data_r4qxlsf
# 
_audit.revision_id    1_0
_audit.creation_date  2015-01-14
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4qxl 
_cell.length_a      25.4250 
_cell.length_b      36.7550 
_cell.length_c      111.4680 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00500 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.512 
_diffrn_reflns.pdbx_d_res_low    55.734 
_diffrn_reflns.limit_h_max       16 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       24 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       73 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            17106 
_diffrn_reflns.pdbx_number_obs   15898 
# 
_entry.id   4qxl 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4qxl 
_symmetry.space_group_name_H-M   'P 21 21 21' 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 '-X+1/2,  -Y,  Z+1/2' 
3 'X+1/2,  -Y+1/2,  -Z' 
4 '-X,  Y+1/2,  -Z+1/2' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1    0    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    4 o  169.010   2.2582  285.645   7.6843  285.645   7.6843  285.645   7.6843  169.010   2.2582  169.010   2.2582 -0.000000 0.000000 
1 1 1    0    0    6 o  174.445   2.3345  304.311   8.1992  304.311   8.1992  304.311   8.1992  174.445   2.3345  174.445   2.3345 -0.000000 0.000000 
1 1 1    0    0    8 o  108.576   1.5530  117.888   3.3965  117.888   3.3965  117.888   3.3965  108.576   1.5530  108.576   1.5530 -0.000000 0.000000 
1 1 1    0    0   10 o  211.340   2.8715  446.648   12.220  446.648   12.220  446.648   12.220  211.340   2.8715  211.340   2.8715 -0.000000 0.000000 
1 1 1    0    0   12 o  480.638   12.647  2310.13  123.176  2310.13  123.176  2310.13  123.176  480.638   12.647  480.638   12.647 -0.000000 0.000000 
1 1 1    0    0   14 o  187.975   2.6132  353.348   9.8925  353.348   9.8925  353.348   9.8925  187.975   2.6132  187.975   2.6132 -0.000000 0.000000 
1 1 1    0    0   16 o   65.367   1.2083   42.729   1.5943   42.729   1.5943   42.729   1.5943   65.367   1.2083   65.367   1.2083 -0.000000 0.000000 
1 1 1    0    0   18 o   48.475   1.0309   23.498   1.0100   23.498   1.0100   23.498   1.0100   48.475   1.0309   48.475   1.0309 -0.000000 0.000000 
1 1 1    0    0   20 o   34.038   1.1022   11.586   0.7625   11.586   0.7625   11.586   0.7625   34.038   1.1022   34.038   1.1022 -0.000000 0.000000 
1 1 1    0    0   22 o  280.365   3.7663  786.043   21.260  786.043   21.260  786.043   21.260  280.365   3.7663  280.365   3.7663 -0.000000 0.000000 
1 1 1    0    0   24 o  220.070   2.9855  484.307   13.230  484.307   13.230  484.307   13.230  220.070   2.9855  220.070   2.9855 -0.000000 0.000000 
1 1 1    0    0   26 o  406.005   5.3669  1648.40   43.868  1648.40   43.868  1648.40   43.868  406.005   5.3669  406.005   5.3669 -0.000000 0.000000 
1 1 1    0    0   28 o   12.821   5.1736   1.6438   1.5943   1.6438   1.5943   1.6438   1.5943   12.821   5.1736   12.821   5.1736 -0.000000 0.000000 
1 1 1    0    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   32 o  349.806   4.6275  1223.64   32.589  1223.64   32.589  1223.64   32.589  349.806   4.6275  349.806   4.6275 -0.000000 0.000000 
1 1 1    0    0   34 o  125.020   1.9608  156.299   4.9413  156.299   4.9413  156.299   4.9413  125.020   1.9608  125.020   1.9608 -0.000000 0.000000 
1 1 1    0    0   36 o  852.980   10.848  7275.74  186.234  7275.74  186.234  7275.74  186.234  852.980   10.848  852.980   10.848 -0.000000 0.000000 
1 1 1    0    0   38 o  613.616   7.8939  3765.24   97.499  3765.24   97.499  3765.24   97.499  613.616   7.8939  613.616   7.8939 -0.000000 0.000000 
1 1 1    0    0   40 o  297.251   4.0253  883.582   24.093  883.582   24.093  883.582   24.093  297.251   4.0253  297.251   4.0253 -0.000000 0.000000 
1 1 1    0    0   42 o  123.766   2.1338  153.180   5.3275  153.180   5.3275  153.180   5.3275  123.766   2.1338  123.766   2.1338 -0.000000 0.000000 
1 1 1    0    0   44 o  326.822   4.4106  1068.12   29.024  1068.12   29.024  1068.12   29.024  326.822   4.4106  326.822   4.4106 -0.000000 0.000000 
1 1 1    0    0   46 o  229.928   3.3712  528.670   15.616  528.670   15.616  528.670   15.616  229.928   3.3712  229.928   3.3712 -0.000000 0.000000 
1 1 1    0    0   48 o   34.758   2.6351   12.081   1.9013   12.081   1.9013   12.081   1.9013   34.758   2.6351   34.758   2.6351 -0.000000 0.000000 
1 1 1    0    0   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   52 o   30.412   3.7567   9.2488   2.4261   9.2488   2.4261   9.2488   2.4261   30.412   3.7567   30.412   3.7567 -0.000000 0.000000 
1 1 1    0    0   54 o  127.545   2.5901  162.677   6.6742  162.677   6.6742  162.677   6.6742  127.545   2.5901  127.545   2.5901 -0.000000 0.000000 
1 1 1    0    0   56 o   98.173   2.1501   96.380   4.2679   96.380   4.2679   96.380   4.2679   98.173   2.1501   98.173   2.1501 -0.000000 0.000000 
1 1 1    0    0   58 o  143.323   5.1515  205.415   15.032  205.415   15.032  205.415   15.032  143.323   5.1515  143.323   5.1515 -0.000000 0.000000 
1 1 1    0    0   60 o  149.842   2.6757  224.527   8.0903  224.527   8.0903  224.527   8.0903  149.842   2.6757  149.842   2.6757 -0.000000 0.000000 
1 1 1    0    0   62 o  235.061   3.9934  552.534   18.933  552.534   18.933  552.534   18.933  235.061   3.9934  235.061   3.9934 -0.000000 0.000000 
1 1 1    0    0   64 o   97.434   3.9155   94.934   7.7833   94.934   7.7833   94.934   7.7833   97.434   3.9155   97.434   3.9155 -0.000000 0.000000 
1 1 1    0    0   66 o   10.991   16.279   1.2081   6.2286   1.2081   6.2286   1.2081   6.2286   10.991   16.279   10.991   16.279 -0.000000 0.000000 
1 1 1    0    0   68 o   54.286   6.4647   29.470   7.4367   29.470   7.4367   29.470   7.4367   54.286   6.4647   54.286   6.4647 -0.000000 0.000000 
1 1 1    0    0   70 o  154.674   4.5739  239.242   14.358  239.242   14.358  239.242   14.358  154.674   4.5739  154.674   4.5739 -0.000000 0.000000 
1 1 1    0    0   72 o   76.991   5.8666   59.276   9.3776   59.276   9.3776   59.276   9.3776   76.991   5.8666   76.991   5.8666 -0.000000 0.000000 
1 1 1    0    1    1 f  217.428   5.7179  472.751   25.192  472.751   25.192  472.751   25.192  217.428   5.7179  217.428   5.7179 -0.000000 0.000000 
1 1 1    0    1    2 o   22.429   0.4805   5.0304   0.2179   5.0304   0.2179   5.0304   0.2179   22.429   0.4805   22.429   0.4805 -0.000000 0.000000 
1 1 1    0    1    3 o  104.534   1.4908  109.273   3.1391  109.273   3.1391  109.273   3.1391  104.534   1.4908  104.534   1.4908 -0.000000 0.000000 
1 1 1    0    1    4 o   88.972   1.2818   79.160   2.2974   79.160   2.2974   79.160   2.2974   88.972   1.2818   88.972   1.2818 -0.000000 0.000000 
1 1 1    0    1    5 o   12.821   0.6772   1.6438   0.1782   1.6438   0.1782   1.6438   0.1782   12.821   0.6772   12.821   0.6772 -0.000000 0.000000 
1 1 1    0    1    6 o   41.913   0.7493   17.567   0.6338   17.567   0.6338   17.567   0.6338   41.913   0.7493   41.913   0.7493 -0.000000 0.000000 
1 1 1    0    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    8 o  356.203   6.5397  1268.81   47.017  1268.81   47.017  1268.81   47.017  356.203   6.5397  356.203   6.5397 -0.000000 0.000000 
1 1 1    0    1    9 o  302.064   3.2623  912.427   19.815  912.427   19.815  912.427   19.815  302.064   3.2623  302.064   3.2623 -0.000000 0.000000 
1 1 1    0    1   10 o  214.752   2.3914  461.185   10.328  461.185   10.328  461.185   10.328  214.752   2.3914  214.752   2.3914 -0.000000 0.000000 
1 1 1    0    1   11 o  345.400   3.7667  1193.01   26.162  1193.01   26.162  1193.01   26.162  345.400   3.7667  345.400   3.7667 -0.000000 0.000000 
1 1 1    0    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   13 o  243.387   2.3827  592.372   11.655  592.372   11.655  592.372   11.655  243.387   2.3827  243.387   2.3827 -0.000000 0.000000 
1 1 1    0    1   14 o  468.891   4.9704  2198.59   46.858  2198.59   46.858  2198.59   46.858  468.891   4.9704  468.891   4.9704 -0.000000 0.000000 
1 1 1    0    1   15 o   10.810   1.2964   1.1685   0.2971   1.1685   0.2971   1.1685   0.2971   10.810   1.2964   10.810   1.2964 -0.000000 0.000000 
1 1 1    0    1   16 o  209.465   2.0301  438.756   8.5458  438.756   8.5458  438.756   8.5458  209.465   2.0301  209.465   2.0301 -0.000000 0.000000 
1 1 1    0    1   17 o  259.302   2.5121  672.373   13.091  672.373   13.091  672.373   13.091  259.302   2.5121  259.302   2.5121 -0.000000 0.000000 
1 1 1    0    1   18 o  435.024   4.0331  1892.46   35.253  1892.46   35.253  1892.46   35.253  435.024   4.0331  435.024   4.0331 -0.000000 0.000000 
1 1 1    0    1   19 o  211.146   2.0605  445.826   8.7438  445.826   8.7438  445.826   8.7438  211.146   2.0605  211.146   2.0605 -0.000000 0.000000 
1 1 1    0    1   20 o  170.657   1.7147  291.240   5.8820  291.240   5.8820  291.240   5.8820  170.657   1.7147  170.657   1.7147 -0.000000 0.000000 
1 1 1    0    1   21 o  446.206   4.0858  1991.00   36.629  1991.00   36.629  1991.00   36.629  446.206   4.0858  446.206   4.0858 -0.000000 0.000000 
1 1 1    0    1   22 f  316.651   2.9865  1002.68   19.003  1002.68   19.003  1002.68   19.003  316.651   2.9865  316.651   2.9865 -0.000000 0.000000 
1 1 1    0    1   23 o  461.516   4.2906  2129.97   39.788  2129.97   39.788  2129.97   39.788  461.516   4.2906  461.516   4.2906 -0.000000 0.000000 
1 1 1    0    1   24 o  399.733   3.7282  1597.86   29.945  1597.86   29.945  1597.86   29.945  399.733   3.7282  399.733   3.7282 -0.000000 0.000000 
1 1 1    0    1   25 o  230.107   2.2526  529.492   10.417  529.492   10.417  529.492   10.417  230.107   2.2526  230.107   2.2526 -0.000000 0.000000 
1 1 1    0    1   26 o  395.268   3.6508  1562.37   28.994  1562.37   28.994  1562.37   28.994  395.268   3.6508  395.268   3.6508 -0.000000 0.000000 
1 1 1    0    1   27 o  120.798   1.9516  145.922   4.7532  145.922   4.7532  145.922   4.7532  120.798   1.9516  120.798   1.9516 -0.000000 0.000000 
1 1 1    0    1   28 o  138.892   2.1297  192.909   5.9612  192.909   5.9612  192.909   5.9612  138.892   2.1297  138.892   2.1297 -0.000000 0.000000 
1 1 1    0    1   29 f  247.456   2.3796  612.345   11.833  612.345   11.833  612.345   11.833  247.456   2.3796  247.456   2.3796 -0.000000 0.000000 
1 1 1    0    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   32 o  255.330   2.4394  651.935   12.517  651.935   12.517  651.935   12.517  255.330   2.4394  255.330   2.4394 -0.000000 0.000000 
1 1 1    0    1   33 o   11.983   3.0760   1.4358   0.8318   1.4358   0.8318   1.4358   0.8318   11.983   3.0760   11.983   3.0760 -0.000000 0.000000 
1 1 1    0    1   34 f  320.341   3.0519  1026.19   19.646  1026.19   19.646  1026.19   19.646  320.341   3.0519  320.341   3.0519 -0.000000 0.000000 
1 1 1    0    1   35 o  356.029   3.3579  1267.57   24.023  1267.57   24.023  1267.57   24.023  356.029   3.3579  356.029   3.3579 -0.000000 0.000000 
1 1 1    0    1   36 o  245.544   2.4139  602.918   11.913  602.918   11.913  602.918   11.913  245.544   2.4139  245.544   2.4139 -0.000000 0.000000 
1 1 1    0    1   37 o  158.229   1.6591  250.363   5.2780  250.363   5.2780  250.363   5.2780  158.229   1.6591  158.229   1.6591 -0.000000 0.000000 
1 1 1    0    1   38 o  120.896   1.3562  146.160   3.2975  146.160   3.2975  146.160   3.2975  120.896   1.3562  120.896   1.3562 -0.000000 0.000000 
1 1 1    0    1   39 o  524.426   4.8099  2750.23   50.681  2750.23   50.681  2750.23   50.681  524.426   4.8099  524.426   4.8099 -0.000000 0.000000 
1 1 1    0    1   40 o   16.502   2.7167   2.7232   0.9704   2.7232   0.9704   2.7232   0.9704   16.502   2.7167   16.502   2.7167 -0.000000 0.000000 
1 1 1    0    1   41 o  142.579   1.5027  203.286   4.3075  203.286   4.3075  203.286   4.3075  142.579   1.5027  142.579   1.5027 -0.000000 0.000000 
1 1 1    0    1   42 o  272.538   2.6756  742.769   14.656  742.769   14.656  742.769   14.656  272.538   2.6756  272.538   2.6756 -0.000000 0.000000 
1 1 1    0    1   43 o  167.015   1.7635  278.941   5.9216  278.941   5.9216  278.941   5.9216  167.015   1.7635  167.015   1.7635 -0.000000 0.000000 
1 1 1    0    1   44 o  315.697   3.0715  996.647   19.488  996.647   19.488  996.647   19.488  315.697   3.0715  315.697   3.0715 -0.000000 0.000000 
1 1 1    0    1   45 o  128.669   1.5187  165.558   3.9313  165.558   3.9313  165.558   3.9313  128.669   1.5187  128.669   1.5187 -0.000000 0.000000 
1 1 1    0    1   46 o  134.862   1.5042  181.878   4.0798  181.878   4.0798  181.878   4.0798  134.862   1.5042  134.862   1.5042 -0.000000 0.000000 
1 1 1    0    1   47 o   56.590   1.5961   32.024   1.8319   32.024   1.8319   32.024   1.8319   56.590   1.5961   56.590   1.5961 -0.000000 0.000000 
1 1 1    0    1   48 o  109.774   1.5630  120.502   3.4559  120.502   3.4559  120.502   3.4559  109.774   1.5630  109.774   1.5630 -0.000000 0.000000 
1 1 1    0    1   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   51 o   47.464   1.9322   22.528   1.8716   22.528   1.8716   22.528   1.8716   47.464   1.9322   47.464   1.9322 -0.000000 0.000000 
1 1 1    0    1   52 o  265.547   2.9888  705.150   15.963  705.150   15.963  705.150   15.963  265.547   2.9888  265.547   2.9888 -0.000000 0.000000 
1 1 1    0    1   53 o  197.348   2.3593  389.461   9.3677  389.461   9.3677  389.461   9.3677  197.348   2.3593  197.348   2.3593 -0.000000 0.000000 
1 1 1    0    1   54 o  289.993   3.5720  840.962   20.845  840.962   20.845  840.962   20.845  289.993   3.5720  289.993   3.5720 -0.000000 0.000000 
1 1 1    0    1   55 o   47.744   2.6340   22.795   2.5845   22.795   2.5845   22.795   2.5845   47.744   2.6340   47.744   2.6340 -0.000000 0.000000 
1 1 1    0    1   56 o   62.272   2.1725   38.778   2.7529   38.778   2.7529   38.778   2.7529   62.272   2.1725   62.272   2.1725 -0.000000 0.000000 
1 1 1    0    1   57 o   68.950   2.2747   47.541   3.1886   47.541   3.1886   47.541   3.1886   68.950   2.2747   68.950   2.2747 -0.000000 0.000000 
1 1 1    0    1   58 o  132.447   3.7160  175.421   9.9816  175.421   9.9816  175.421   9.9816  132.447   3.7160  132.447   3.7160 -0.000000 0.000000 
1 1 1    0    1   59 o   22.005   6.3510   4.8423   3.1985   4.8423   3.1985   4.8423   3.1985   22.005   6.3510   22.005   6.3510 -0.000000 0.000000 
1 1 1    0    1   60 o   70.139   2.5513   49.195   3.6441   49.195   3.6441   49.195   3.6441   70.139   2.5513   70.139   2.5513 -0.000000 0.000000 
1 1 1    0    1   61 f  170.631   2.3172  291.151   7.9615  291.151   7.9615  291.151   7.9615  170.631   2.3172  170.631   2.3172 -0.000000 0.000000 
1 1 1    0    1   62 o  104.808   2.1603  109.847   4.5749  109.847   4.5749  109.847   4.5749  104.808   2.1603  104.808   2.1603 -0.000000 0.000000 
1 1 1    0    1   63 o   82.648   2.6358   68.307   4.4264   68.307   4.4264   68.307   4.4264   82.648   2.6358   82.648   2.6358 -0.000000 0.000000 
1 1 1    0    1   64 o   56.124   3.4326   31.500   3.9709   31.500   3.9709   31.500   3.9709   56.124   3.4326   56.124   3.4326 -0.000000 0.000000 
1 1 1    0    1   65 o   65.602   2.5178   43.036   3.3668   43.036   3.3668   43.036   3.3668   65.602   2.5178   65.602   2.5178 -0.000000 0.000000 
1 1 1    0    1   66 f   91.831   2.7412   84.329   5.1096   84.329   5.1096   84.329   5.1096   91.831   2.7412   91.831   2.7412 -0.000000 0.000000 
1 1 1    0    1   67 o   90.072   3.0061   81.130   5.5057   81.130   5.5057   81.130   5.5057   90.072   3.0061   90.072   3.0061 -0.000000 0.000000 
1 1 1    0    1   68 o   89.698   2.4988   80.457   4.5452   80.457   4.5452   80.457   4.5452   89.698   2.4988   89.698   2.4988 -0.000000 0.000000 
1 1 1    0    1   69 o   0.0000   19.802  -0.2971   3.9214  -0.2971   3.9214  -0.2971   3.9214   0.0000   19.802   0.0000   19.802 -0.000000 0.000000 
1 1 1    0    1   70 o   18.617   9.9309   3.4658   4.6838   3.4658   4.6838   3.4658   4.6838   18.617   9.9309   18.617   9.9309 -0.000000 0.000000 
1 1 1    0    1   71 f   28.944   7.4967   8.3774   4.9017   8.3774   4.9017   8.3774   4.9017   28.944   7.4967   28.944   7.4967 -0.000000 0.000000 
1 1 1    0    1   72 o   65.865   4.2315   43.382   5.7533   43.382   5.7533   43.382   5.7533   65.865   4.2315   65.865   4.2315 -0.000000 0.000000 
1 1 1    0    1   73 o   27.631   8.9180   7.6348   5.7236   7.6348   5.7236   7.6348   5.7236   27.631   8.9180   27.631   8.9180 -0.000000 0.000000 
1 1 1    0    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    1 o   16.351   0.3594   2.6736   0.1188   2.6736   0.1188   2.6736   0.1188   16.351   0.3594   16.351   0.3594 -0.000000 0.000000 
1 1 1    0    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    3 o  192.650   1.8645  371.142   7.2189  371.142   7.2189  371.142   7.2189  192.650   1.8645  192.650   1.8645 -0.000000 0.000000 
1 1 1    0    2    4 o   73.577   0.8031   54.136   1.1883   54.136   1.1883   54.136   1.1883   73.577   0.8031   73.577   0.8031 -0.000000 0.000000 
1 1 1    0    2    5 o   92.427   0.9805   85.428   1.8220   85.428   1.8220   85.428   1.8220   92.427   0.9805   92.427   0.9805 -0.000000 0.000000 
1 1 1    0    2    6 o  154.841   1.7899  239.757   5.5751  239.757   5.5751  239.757   5.5751  154.841   1.7899  154.841   1.7899 -0.000000 0.000000 
1 1 1    0    2    7 o  275.228   3.6404  757.504   20.171  757.504   20.171  757.504   20.171  275.228   3.6404  275.228   3.6404 -0.000000 0.000000 
1 1 1    0    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    9 o  273.468   3.6331  747.849   20.003  747.849   20.003  747.849   20.003  273.468   3.6331  273.468   3.6331 -0.000000 0.000000 
1 1 1    0    2   10 o  149.743   2.1438  224.230   6.4663  224.230   6.4663  224.230   6.4663  149.743   2.1438  149.743   2.1438 -0.000000 0.000000 
1 1 1    0    2   11 o   81.950   1.3424   67.158   2.2181   67.158   2.2181   67.158   2.2181   81.950   1.3424   81.950   1.3424 -0.000000 0.000000 
1 1 1    0    2   12 o   39.916   0.8712   15.933   0.7031   15.933   0.7031   15.933   0.7031   39.916   0.8712   39.916   0.8712 -0.000000 0.000000 
1 1 1    0    2   13 o  115.480   1.6982  133.356   3.9511  133.356   3.9511  133.356   3.9511  115.480   1.6982  115.480   1.6982 -0.000000 0.000000 
1 1 1    0    2   14 o  186.717   2.6148  348.634   9.8331  348.634   9.8331  348.634   9.8331  186.717   2.6148  186.717   2.6148 -0.000000 0.000000 
1 1 1    0    2   15 o  150.696   2.1790  227.092   6.6148  227.092   6.6148  227.092   6.6148  150.696   2.1790  150.696   2.1790 -0.000000 0.000000 
1 1 1    0    2   16 f  332.613   3.6022  1106.32   24.093  1106.32   24.093  1106.32   24.093  332.613   3.6022  332.613   3.6022 -0.000000 0.000000 
1 1 1    0    2   17 o   8.9560   2.0354   0.8021   0.4060   0.8021   0.4060   0.8021   0.4060   8.9560   2.0354   8.9560   2.0354 -0.000000 0.000000 
1 1 1    0    2   18 o   76.072   1.0086   57.870   1.5448   57.870   1.5448   57.870   1.5448   76.072   1.0086   76.072   1.0086 -0.000000 0.000000 
1 1 1    0    2   19 o  414.615   4.4129  1719.06   36.787  1719.06   36.787  1719.06   36.787  414.615   4.4129  414.615   4.4129 -0.000000 0.000000 
1 1 1    0    2   20 o  371.887   4.0414  1383.00   30.222  1383.00   30.222  1383.00   30.222  371.887   4.0414  371.887   4.0414 -0.000000 0.000000 
1 1 1    0    2   21 o   57.930   0.9074   33.559   1.0596   33.559   1.0596   33.559   1.0596   57.930   0.9074   57.930   0.9074 -0.000000 0.000000 
1 1 1    0    2   22 o  248.315   2.7760  616.603   13.863  616.603   13.863  616.603   13.863  248.315   2.7760  248.315   2.7760 -0.000000 0.000000 
1 1 1    0    2   23 o  131.990   1.5996  174.213   4.2481  174.213   4.2481  174.213   4.2481  131.990   1.5996  131.990   1.5996 -0.000000 0.000000 
1 1 1    0    2   24 o  623.588   6.5328  3888.61   81.903  3888.61   81.903  3888.61   81.903  623.588   6.5328  623.588   6.5328 -0.000000 0.000000 
1 1 1    0    2   25 o   57.673   1.0549   33.262   1.2279   33.262   1.2279   33.262   1.2279   57.673   1.0549   57.673   1.0549 -0.000000 0.000000 
1 1 1    0    2   26 o  117.165   1.8032  137.277   4.2580  137.277   4.2580  137.277   4.2580  117.165   1.8032  117.165   1.8032 -0.000000 0.000000 
1 1 1    0    2   27 o  351.593   3.7623  1236.18   26.598  1236.18   26.598  1236.18   26.598  351.593   3.7623  351.593   3.7623 -0.000000 0.000000 
1 1 1    0    2   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   29 o  442.056   5.7941  1954.13   51.562  1954.13   51.562  1954.13   51.562  442.056   5.7941  442.056   5.7941 -0.000000 0.000000 
1 1 1    0    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   31 o  247.916   4.8437  614.622   24.251  614.622   24.251  614.622   24.251  247.916   4.8437  247.916   4.8437 -0.000000 0.000000 
1 1 1    0    2   32 o  377.017   4.0779  1421.42   30.915  1421.42   30.915  1421.42   30.915  377.017   4.0779  377.017   4.0779 -0.000000 0.000000 
1 1 1    0    2   33 o   27.987   1.8993   7.8328   1.0992   7.8328   1.0992   7.8328   1.0992   27.987   1.8993   27.987   1.8993 -0.000000 0.000000 
1 1 1    0    2   34 o   97.961   1.2954   95.964   2.5548   95.964   2.5548   95.964   2.5548   97.961   1.2954   97.961   1.2954 -0.000000 0.000000 
1 1 1    0    2   35 o  129.910   1.6550  168.767   4.3274  168.767   4.3274  168.767   4.3274  129.910   1.6550  129.910   1.6550 -0.000000 0.000000 
1 1 1    0    2   36 o  166.106   1.9469  275.911   6.5059  275.911   6.5059  275.911   6.5059  166.106   1.9469  166.106   1.9469 -0.000000 0.000000 
1 1 1    0    2   37 f   41.759   1.4567   17.438   1.2378   17.438   1.2378   17.438   1.2378   41.759   1.4567   41.759   1.4567 -0.000000 0.000000 
1 1 1    0    2   38 o   97.419   1.3076   94.905   2.5647   94.905   2.5647   94.905   2.5647   97.419   1.3076   97.419   1.3076 -0.000000 0.000000 
1 1 1    0    2   39 o   13.753   3.7397   1.8914   1.1685   1.8914   1.1685   1.8914   1.1685   13.753   3.7397   13.753   3.7397 -0.000000 0.000000 
1 1 1    0    2   40 o  188.743   2.1571  356.239   8.1893  356.239   8.1893  356.239   8.1893  188.743   2.1571  188.743   2.1571 -0.000000 0.000000 
1 1 1    0    2   41 o   97.027   1.4235   94.142   2.7826   94.142   2.7826   94.142   2.7826   97.027   1.4235   97.027   1.4235 -0.000000 0.000000 
1 1 1    0    2   42 o  184.049   2.1344  338.741   7.9021  338.741   7.9021  338.741   7.9021  184.049   2.1344  184.049   2.1344 -0.000000 0.000000 
1 1 1    0    2   43 o  175.977   2.1088  309.678   7.4664  309.678   7.4664  309.678   7.4664  175.977   2.1088  175.977   2.1088 -0.000000 0.000000 
1 1 1    0    2   44 o  293.564   3.3006  861.796   19.488  861.796   19.488  861.796   19.488  293.564   3.3006  293.564   3.3006 -0.000000 0.000000 
1 1 1    0    2   45 o   14.386   4.2572   2.0696   1.4061   2.0696   1.4061   2.0696   1.4061   14.386   4.2572   14.386   4.2572 -0.000000 0.000000 
1 1 1    0    2   46 o   52.212   1.9365   27.261   2.0597   27.261   2.0597   27.261   2.0597   52.212   1.9365   52.212   1.9365 -0.000000 0.000000 
1 1 1    0    2   47 o   10.810   5.6924   1.1685   1.5547   1.1685   1.5547   1.1685   1.5547   10.810   5.6924   10.810   5.6924 -0.000000 0.000000 
1 1 1    0    2   48 o  114.947   1.7527  132.128   4.0600  132.128   4.0600  132.128   4.0600  114.947   1.7527  114.947   1.7527 -0.000000 0.000000 
1 1 1    0    2   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   50 o   29.553   3.5257   8.7339   2.2082   8.7339   2.2082   8.7339   2.2082   29.553   3.5257   29.553   3.5257 -0.000000 0.000000 
1 1 1    0    2   51 o   12.821   6.1383   1.6438   1.9508   1.6438   1.9508   1.6438   1.9508   12.821   6.1383   12.821   6.1383 -0.000000 0.000000 
1 1 1    0    2   52 o   15.544   5.4241   2.4162   1.9805   2.4162   1.9805   2.4162   1.9805   15.544   5.4241   15.544   5.4241 -0.000000 0.000000 
1 1 1    0    2   53 o  111.559   2.0450  124.453   4.6046  124.453   4.6046  124.453   4.6046  111.559   2.0450  111.559   2.0450 -0.000000 0.000000 
1 1 1    0    2   54 o   6.6008   10.664   0.4357   2.5449   0.4357   2.5449   0.4357   2.5449   6.6008   10.664   6.6008   10.664 -0.000000 0.000000 
1 1 1    0    2   55 o   32.490   3.1399   10.556   2.1389   10.556   2.1389   10.556   2.1389   32.490   3.1399   32.490   3.1399 -0.000000 0.000000 
1 1 1    0    2   56 o  144.764   2.0715  209.565   6.0405  209.565   6.0405  209.565   6.0405  144.764   2.0715  144.764   2.0715 -0.000000 0.000000 
1 1 1    0    2   57 o  200.719   2.4761  402.879   10.001  402.879   10.001  402.879   10.001  200.719   2.4761  200.719   2.4761 -0.000000 0.000000 
1 1 1    0    2   58 o  153.360   3.2932  235.192   10.209  235.192   10.209  235.192   10.209  153.360   3.2932  153.360   3.2932 -0.000000 0.000000 
1 1 1    0    2   59 o   45.417   3.4248   20.627   3.2282   20.627   3.2282   20.627   3.2282   45.417   3.4248   45.417   3.4248 -0.000000 0.000000 
1 1 1    0    2   60 o   70.323   2.3953   49.453   3.4262   49.453   3.4262   49.453   3.4262   70.323   2.3953   70.323   2.3953 -0.000000 0.000000 
1 1 1    0    2   61 o   13.571   7.9330   1.8418   2.7826   1.8418   2.7826   1.8418   2.7826   13.571   7.9330   13.571   7.9330 -0.000000 0.000000 
1 1 1    0    2   62 o   39.854   3.4989   15.883   2.9113   15.883   2.9113   15.883   2.9113   39.854   3.4989   39.854   3.4989 -0.000000 0.000000 
1 1 1    0    2   63 o  109.231   2.0166  119.314   4.4462  119.314   4.4462  119.314   4.4462  109.231   2.0166  109.231   2.0166 -0.000000 0.000000 
1 1 1    0    2   64 o   20.026   7.8369   4.0105   3.7530   4.0105   3.7530   4.0105   3.7530   20.026   7.8369   20.026   7.8369 -0.000000 0.000000 
1 1 1    0    2   65 o   50.201   4.0025   25.202   4.1788   25.202   4.1788   25.202   4.1788   50.201   4.0025   50.201   4.0025 -0.000000 0.000000 
1 1 1    0    2   66 o   11.081   10.652   1.2279   3.4955   1.2279   3.4955   1.2279   3.4955   11.081   10.652   11.081   10.652 -0.000000 0.000000 
1 1 1    0    2   67 o   10.148   11.218   1.0299   3.5352   1.0299   3.5352   1.0299   3.5352   10.148   11.218   10.148   11.218 -0.000000 0.000000 
1 1 1    0    2   68 o   34.572   5.3069   11.952   3.9511   11.952   3.9511   11.952   3.9511   34.572   5.3069   34.572   5.3069 -0.000000 0.000000 
1 1 1    0    2   69 o   53.189   3.7756   28.291   4.1590   28.291   4.1590   28.291   4.1590   53.189   3.7756   53.189   3.7756 -0.000000 0.000000 
1 1 1    0    2   70 o   28.005   7.7222   7.8427   4.9215   7.8427   4.9215   7.8427   4.9215   28.005   7.7222   28.005   7.7222 -0.000000 0.000000 
1 1 1    0    2   71 o   39.642   6.1651   15.715   5.2681   15.715   5.2681   15.715   5.2681   39.642   6.1651   39.642   6.1651 -0.000000 0.000000 
1 1 1    0    2   72 o   21.960   7.9925   4.8225   4.1491   4.8225   4.1491   4.8225   4.1491   21.960   7.9925   21.960   7.9925 -0.000000 0.000000 
1 1 1    0    2   73 o  121.875   3.0771  148.536   7.5951  148.536   7.5951  148.536   7.5951  121.875   3.0771  121.875   3.0771 -0.000000 0.000000 
1 1 1    0    3    1 o   98.113   1.0441   96.261   2.0597   96.261   2.0597   96.261   2.0597   98.113   1.0441   98.113   1.0441 -0.000000 0.000000 
1 1 1    0    3    2 o   11.126   0.5642   1.2378   0.1287   1.2378   0.1287   1.2378   0.1287   11.126   0.5642   11.126   0.5642 -0.000000 0.000000 
1 1 1    0    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    4 f  337.971   3.6559  1142.24   24.845  1142.24   24.845  1142.24   24.845  337.971   3.6559  337.971   3.6559 -0.000000 0.000000 
1 1 1    0    3    5 o   21.870   0.7785   4.7829   0.3466   4.7829   0.3466   4.7829   0.3466   21.870   0.7785   21.870   0.7785 -0.000000 0.000000 
1 1 1    0    3    6 o  306.802   3.6449  941.273   22.498  941.273   22.498  941.273   22.498  306.802   3.6449  306.802   3.6449 -0.000000 0.000000 
1 1 1    0    3    7 o  112.227   1.6554  125.949   3.7431  125.949   3.7431  125.949   3.7431  112.227   1.6554  112.227   1.6554 -0.000000 0.000000 
1 1 1    0    3    8 o  363.522   4.2572  1321.49   31.133  1321.49   31.133  1321.49   31.133  363.522   4.2572  363.522   4.2572 -0.000000 0.000000 
1 1 1    0    3    9 o  202.826   2.2504  411.385   9.1795  411.385   9.1795  411.385   9.1795  202.826   2.2504  202.826   2.2504 -0.000000 0.000000 
1 1 1    0    3   10 o   6.4490   2.3395   0.4159   0.3565   0.4159   0.3565   0.4159   0.3565   6.4490   2.3395   6.4490   2.3395 -0.000000 0.000000 
1 1 1    0    3   11 o   31.421   0.7936   9.8727   0.5050   9.8727   0.5050   9.8727   0.5050   31.421   0.7936   31.421   0.7936 -0.000000 0.000000 
1 1 1    0    3   12 o   14.993   1.3887   2.2478   0.4357   2.2478   0.4357   2.2478   0.4357   14.993   1.3887   14.993   1.3887 -0.000000 0.000000 
1 1 1    0    3   13 o  138.202   2.0237  190.998   5.6345  190.998   5.6345  190.998   5.6345  138.202   2.0237  138.202   2.0237 -0.000000 0.000000 
1 1 1    0    3   14 o   85.983   1.3767   73.931   2.3865   73.931   2.3865   73.931   2.3865   85.983   1.3767   85.983   1.3767 -0.000000 0.000000 
1 1 1    0    3   15 o   39.779   1.0200   15.824   0.8219   15.824   0.8219   15.824   0.8219   39.779   1.0200   39.779   1.0200 -0.000000 0.000000 
1 1 1    0    3   16 o  162.239   2.3391  263.216   7.6447  263.216   7.6447  263.216   7.6447  162.239   2.3391  162.239   2.3391 -0.000000 0.000000 
1 1 1    0    3   17 o   13.608   1.9043   1.8518   0.5545   1.8518   0.5545   1.8518   0.5545   13.608   1.9043   13.608   1.9043 -0.000000 0.000000 
1 1 1    0    3   18 f  196.558   2.7292  386.352   10.804  386.352   10.804  386.352   10.804  196.558   2.7292  196.558   2.7292 -0.000000 0.000000 
1 1 1    0    3   19 o   20.223   1.2584   4.0897   0.5248   4.0897   0.5248   4.0897   0.5248   20.223   1.2584   20.223   1.2584 -0.000000 0.000000 
1 1 1    0    3   20 o   64.367   1.2569   41.432   1.6339   41.432   1.6339   41.432   1.6339   64.367   1.2569   64.367   1.2569 -0.000000 0.000000 
1 1 1    0    3   21 o  202.071   2.2781  408.326   9.2587  408.326   9.2587  408.326   9.2587  202.071   2.2781  202.071   2.2781 -0.000000 0.000000 
1 1 1    0    3   22 o   70.639   1.2368   49.898   1.7626   49.898   1.7626   49.898   1.7626   70.639   1.2368   70.639   1.2368 -0.000000 0.000000 
1 1 1    0    3   23 o   30.880   1.4874   9.5360   0.9407   9.5360   0.9407   9.5360   0.9407   30.880   1.4874   30.880   1.4874 -0.000000 0.000000 
1 1 1    0    3   24 o  467.199   4.9620  2182.75   46.611  2182.75   46.611  2182.75   46.611  467.199   4.9620  467.199   4.9620 -0.000000 0.000000 
1 1 1    0    3   25 o  365.575   4.3434  1336.45   31.945  1336.45   31.945  1336.45   31.945  365.575   4.3434  365.575   4.3434 -0.000000 0.000000 
1 1 1    0    3   26 o   71.813   1.3253   51.572   1.9211   51.572   1.9211   51.572   1.9211   71.813   1.3253   71.813   1.3253 -0.000000 0.000000 
1 1 1    0    3   27 f  239.093   6.5675  571.656   31.836  571.656   31.836  571.656   31.836  239.093   6.5675  239.093   6.5675 -0.000000 0.000000 
1 1 1    0    3   28 o  110.394   1.8370  121.869   4.0897  121.869   4.0897  121.869   4.0897  110.394   1.8370  110.394   1.8370 -0.000000 0.000000 
1 1 1    0    3   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   31 o  250.777   2.7529  628.892   13.883  628.892   13.883  628.892   13.883  250.777   2.7529  250.777   2.7529 -0.000000 0.000000 
1 1 1    0    3   32 o  406.797   4.3498  1654.84   35.579  1654.84   35.579  1654.84   35.579  406.797   4.3498  406.797   4.3498 -0.000000 0.000000 
1 1 1    0    3   33 o   33.139   1.5904   10.982   1.0794   10.982   1.0794   10.982   1.0794   33.139   1.5904   33.139   1.5904 -0.000000 0.000000 
1 1 1    0    3   34 o   0.0000   10.625  -1.6438   1.1289  -1.6438   1.1289  -1.6438   1.1289   0.0000   10.625   0.0000   10.625 -0.000000 0.000000 
1 1 1    0    3   35 o  437.102   4.6714  1910.58   41.055  1910.58   41.055  1910.58   41.055  437.102   4.6714  437.102   4.6714 -0.000000 0.000000 
1 1 1    0    3   36 o   13.126   3.6435   1.7230   1.0893   1.7230   1.0893   1.7230   1.0893   13.126   3.6435   13.126   3.6435 -0.000000 0.000000 
1 1 1    0    3   37 o  175.988   2.1003  309.717   7.4367  309.717   7.4367  309.717   7.4367  175.988   2.1003  175.988   2.1003 -0.000000 0.000000 
1 1 1    0    3   38 o   50.250   1.2554   25.251   1.2774   25.251   1.2774   25.251   1.2774   50.250   1.2554   50.250   1.2554 -0.000000 0.000000 
1 1 1    0    3   39 o  193.643   2.2851  374.974   8.9023  374.974   8.9023  374.974   8.9023  193.643   2.2851  193.643   2.2851 -0.000000 0.000000 
1 1 1    0    3   40 o  317.234   3.4353  1006.37   21.914  1006.37   21.914  1006.37   21.914  317.234   3.4353  317.234   3.4353 -0.000000 0.000000 
1 1 1    0    3   41 o  110.672   1.5770  122.483   3.5154  122.483   3.5154  122.483   3.5154  110.672   1.5770  110.672   1.5770 -0.000000 0.000000 
1 1 1    0    3   42 o  189.912   2.2058  360.665   8.4269  360.665   8.4269  360.665   8.4269  189.912   2.2058  189.912   2.2058 -0.000000 0.000000 
1 1 1    0    3   43 o  328.251   3.6749  1077.49   24.261  1077.49   24.261  1077.49   24.261  328.251   3.6749  328.251   3.6749 -0.000000 0.000000 
1 1 1    0    3   44 o  110.417   1.5319  121.918   3.4064  121.918   3.4064  121.918   3.4064  110.417   1.5319  110.417   1.5319 -0.000000 0.000000 
1 1 1    0    3   45 o  155.434   1.9657  241.599   6.1494  241.599   6.1494  241.599   6.1494  155.434   1.9657  155.434   1.9657 -0.000000 0.000000 
1 1 1    0    3   46 o   20.683   3.5086   4.2778   1.5745   4.2778   1.5745   4.2778   1.5745   20.683   3.5086   20.683   3.5086 -0.000000 0.000000 
1 1 1    0    3   47 o   54.704   1.8688   29.925   2.0795   29.925   2.0795   29.925   2.0795   54.704   1.8688   54.704   1.8688 -0.000000 0.000000 
1 1 1    0    3   48 o   40.336   4.2892   16.270   3.6441   16.270   3.6441   16.270   3.6441   40.336   4.2892   40.336   4.2892 -0.000000 0.000000 
1 1 1    0    3   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   50 o  148.755   1.9608  221.279   5.8721  221.279   5.8721  221.279   5.8721  148.755   1.9608  148.755   1.9608 -0.000000 0.000000 
1 1 1    0    3   51 o   98.430   1.8439   96.885   3.6639   96.885   3.6639   96.885   3.6639   98.430   1.8439   98.430   1.8439 -0.000000 0.000000 
1 1 1    0    3   52 o   87.507   1.7257   76.575   3.0499   76.575   3.0499   76.575   3.0499   87.507   1.7257   87.507   1.7257 -0.000000 0.000000 
1 1 1    0    3   53 o  120.966   2.0134  146.328   4.9116  146.328   4.9116  146.328   4.9116  120.966   2.0134  120.966   2.0134 -0.000000 0.000000 
1 1 1    0    3   54 o   15.671   6.0625   2.4558   2.2677   2.4558   2.2677   2.4558   2.2677   15.671   6.0625   15.671   6.0625 -0.000000 0.000000 
1 1 1    0    3   55 o   29.436   3.8670   8.6646   2.4261   8.6646   2.4261   8.6646   2.4261   29.436   3.8670   29.436   3.8670 -0.000000 0.000000 
1 1 1    0    3   56 o   42.301   3.1702   17.894   2.7826   17.894   2.7826   17.894   2.7826   42.301   3.1702   42.301   3.1702 -0.000000 0.000000 
1 1 1    0    3   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   59 o  212.131   2.6143  449.995   11.160  449.995   11.160  449.995   11.160  212.131   2.6143  212.131   2.6143 -0.000000 0.000000 
1 1 1    0    3   60 o   20.149   6.5892   4.0600   3.0896   4.0600   3.0896   4.0600   3.0896   20.149   6.5892   20.149   6.5892 -0.000000 0.000000 
1 1 1    0    3   61 o   0.0000   16.799  -0.2872   2.8222  -0.2872   2.8222  -0.2872   2.8222   0.0000   16.799   0.0000   16.799 -0.000000 0.000000 
1 1 1    0    3   62 o   52.070   2.7695   27.113   2.9608   27.113   2.9608   27.113   2.9608   52.070   2.7695   52.070   2.7695 -0.000000 0.000000 
1 1 1    0    3   63 o   68.344   2.8597   46.710   3.9907   46.710   3.9907   46.710   3.9907   68.344   2.8597   68.344   2.8597 -0.000000 0.000000 
1 1 1    0    3   64 o  126.136   2.1292  159.102   5.4166  159.102   5.4166  159.102   5.4166  126.136   2.1292  126.136   2.1292 -0.000000 0.000000 
1 1 1    0    3   65 o  121.892   2.2140  148.576   5.4463  148.576   5.4463  148.576   5.4463  121.892   2.2140  121.892   2.2140 -0.000000 0.000000 
1 1 1    0    3   66 o  124.695   2.4925  155.488   6.2781  155.488   6.2781  155.488   6.2781  124.695   2.4925  124.695   2.4925 -0.000000 0.000000 
1 1 1    0    3   67 o   78.827   2.6136   62.138   4.1887   62.138   4.1887   62.138   4.1887   78.827   2.6136   78.827   2.6136 -0.000000 0.000000 
1 1 1    0    3   68 o  162.599   2.6909  264.384   8.8230  264.384   8.8230  264.384   8.8230  162.599   2.6909  162.599   2.6909 -0.000000 0.000000 
1 1 1    0    3   69 f   66.427   3.7407   44.125   5.1096   44.125   5.1096   44.125   5.1096   66.427   3.7407   66.427   3.7407 -0.000000 0.000000 
1 1 1    0    3   70 o   53.217   3.4776   28.321   3.8223   28.321   3.8223   28.321   3.8223   53.217   3.4776   53.217   3.4776 -0.000000 0.000000 
1 1 1    0    3   71 o   29.351   7.5078   8.6151   4.9710   8.6151   4.9710   8.6151   4.9710   29.351   7.5078   29.351   7.5078 -0.000000 0.000000 
1 1 1    0    3   72 o  151.570   3.2161  229.736   9.8529  229.736   9.8529  229.736   9.8529  151.570   3.2161  151.570   3.2161 -0.000000 0.000000 
1 1 1    0    3   73 o   96.341   5.1701   92.815   10.229   92.815   10.229   92.815   10.229   96.341   5.1701   96.341   5.1701 -0.000000 0.000000 
1 1 1    0    4    0 o   64.605   1.1244   41.739   1.4656   41.739   1.4656   41.739   1.4656   64.605   1.1244   64.605   1.1244 0.000000 0.000000 
1 1 1    0    4    1 o  300.168   2.8369  901.010   17.111  901.010   17.111  901.010   17.111  300.168   2.8369  300.168   2.8369 -0.000000 0.000000 
1 1 1    0    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    3 o  165.365   1.6594  273.455   5.5156  273.455   5.5156  273.455   5.5156  165.365   1.6594  165.365   1.6594 -0.000000 0.000000 
1 1 1    0    4    4 o   9.9511   0.9043   0.9902   0.1881   0.9902   0.1881   0.9902   0.1881   9.9511   0.9043   9.9511   0.9043 -0.000000 0.000000 
1 1 1    0    4    5 o  257.493   2.4420  663.025   12.635  663.025   12.635  663.025   12.635  257.493   2.4420  257.493   2.4420 -0.000000 0.000000 
1 1 1    0    4    6 o  355.763   3.3260  1265.68   23.776  1265.68   23.776  1265.68   23.776  355.763   3.3260  355.763   3.3260 -0.000000 0.000000 
1 1 1    0    4    7 o  260.603   2.4752  679.137   12.962  679.137   12.962  679.137   12.962  260.603   2.4752  260.603   2.4752 -0.000000 0.000000 
1 1 1    0    4    8 o  202.494   2.0750  410.039   8.4468  410.039   8.4468  410.039   8.4468  202.494   2.0750  202.494   2.0750 -0.000000 0.000000 
1 1 1    0    4    9 o  310.644   2.8969  964.999   18.082  964.999   18.082  964.999   18.082  310.644   2.8969  310.644   2.8969 -0.000000 0.000000 
1 1 1    0    4   10 o  135.459   1.5880  183.492   4.3274  183.492   4.3274  183.492   4.3274  135.459   1.5880  135.459   1.5880 -0.000000 0.000000 
1 1 1    0    4   11 o  341.022   3.6393  1162.96   24.954  1162.96   24.954  1162.96   24.954  341.022   3.6393  341.022   3.6393 -0.000000 0.000000 
1 1 1    0    4   12 o  456.088   5.2865  2080.16   48.502  2080.16   48.502  2080.16   48.502  456.088   5.2865  456.088   5.2865 -0.000000 0.000000 
1 1 1    0    4   13 o  165.876   2.3386  275.148   7.8130  275.148   7.8130  275.148   7.8130  165.876   2.3386  165.876   2.3386 -0.000000 0.000000 
1 1 1    0    4   14 o  257.258   3.4698  661.817   17.973  661.817   17.973  661.817   17.973  257.258   3.4698  257.258   3.4698 -0.000000 0.000000 
1 1 1    0    4   15 o  296.689   3.9604  880.245   23.657  880.245   23.657  880.245   23.657  296.689   3.9604  296.689   3.9604 -0.000000 0.000000 
1 1 1    0    4   16 o  100.673   1.5520  101.351   3.1490  101.351   3.1490  101.351   3.1490  100.673   1.5520  100.673   1.5520 -0.000000 0.000000 
1 1 1    0    4   17 f  122.127   1.8149  149.150   4.4660  149.150   4.4660  149.150   4.4660  122.127   1.8149  122.127   1.8149 -0.000000 0.000000 
1 1 1    0    4   18 o  407.250   5.3195  1658.52   43.610  1658.52   43.610  1658.52   43.610  407.250   5.3195  407.250   5.3195 -0.000000 0.000000 
1 1 1    0    4   19 o  350.048   4.6816  1225.33   32.995  1225.33   32.995  1225.33   32.995  350.048   4.6816  350.048   4.6816 -0.000000 0.000000 
1 1 1    0    4   20 o  237.101   3.1676  562.169   15.121  562.169   15.121  562.169   15.121  237.101   3.1676  237.101   3.1676 -0.000000 0.000000 
1 1 1    0    4   21 o   75.070   1.3595   56.355   2.0597   56.355   2.0597   56.355   2.0597   75.070   1.3595   75.070   1.3595 -0.000000 0.000000 
1 1 1    0    4   22 o  366.848   4.8337  1345.78   35.698  1345.78   35.698  1345.78   35.698  366.848   4.8337  366.848   4.8337 -0.000000 0.000000 
1 1 1    0    4   23 o  227.682   3.1467  518.391   14.428  518.391   14.428  518.391   14.428  227.682   3.1467  227.682   3.1467 -0.000000 0.000000 
1 1 1    0    4   24 o  721.123   13.000  5200.19  189.185  5200.19  189.185  5200.19  189.185  721.123   13.000  721.123   13.000 -0.000000 0.000000 
1 1 1    0    4   25 o   68.655   1.4063   47.135   1.9508   47.135   1.9508   47.135   1.9508   68.655   1.4063   68.655   1.4063 -0.000000 0.000000 
1 1 1    0    4   26 o  155.823   3.2578  242.807   10.259  242.807   10.259  242.807   10.259  155.823   3.2578  155.823   3.2578 -0.000000 0.000000 
1 1 1    0    4   27 o   82.324   1.5550   67.772   2.5845   67.772   2.5845   67.772   2.5845   82.324   1.5550   82.324   1.5550 -0.000000 0.000000 
1 1 1    0    4   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   30 o   86.752   1.3872   75.258   2.4261   75.258   2.4261   75.258   2.4261   86.752   1.3872   86.752   1.3872 -0.000000 0.000000 
1 1 1    0    4   31 o   28.634   1.6635   8.1992   0.9803   8.1992   0.9803   8.1992   0.9803   28.634   1.6635   28.634   1.6635 -0.000000 0.000000 
1 1 1    0    4   32 o  178.499   2.1205  318.620   7.6149  318.620   7.6149  318.620   7.6149  178.499   2.1205  178.499   2.1205 -0.000000 0.000000 
1 1 1    0    4   33 o  325.925   3.5611  1062.27   23.340  1062.27   23.340  1062.27   23.340  325.925   3.5611  325.925   3.5611 -0.000000 0.000000 
1 1 1    0    4   34 o   28.961   1.8071   8.3873   1.0794   8.3873   1.0794   8.3873   1.0794   28.961   1.8071   28.961   1.8071 -0.000000 0.000000 
1 1 1    0    4   35 o  140.635   2.2042  197.781   6.2484  197.781   6.2484  197.781   6.2484  140.635   2.2042  140.635   2.2042 -0.000000 0.000000 
1 1 1    0    4   36 o   51.178   1.4217   26.192   1.4755   26.192   1.4755   26.192   1.4755   51.178   1.4217   51.178   1.4217 -0.000000 0.000000 
1 1 1    0    4   37 o  148.731   1.7902  221.210   5.3572  221.210   5.3572  221.210   5.3572  148.731   1.7902  148.731   1.7902 -0.000000 0.000000 
1 1 1    0    4   38 o  238.361   2.6749  568.160   12.824  568.160   12.824  568.160   12.824  238.361   2.6749  238.361   2.6749 -0.000000 0.000000 
1 1 1    0    4   39 o   51.573   1.8578   26.598   1.9508   26.598   1.9508   26.598   1.9508   51.573   1.8578   51.573   1.8578 -0.000000 0.000000 
1 1 1    0    4   40 o  166.591   2.0588  277.525   6.9020  277.525   6.9020  277.525   6.9020  166.591   2.0588  166.591   2.0588 -0.000000 0.000000 
1 1 1    0    4   41 o  276.217   3.0342  762.960   16.854  762.960   16.854  762.960   16.854  276.217   3.0342  276.217   3.0342 -0.000000 0.000000 
1 1 1    0    4   42 o   49.914   1.4953   24.914   1.5151   24.914   1.5151   24.914   1.5151   49.914   1.4953   49.914   1.4953 -0.000000 0.000000 
1 1 1    0    4   43 o   55.886   1.6501   31.232   1.8716   31.232   1.8716   31.232   1.8716   55.886   1.6501   55.886   1.6501 -0.000000 0.000000 
1 1 1    0    4   44 o  124.810   1.9992  155.775   5.0304  155.775   5.0304  155.775   5.0304  124.810   1.9992  124.810   1.9992 -0.000000 0.000000 
1 1 1    0    4   45 o   42.359   2.1766   17.943   1.8914   17.943   1.8914   17.943   1.8914   42.359   2.1766   42.359   2.1766 -0.000000 0.000000 
1 1 1    0    4   46 o  144.538   1.8753  208.911   5.4562  208.911   5.4562  208.911   5.4562  144.538   1.8753  144.538   1.8753 -0.000000 0.000000 
1 1 1    0    4   47 o  238.197   2.8473  567.378   13.646  567.378   13.646  567.378   13.646  238.197   2.8473  238.197   2.8473 -0.000000 0.000000 
1 1 1    0    4   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   49 o  141.375   2.2101  199.870   6.2979  199.870   6.2979  199.870   6.2979  141.375   2.2101  141.375   2.2101 -0.000000 0.000000 
1 1 1    0    4   50 o   67.286   1.7793   45.274   2.4261   45.274   2.4261   45.274   2.4261   67.286   1.7793   67.286   1.7793 -0.000000 0.000000 
1 1 1    0    4   51 o   59.930   2.3419   35.916   2.8618   35.916   2.8618   35.916   2.8618   59.930   2.3419   59.930   2.3419 -0.000000 0.000000 
1 1 1    0    4   52 o  263.936   3.0847  696.624   16.379  696.624   16.379  696.624   16.379  263.936   3.0847  263.936   3.0847 -0.000000 0.000000 
1 1 1    0    4   53 o   72.418   2.1690   52.443   3.1886   52.443   3.1886   52.443   3.1886   72.418   2.1690   72.418   2.1690 -0.000000 0.000000 
1 1 1    0    4   54 o   83.334   1.8394   69.446   3.0995   69.446   3.0995   69.446   3.0995   83.334   1.8394   83.334   1.8394 -0.000000 0.000000 
1 1 1    0    4   55 o   81.106   2.1151   65.782   3.4757   65.782   3.4757   65.782   3.4757   81.106   2.1151   81.106   2.1151 -0.000000 0.000000 
1 1 1    0    4   56 o   90.473   2.0188   81.853   3.6936   81.853   3.6936   81.853   3.6936   90.473   2.0188   90.473   2.0188 -0.000000 0.000000 
1 1 1    0    4   57 o  226.662   4.2096  513.756   19.260  513.756   19.260  513.756   19.260  226.662   4.2096  226.662   4.2096 -0.000000 0.000000 
1 1 1    0    4   58 o  128.438   2.0537  164.964   5.3176  164.964   5.3176  164.964   5.3176  128.438   2.0537  128.438   2.0537 -0.000000 0.000000 
1 1 1    0    4   59 o   94.305   2.0721   88.933   3.9511   88.933   3.9511   88.933   3.9511   94.305   2.0721   94.305   2.0721 -0.000000 0.000000 
1 1 1    0    4   60 o   88.514   1.9640   78.348   3.5154   78.348   3.5154   78.348   3.5154   88.514   1.9640   88.514   1.9640 -0.000000 0.000000 
1 1 1    0    4   61 o  221.710   2.7807  491.555   12.408  491.555   12.408  491.555   12.408  221.710   2.7807  221.710   2.7807 -0.000000 0.000000 
1 1 1    0    4   62 o   66.360   2.8559   44.036   3.8718   44.036   3.8718   44.036   3.8718   66.360   2.8559   66.360   2.8559 -0.000000 0.000000 
1 1 1    0    4   63 o   4.3376   11.238   0.1881   2.2379   0.1881   2.2379   0.1881   2.2379   4.3376   11.238   4.3376   11.238 -0.000000 0.000000 
1 1 1    0    4   64 o  236.746   3.2280  560.486   15.388  560.486   15.388  560.486   15.388  236.746   3.2280  236.746   3.2280 -0.000000 0.000000 
1 1 1    0    4   65 o   33.936   4.6686   11.517   3.3866   11.517   3.3866   11.517   3.3866   33.936   4.6686   33.936   4.6686 -0.000000 0.000000 
1 1 1    0    4   66 o   57.277   3.7499   32.807   4.4363   32.807   4.4363   32.807   4.4363   57.277   3.7499   57.277   3.7499 -0.000000 0.000000 
1 1 1    0    4   67 o  127.047   2.5772  161.409   6.6148  161.409   6.6148  161.409   6.6148  127.047   2.5772  127.047   2.5772 -0.000000 0.000000 
1 1 1    0    4   68 o   49.885   3.4721   24.885   3.5847   24.885   3.5847   24.885   3.5847   49.885   3.4721   49.885   3.4721 -0.000000 0.000000 
1 1 1    0    4   69 o   25.681   6.2559   6.5950   3.6045   6.5950   3.6045   6.5950   3.6045   25.681   6.2559   25.681   6.2559 -0.000000 0.000000 
1 1 1    0    4   70 o   22.451   7.7980   5.0403   4.1095   5.0403   4.1095   5.0403   4.1095   22.451   7.7980   22.451   7.7980 -0.000000 0.000000 
1 1 1    0    4   71 o   91.831   3.6374   84.329   6.8129   84.329   6.8129   84.329   6.8129   91.831   3.6374   91.831   3.6374 -0.000000 0.000000 
1 1 1    0    4   72 o   77.061   4.4038   59.385   6.9812   59.385   6.9812   59.385   6.9812   77.061   4.4038   77.061   4.4038 -0.000000 0.000000 
1 1 1    0    5    1 o  257.833   2.4692  664.778   12.794  664.778   12.794  664.778   12.794  257.833   2.4692  257.833   2.4692 -0.000000 0.000000 
1 1 1    0    5    2 o  190.251   1.8724  361.953   7.1594  361.953   7.1594  361.953   7.1594  190.251   1.8724  190.251   1.8724 -0.000000 0.000000 
1 1 1    0    5    3 o   28.040   0.5941   7.8625   0.3367   7.8625   0.3367   7.8625   0.3367   28.040   0.5941   28.040   0.5941 -0.000000 0.000000 
1 1 1    0    5    4 o   74.247   0.8553   55.127   1.2774   55.127   1.2774   55.127   1.2774   74.247   0.8553   74.247   0.8553 -0.000000 0.000000 
1 1 1    0    5    5 o  361.223   3.3590  1304.82   24.380  1304.82   24.380  1304.82   24.380  361.223   3.3590  361.223   3.3590 -0.000000 0.000000 
1 1 1    0    5    6 o  114.904   1.2173  132.029   2.8123  132.029   2.8123  132.029   2.8123  114.904   1.2173  114.904   1.2173 -0.000000 0.000000 
1 1 1    0    5    7 o  184.052   1.7643  338.751   6.5257  338.751   6.5257  338.751   6.5257  184.052   1.7643  184.052   1.7643 -0.000000 0.000000 
1 1 1    0    5    8 o  331.407   3.0872  1098.31   20.557  1098.31   20.557  1098.31   20.557  331.407   3.0872  331.407   3.0872 -0.000000 0.000000 
1 1 1    0    5    9 o  301.142   2.8131  906.862   17.022  906.862   17.022  906.862   17.022  301.142   2.8131  301.142   2.8131 -0.000000 0.000000 
1 1 1    0    5   10 f  320.877   2.9796  1029.62   19.211  1029.62   19.211  1029.62   19.211  320.877   2.9796  320.877   2.9796 -0.000000 0.000000 
1 1 1    0    5   11 o  329.480   3.0351  1085.57   20.092  1085.57   20.092  1085.57   20.092  329.480   3.0351  329.480   3.0351 -0.000000 0.000000 
1 1 1    0    5   12 o   27.899   0.8220   7.7833   0.4654   7.7833   0.4654   7.7833   0.4654   27.899   0.8220   27.899   0.8220 -0.000000 0.000000 
1 1 1    0    5   13 o  524.292   6.6971  2748.82   70.673  2748.82   70.673  2748.82   70.673  524.292   6.6971  524.292   6.6971 -0.000000 0.000000 
1 1 1    0    5   14 o   98.822   1.5461   97.658   3.0796   97.658   3.0796   97.658   3.0796   98.822   1.5461   98.822   1.5461 -0.000000 0.000000 
1 1 1    0    5   15 o   25.661   0.9100   6.5851   0.4753   6.5851   0.4753   6.5851   0.4753   25.661   0.9100   25.661   0.9100 -0.000000 0.000000 
1 1 1    0    5   16 o  143.182   2.0702  205.010   5.9711  205.010   5.9711  205.010   5.9711  143.182   2.0702  143.182   2.0702 -0.000000 0.000000 
1 1 1    0    5   17 o  135.305   1.9798  183.076   5.3968  183.076   5.3968  183.076   5.3968  135.305   1.9798  135.305   1.9798 -0.000000 0.000000 
1 1 1    0    5   18 o   81.289   1.3950   66.079   2.2875   66.079   2.2875   66.079   2.2875   81.289   1.3950   81.289   1.3950 -0.000000 0.000000 
1 1 1    0    5   19 o  760.943   13.691  5790.34  210.228  5790.34  210.228  5790.34  210.228  760.943   13.691  760.943   13.691 -0.000000 0.000000 
1 1 1    0    5   20 o   89.869   1.4049   80.764   2.5449   80.764   2.5449   80.764   2.5449   89.869   1.4049   89.869   1.4049 -0.000000 0.000000 
1 1 1    0    5   21 o   25.758   1.4944   6.6346   0.7922   6.6346   0.7922   6.6346   0.7922   25.758   1.4944   25.758   1.4944 -0.000000 0.000000 
1 1 1    0    5   22 o   48.811   1.2816   23.825   1.2675   23.825   1.2675   23.825   1.2675   48.811   1.2816   48.811   1.2816 -0.000000 0.000000 
1 1 1    0    5   23 o  194.739   2.6942  379.232   10.566  379.232   10.566  379.232   10.566  194.739   2.6942  194.739   2.6942 -0.000000 0.000000 
1 1 1    0    5   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   25 o   17.801   3.2614   3.1688   1.2675   3.1688   1.2675   3.1688   1.2675   17.801   3.2614   17.801   3.2614 -0.000000 0.000000 
1 1 1    0    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   29 o  119.226   1.8339  142.149   4.4066  142.149   4.4066  142.149   4.4066  119.226   1.8339  119.226   1.8339 -0.000000 0.000000 
1 1 1    0    5   30 o   77.222   1.4420   59.632   2.2478   59.632   2.2478   59.632   2.2478   77.222   1.4420   77.222   1.4420 -0.000000 0.000000 
1 1 1    0    5   31 o  222.855   2.5690  496.645   11.517  496.645   11.517  496.645   11.517  222.855   2.5690  222.855   2.5690 -0.000000 0.000000 
1 1 1    0    5   32 o  287.392   3.2055  825.940   18.527  825.940   18.527  825.940   18.527  287.392   3.2055  287.392   3.2055 -0.000000 0.000000 
1 1 1    0    5   33 o   11.476   3.6482   1.3170   0.9704   1.3170   0.9704   1.3170   0.9704   11.476   3.6482   11.476   3.6482 -0.000000 0.000000 
1 1 1    0    5   34 o  403.824   4.3403  1630.74   35.243  1630.74   35.243  1630.74   35.243  403.824   4.3403  403.824   4.3403 -0.000000 0.000000 
1 1 1    0    5   35 o  145.426   1.7699  211.486   5.1790  211.486   5.1790  211.486   5.1790  145.426   1.7699  145.426   1.7699 -0.000000 0.000000 
1 1 1    0    5   36 o  307.095   3.3514  943.075   20.696  943.075   20.696  943.075   20.696  307.095   3.3514  307.095   3.3514 -0.000000 0.000000 
1 1 1    0    5   37 o   95.193   1.4607   90.617   2.8024   90.617   2.8024   90.617   2.8024   95.193   1.4607   95.193   1.4607 -0.000000 0.000000 
1 1 1    0    5   38 o   49.306   1.6397   24.310   1.6438   24.310   1.6438   24.310   1.6438   49.306   1.6397   49.306   1.6397 -0.000000 0.000000 
1 1 1    0    5   39 o  396.401   4.2675  1571.33   34.015  1571.33   34.015  1571.33   34.015  396.401   4.2675  396.401   4.2675 -0.000000 0.000000 
1 1 1    0    5   40 o   47.380   1.4512   22.449   1.3962   22.449   1.3962   22.449   1.3962   47.380   1.4512   47.380   1.4512 -0.000000 0.000000 
1 1 1    0    5   41 o  131.742   1.7473  173.559   4.6343  173.559   4.6343  173.559   4.6343  131.742   1.7473  131.742   1.7473 -0.000000 0.000000 
1 1 1    0    5   42 o   69.714   1.4897   48.601   2.0993   48.601   2.0993   48.601   2.0993   69.714   1.4897   69.714   1.4897 -0.000000 0.000000 
1 1 1    0    5   43 o  277.012   3.0715  767.357   17.111  767.357   17.111  767.357   17.111  277.012   3.0715  277.012   3.0715 -0.000000 0.000000 
1 1 1    0    5   44 o  121.721   1.7046  148.160   4.1788  148.160   4.1788  148.160   4.1788  121.721   1.7046  121.721   1.7046 -0.000000 0.000000 
1 1 1    0    5   45 o   37.644   2.4582   14.170   1.9112   14.170   1.9112   14.170   1.9112   37.644   2.4582   37.644   2.4582 -0.000000 0.000000 
1 1 1    0    5   46 o   53.227   1.6669   28.331   1.8022   28.331   1.8022   28.331   1.8022   53.227   1.6669   53.227   1.6669 -0.000000 0.000000 
1 1 1    0    5   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   48 o  153.424   2.3316  235.390   7.2090  235.390   7.2090  235.390   7.2090  153.424   2.3316  153.424   2.3316 -0.000000 0.000000 
1 1 1    0    5   49 o   51.304   2.1736   26.321   2.2776   26.321   2.2776   26.321   2.2776   51.304   2.1736   51.304   2.1736 -0.000000 0.000000 
1 1 1    0    5   50 o   8.2059   8.7110   0.6734   2.1884   0.6734   2.1884   0.6734   2.1884   8.2059   8.7110   8.2059   8.7110 -0.000000 0.000000 
1 1 1    0    5   51 o  366.662   4.0623  1344.41   29.955  1344.41   29.955  1344.41   29.955  366.662   4.0623  366.662   4.0623 -0.000000 0.000000 
1 1 1    0    5   52 o  181.364   2.3436  328.928   8.5557  328.928   8.5557  328.928   8.5557  181.364   2.3436  181.364   2.3436 -0.000000 0.000000 
1 1 1    0    5   53 o  177.040   2.2786  313.431   8.1200  313.431   8.1200  313.431   8.1200  177.040   2.2786  177.040   2.2786 -0.000000 0.000000 
1 1 1    0    5   54 o  184.383   2.3454  339.969   8.7042  339.969   8.7042  339.969   8.7042  184.383   2.3454  184.383   2.3454 -0.000000 0.000000 
1 1 1    0    5   55 o   0.0000   18.537  -0.9308   3.4361  -0.9308   3.4361  -0.9308   3.4361   0.0000   18.537   0.0000   18.537 -0.000000 0.000000 
1 1 1    0    5   56 o  129.838   4.2768  168.579   11.289  168.579   11.289  168.579   11.289  129.838   4.2768  129.838   4.2768 -0.000000 0.000000 
1 1 1    0    5   57 o  202.653   4.3080  410.682   17.646  410.682   17.646  410.682   17.646  202.653   4.3080  202.653   4.3080 -0.000000 0.000000 
1 1 1    0    5   58 o  117.220   2.1430  137.406   5.0700  137.406   5.0700  137.406   5.0700  117.220   2.1430  117.220   2.1430 -0.000000 0.000000 
1 1 1    0    5   59 o  151.887   2.3196  230.696   7.1000  230.696   7.1000  230.696   7.1000  151.887   2.3196  151.887   2.3196 -0.000000 0.000000 
1 1 1    0    5   60 o   12.065   8.7134   1.4557   2.8618   1.4557   2.8618   1.4557   2.8618   12.065   8.7134   12.065   8.7134 -0.000000 0.000000 
1 1 1    0    5   61 o   20.466   5.6161   4.1887   2.6142   4.1887   2.6142   4.1887   2.6142   20.466   5.6161   20.466   5.6161 -0.000000 0.000000 
1 1 1    0    5   62 o  180.872   2.4471  327.146   8.9122  327.146   8.9122  327.146   8.9122  180.872   2.4471  180.872   2.4471 -0.000000 0.000000 
1 1 1    0    5   63 o  123.418   2.1595  152.319   5.3770  152.319   5.3770  152.319   5.3770  123.418   2.1595  123.418   2.1595 -0.000000 0.000000 
1 1 1    0    5   64 f   30.002   4.6413   9.0013   3.0004   9.0013   3.0004   9.0013   3.0004   30.002   4.6413   30.002   4.6413 -0.000000 0.000000 
1 1 1    0    5   65 o  143.978   2.5260  207.297   7.3377  207.297   7.3377  207.297   7.3377  143.978   2.5260  143.978   2.5260 -0.000000 0.000000 
1 1 1    0    5   66 o   33.049   5.2207   10.922   3.7233   10.922   3.7233   10.922   3.7233   33.049   5.2207   33.049   5.2207 -0.000000 0.000000 
1 1 1    0    5   67 o   39.692   5.1429   15.755   4.3472   15.755   4.3472   15.755   4.3472   39.692   5.1429   39.692   5.1429 -0.000000 0.000000 
1 1 1    0    5   68 o   74.167   2.8042   55.008   4.2382   55.008   4.2382   55.008   4.2382   74.167   2.8042   74.167   2.8042 -0.000000 0.000000 
1 1 1    0    5   69 o   53.561   4.4382   28.687   4.9512   28.687   4.9512   28.687   4.9512   53.561   4.4382   53.561   4.4382 -0.000000 0.000000 
1 1 1    0    5   70 o   22.251   10.116   4.9512   5.5255   4.9512   5.5255   4.9512   5.5255   22.251   10.116   22.251   10.116 -0.000000 0.000000 
1 1 1    0    5   71 o   32.168   7.9704   10.348   5.7632   10.348   5.7632   10.348   5.7632   32.168   7.9704   32.168   7.9704 -0.000000 0.000000 
1 1 1    0    5   72 o   0.0000   31.890  -1.9112   10.170  -1.9112   10.170  -1.9112   10.170   0.0000   31.890   0.0000   31.890 -0.000000 0.000000 
1 1 1    0    6    0 o   55.912   1.3475   31.262   1.5250   31.262   1.5250   31.262   1.5250   55.912   1.3475   55.912   1.3475 0.000000 0.000000 
1 1 1    0    6    1 o  204.591   1.9701  418.575   8.1002  418.575   8.1002  418.575   8.1002  204.591   1.9701  204.591   1.9701 -0.000000 0.000000 
1 1 1    0    6    2 o  104.382   1.0665  108.956   2.2379  108.956   2.2379  108.956   2.2379  104.382   1.0665  104.382   1.0665 -0.000000 0.000000 
1 1 1    0    6    3 o  141.820   1.4415  201.128   4.1095  201.128   4.1095  201.128   4.1095  141.820   1.4415  141.820   1.4415 -0.000000 0.000000 
1 1 1    0    6    4 f  206.033   1.9850  424.496   8.2190  424.496   8.2190  424.496   8.2190  206.033   1.9850  206.033   1.9850 -0.000000 0.000000 
1 1 1    0    6    5 o   68.098   1.0534   46.373   1.4458   46.373   1.4458   46.373   1.4458   68.098   1.0534   68.098   1.0534 -0.000000 0.000000 
1 1 1    0    6    6 o   85.284   0.9526   72.733   1.6339   72.733   1.6339   72.733   1.6339   85.284   0.9526   85.284   0.9526 -0.000000 0.000000 
1 1 1    0    6    7 o  137.465   1.3798  188.968   3.8124  188.968   3.8124  188.968   3.8124  137.465   1.3798  137.465   1.3798 -0.000000 0.000000 
1 1 1    0    6    8 o   14.317   1.0990   2.0498   0.3268   2.0498   0.3268   2.0498   0.3268   14.317   1.0990   14.317   1.0990 -0.000000 0.000000 
1 1 1    0    6    9 o  319.535   2.9229  1021.03   18.765  1021.03   18.765  1021.03   18.765  319.535   2.9229  319.535   2.9229 -0.000000 0.000000 
1 1 1    0    6   10 o  229.676   2.1735  527.511   10.031  527.511   10.031  527.511   10.031  229.676   2.1735  229.676   2.1735 -0.000000 0.000000 
1 1 1    0    6   11 o  232.114   2.1762  538.770   10.150  538.770   10.150  538.770   10.150  232.114   2.1762  232.114   2.1762 -0.000000 0.000000 
1 1 1    0    6   12 o  168.969   1.6911  285.506   5.7434  285.506   5.7434  285.506   5.7434  168.969   1.6911  168.969   1.6911 -0.000000 0.000000 
1 1 1    0    6   13 o  404.137   3.6807  1633.26   29.885  1633.26   29.885  1633.26   29.885  404.137   3.6807  404.137   3.6807 -0.000000 0.000000 
1 1 1    0    6   14 o   46.579   0.7173   21.696   0.6734   21.696   0.6734   21.696   0.6734   46.579   0.7173   46.579   0.7173 -0.000000 0.000000 
1 1 1    0    6   15 o  151.652   1.6819  229.983   5.1294  229.983   5.1294  229.983   5.1294  151.652   1.6819  151.652   1.6819 -0.000000 0.000000 
1 1 1    0    6   16 o  732.384   10.719  5363.87  158.151  5363.87  158.151  5363.87  158.151  732.384   10.719  732.384   10.719 -0.000000 0.000000 
1 1 1    0    6   17 o  234.128   2.5157  548.157   11.843  548.157   11.843  548.157   11.843  234.128   2.5157  234.128   2.5157 -0.000000 0.000000 
1 1 1    0    6   18 o  253.243   2.7303  641.319   13.903  641.319   13.903  641.319   13.903  253.243   2.7303  253.243   2.7303 -0.000000 0.000000 
1 1 1    0    6   19 o  129.601   1.5343  167.965   4.0006  167.965   4.0006  167.965   4.0006  129.601   1.5343  129.601   1.5343 -0.000000 0.000000 
1 1 1    0    6   20 o  246.879   3.3347  609.493   16.577  609.493   16.577  609.493   16.577  246.879   3.3347  246.879   3.3347 -0.000000 0.000000 
1 1 1    0    6   21 o  152.115   2.1782  231.389   6.6742  231.389   6.6742  231.389   6.6742  152.115   2.1782  152.115   2.1782 -0.000000 0.000000 
1 1 1    0    6   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   23 o  418.208   5.3923  1748.98   45.393  1748.98   45.393  1748.98   45.393  418.208   5.3923  418.208   5.3923 -0.000000 0.000000 
1 1 1    0    6   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   27 o   41.426   1.6293   17.161   1.3764   17.161   1.3764   17.161   1.3764   41.426   1.6293   41.426   1.6293 -0.000000 0.000000 
1 1 1    0    6   28 o  374.433   4.9054  1402.00   36.976  1402.00   36.976  1402.00   36.976  374.433   4.9054  374.433   4.9054 -0.000000 0.000000 
1 1 1    0    6   29 o   22.823   2.7035   5.2087   1.3071   5.2087   1.3071   5.2087   1.3071   22.823   2.7035   22.823   2.7035 -0.000000 0.000000 
1 1 1    0    6   30 o  437.574   5.6874  1914.71   50.096  1914.71   50.096  1914.71   50.096  437.574   5.6874  437.574   5.6874 -0.000000 0.000000 
1 1 1    0    6   31 o   22.005   2.7528   4.8423   1.2873   4.8423   1.2873   4.8423   1.2873   22.005   2.7528   22.005   2.7528 -0.000000 0.000000 
1 1 1    0    6   32 o  336.613   4.4190  1133.08   29.945  1133.08   29.945  1133.08   29.945  336.613   4.4190  336.613   4.4190 -0.000000 0.000000 
1 1 1    0    6   33 o   36.725   1.9183   13.487   1.4458   13.487   1.4458   13.487   1.4458   36.725   1.9183   36.725   1.9183 -0.000000 0.000000 
1 1 1    0    6   34 o  195.107   2.6967  380.668   10.596  380.668   10.596  380.668   10.596  195.107   2.6967  195.107   2.6967 -0.000000 0.000000 
1 1 1    0    6   35 o   89.338   1.4240   79.813   2.5647   79.813   2.5647   79.813   2.5647   89.338   1.4240   89.338   1.4240 -0.000000 0.000000 
1 1 1    0    6   36 o   29.233   1.7433   8.5458   1.0497   8.5458   1.0497   8.5458   1.0497   29.233   1.7433   29.233   1.7433 -0.000000 0.000000 
1 1 1    0    6   37 o  210.460   2.4256  442.935   10.269  442.935   10.269  442.935   10.269  210.460   2.4256  210.460   2.4256 -0.000000 0.000000 
1 1 1    0    6   38 o   38.218   1.7726   14.606   1.3863   14.606   1.3863   14.606   1.3863   38.218   1.7726   38.218   1.7726 -0.000000 0.000000 
1 1 1    0    6   39 o  197.428   2.2542  389.778   8.9518  389.778   8.9518  389.778   8.9518  197.428   2.2542  197.428   2.2542 -0.000000 0.000000 
1 1 1    0    6   40 o  173.238   2.1248  300.112   7.4070  300.112   7.4070  300.112   7.4070  173.238   2.1248  173.238   2.1248 -0.000000 0.000000 
1 1 1    0    6   41 o  127.975   1.7408  163.776   4.4858  163.776   4.4858  163.776   4.4858  127.975   1.7408  127.975   1.7408 -0.000000 0.000000 
1 1 1    0    6   42 f  172.467   2.0689  297.448   7.1792  297.448   7.1792  297.448   7.1792  172.467   2.0689  172.467   2.0689 -0.000000 0.000000 
1 1 1    0    6   43 o  156.485   1.9308  244.876   6.0801  244.876   6.0801  244.876   6.0801  156.485   1.9308  156.485   1.9308 -0.000000 0.000000 
1 1 1    0    6   44 o  169.531   2.1620  287.407   7.3773  287.407   7.3773  287.407   7.3773  169.531   2.1620  169.531   2.1620 -0.000000 0.000000 
1 1 1    0    6   45 o  333.013   3.6906  1108.98   24.716  1108.98   24.716  1108.98   24.716  333.013   3.6906  333.013   3.6906 -0.000000 0.000000 
1 1 1    0    6   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   47 o  305.900   3.4732  935.747   21.369  935.747   21.369  935.747   21.369  305.900   3.4732  305.900   3.4732 -0.000000 0.000000 
1 1 1    0    6   48 o   81.398   1.8048   66.257   2.9707   66.257   2.9707   66.257   2.9707   81.398   1.8048   81.398   1.8048 -0.000000 0.000000 
1 1 1    0    6   49 o  455.442   4.8262  2074.28   44.194  2074.28   44.194  2074.28   44.194  455.442   4.8262  455.442   4.8262 -0.000000 0.000000 
1 1 1    0    6   50 o  241.461   2.9147  583.034   14.160  583.034   14.160  583.034   14.160  241.461   2.9147  241.461   2.9147 -0.000000 0.000000 
1 1 1    0    6   51 o  289.975   3.2803  840.853   19.131  840.853   19.131  840.853   19.131  289.975   3.2803  289.975   3.2803 -0.000000 0.000000 
1 1 1    0    6   52 o  196.410   2.4377  385.768   9.6350  385.768   9.6350  385.768   9.6350  196.410   2.4377  196.410   2.4377 -0.000000 0.000000 
1 1 1    0    6   53 o  178.324   2.2761  317.996   8.1695  317.996   8.1695  317.996   8.1695  178.324   2.2761  178.324   2.2761 -0.000000 0.000000 
1 1 1    0    6   54 o  116.547   1.8461  135.831   4.3373  135.831   4.3373  135.831   4.3373  116.547   1.8461  116.547   1.8461 -0.000000 0.000000 
1 1 1    0    6   55 o  177.712   3.3343  315.817   11.962  315.817   11.962  315.817   11.962  177.712   3.3343  177.712   3.3343 -0.000000 0.000000 
1 1 1    0    6   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   57 o   15.124   7.6765   2.2875   2.9113   2.2875   2.9113   2.2875   2.9113   15.124   7.6765   15.124   7.6765 -0.000000 0.000000 
1 1 1    0    6   58 o   78.469   2.2027   61.573   3.5055   61.573   3.5055   61.573   3.5055   78.469   2.2027   78.469   2.2027 -0.000000 0.000000 
1 1 1    0    6   59 o   12.936   8.7286   1.6735   3.0202   1.6735   3.0202   1.6735   3.0202   12.936   8.7286   12.936   8.7286 -0.000000 0.000000 
1 1 1    0    6   60 o   0.0000   17.063  -0.1881   2.9113  -0.1881   2.9113  -0.1881   2.9113   0.0000   17.063   0.0000   17.063 -0.000000 0.000000 
1 1 1    0    6   61 o   65.918   2.8526   43.452   3.8421   43.452   3.8421   43.452   3.8421   65.918   2.8526   65.918   2.8526 -0.000000 0.000000 
1 1 1    0    6   62 f   66.120   2.6501   43.719   3.5748   43.719   3.5748   43.719   3.5748   66.120   2.6501   66.120   2.6501 -0.000000 0.000000 
1 1 1    0    6   63 o   64.383   3.3357   41.451   4.4066   41.451   4.4066   41.451   4.4066   64.383   3.3357   64.383   3.3357 -0.000000 0.000000 
1 1 1    0    6   64 o  154.479   2.5148  238.638   7.8328  238.638   7.8328  238.638   7.8328  154.479   2.5148  154.479   2.5148 -0.000000 0.000000 
1 1 1    0    6   65 o  137.505   2.5721  189.077   7.1396  189.077   7.1396  189.077   7.1396  137.505   2.5721  137.505   2.5721 -0.000000 0.000000 
1 1 1    0    6   66 o  116.525   2.1556  135.782   5.0700  135.782   5.0700  135.782   5.0700  116.525   2.1556  116.525   2.1556 -0.000000 0.000000 
1 1 1    0    6   67 o   22.318   7.4190   4.9809   3.8619   4.9809   3.8619   4.9809   3.8619   22.318   7.4190   22.318   7.4190 -0.000000 0.000000 
1 1 1    0    6   68 o   14.455   12.779   2.0894   5.3275   2.0894   5.3275   2.0894   5.3275   14.455   12.779   14.455   12.779 -0.000000 0.000000 
1 1 1    0    6   69 o   29.637   5.7420   8.7834   3.7332   8.7834   3.7332   8.7834   3.7332   29.637   5.7420   29.637   5.7420 -0.000000 0.000000 
1 1 1    0    6   70 o   68.018   3.2143   46.264   4.4759   46.264   4.4759   46.264   4.4759   68.018   3.2143   68.018   3.2143 -0.000000 0.000000 
1 1 1    0    6   71 o   0.0000   30.912  -0.0495   9.5558  -0.0495   9.5558  -0.0495   9.5558   0.0000   30.912   0.0000   30.912 -0.000000 0.000000 
1 1 1    0    7    1 o  409.734   3.7458  1678.82   30.836  1678.82   30.836  1678.82   30.836  409.734   3.7458  409.734   3.7458 -0.000000 0.000000 
1 1 1    0    7    2 o  183.960   1.7599  338.415   6.5059  338.415   6.5059  338.415   6.5059  183.960   1.7599  183.960   1.7599 -0.000000 0.000000 
1 1 1    0    7    3 o  302.732   2.7807  916.468   16.913  916.468   16.913  916.468   16.913  302.732   2.7807  302.732   2.7807 -0.000000 0.000000 
1 1 1    0    7    4 o  179.128   1.7248  320.868   6.2088  320.868   6.2088  320.868   6.2088  179.128   1.7248  179.128   1.7248 -0.000000 0.000000 
1 1 1    0    7    5 o  156.048   1.6130  243.510   5.0601  243.510   5.0601  243.510   5.0601  156.048   1.6130  156.048   1.6130 -0.000000 0.000000 
1 1 1    0    7    6 o  314.467   2.9103  988.894   18.389  988.894   18.389  988.894   18.389  314.467   2.9103  314.467   2.9103 -0.000000 0.000000 
1 1 1    0    7    7 o  165.490   2.3440  273.871   7.8130  273.871   7.8130  273.871   7.8130  165.490   2.3440  165.490   2.3440 -0.000000 0.000000 
1 1 1    0    7    8 f  238.550   2.2311  569.062   10.695  569.062   10.695  569.062   10.695  238.550   2.2311  238.550   2.2311 -0.000000 0.000000 
1 1 1    0    7    9 o  463.766   4.2584  2150.79   39.679  2150.79   39.679  2150.79   39.679  463.766   4.2584  463.766   4.2584 -0.000000 0.000000 
1 1 1    0    7   10 o  411.594   3.7469  1694.09   30.985  1694.09   30.985  1694.09   30.985  411.594   3.7469  411.594   3.7469 -0.000000 0.000000 
1 1 1    0    7   11 o   62.692   0.8316   39.303   1.0497   39.303   1.0497   39.303   1.0497   62.692   0.8316   62.692   0.8316 -0.000000 0.000000 
1 1 1    0    7   12 o  344.438   3.2164  1186.38   22.261  1186.38   22.261  1186.38   22.261  344.438   3.2164  344.438   3.2164 -0.000000 0.000000 
1 1 1    0    7   13 f   81.026   0.9900   65.653   1.6141   65.653   1.6141   65.653   1.6141   81.026   0.9900   81.026   0.9900 -0.000000 0.000000 
1 1 1    0    7   14 o  444.857   4.0495  1978.98   36.193  1978.98   36.193  1978.98   36.193  444.857   4.0495  444.857   4.0495 -0.000000 0.000000 
1 1 1    0    7   15 o  220.034   2.1118  484.148   9.3380  484.148   9.3380  484.148   9.3380  220.034   2.1118  220.034   2.1118 -0.000000 0.000000 
1 1 1    0    7   16 o  168.559   1.8957  284.120   6.4267  284.120   6.4267  284.120   6.4267  168.559   1.8957  168.559   1.8957 -0.000000 0.000000 
1 1 1    0    7   17 o  466.104   5.9667  2172.53   55.978  2172.53   55.978  2172.53   55.978  466.104   5.9667  466.104   5.9667 -0.000000 0.000000 
1 1 1    0    7   18 o   27.667   1.7183   7.6546   0.9803   7.6546   0.9803   7.6546   0.9803   27.667   1.7183   27.667   1.7183 -0.000000 0.000000 
1 1 1    0    7   19 o  282.430   7.5410  797.668   43.165  797.668   43.165  797.668   43.165  282.430   7.5410  282.430   7.5410 -0.000000 0.000000 
1 1 1    0    7   20 o  122.090   1.7995  149.061   4.4264  149.061   4.4264  149.061   4.4264  122.090   1.7995  122.090   1.7995 -0.000000 0.000000 
1 1 1    0    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   24 o  144.674   2.2211  209.307   6.4762  209.307   6.4762  209.307   6.4762  144.674   2.2211  144.674   2.2211 -0.000000 0.000000 
1 1 1    0    7   25 o   39.429   1.7445   15.547   1.4061   15.547   1.4061   15.547   1.4061   39.429   1.7445   39.429   1.7445 -0.000000 0.000000 
1 1 1    0    7   26 o   24.858   1.3761   6.1791   0.7031   6.1791   0.7031   6.1791   0.7031   24.858   1.3761   24.858   1.3761 -0.000000 0.000000 
1 1 1    0    7   27 o  269.397   3.5912  725.747   19.478  725.747   19.478  725.747   19.478  269.397   3.5912  269.397   3.5912 -0.000000 0.000000 
1 1 1    0    7   28 o  105.148   1.6817  110.560   3.5649  110.560   3.5649  110.560   3.5649  105.148   1.6817  105.148   1.6817 -0.000000 0.000000 
1 1 1    0    7   29 o   98.214   1.5505   96.459   3.0697   96.459   3.0697   96.459   3.0697   98.214   1.5505   98.214   1.5505 -0.000000 0.000000 
1 1 1    0    7   30 o   26.757   1.6863   7.1594   0.9308   7.1594   0.9308   7.1594   0.9308   26.757   1.6863   26.757   1.6863 -0.000000 0.000000 
1 1 1    0    7   31 o  252.114   3.4079  635.615   17.299  635.615   17.299  635.615   17.299  252.114   3.4079  252.114   3.4079 -0.000000 0.000000 
1 1 1    0    7   32 o   19.115   2.4121   3.6540   0.9803   3.6540   0.9803   3.6540   0.9803   19.115   2.4121   19.115   2.4121 -0.000000 0.000000 
1 1 1    0    7   33 o   69.144   1.7606   47.809   2.4657   47.809   2.4657   47.809   2.4657   69.144   1.7606   69.144   1.7606 -0.000000 0.000000 
1 1 1    0    7   34 o   39.354   1.6633   15.487   1.3368   15.487   1.3368   15.487   1.3368   39.354   1.6633   39.354   1.6633 -0.000000 0.000000 
1 1 1    0    7   35 o   32.536   1.9359   10.586   1.2972   10.586   1.2972   10.586   1.2972   32.536   1.9359   32.536   1.9359 -0.000000 0.000000 
1 1 1    0    7   36 o  205.508   2.8663  422.338   11.863  422.338   11.863  422.338   11.863  205.508   2.8663  205.508   2.8663 -0.000000 0.000000 
1 1 1    0    7   37 o   13.535   4.8409   1.8319   1.5448   1.8319   1.5448   1.8319   1.5448   13.535   4.8409   13.535   4.8409 -0.000000 0.000000 
1 1 1    0    7   38 o   25.390   2.1514   6.4465   1.1388   6.4465   1.1388   6.4465   1.1388   25.390   2.1514   25.390   2.1514 -0.000000 0.000000 
1 1 1    0    7   39 o  117.309   1.6097  137.614   3.8025  137.614   3.8025  137.614   3.8025  117.309   1.6097  117.309   1.6097 -0.000000 0.000000 
1 1 1    0    7   40 o   52.722   1.6550   27.796   1.7725   27.796   1.7725   27.796   1.7725   52.722   1.6550   52.722   1.6550 -0.000000 0.000000 
1 1 1    0    7   41 o   91.024   1.4891   82.853   2.7331   82.853   2.7331   82.853   2.7331   91.024   1.4891   91.024   1.4891 -0.000000 0.000000 
1 1 1    0    7   42 o  118.317   1.7447  139.990   4.1590  139.990   4.1590  139.990   4.1590  118.317   1.7447  118.317   1.7447 -0.000000 0.000000 
1 1 1    0    7   43 o  284.474   3.2655  809.254   18.686  809.254   18.686  809.254   18.686  284.474   3.2655  284.474   3.2655 -0.000000 0.000000 
1 1 1    0    7   44 o  114.710   2.3457  131.583   5.4364  131.583   5.4364  131.583   5.4364  114.710   2.3457  114.710   2.3457 -0.000000 0.000000 
1 1 1    0    7   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   46 o  181.266   2.2531  328.572   8.2190  328.572   8.2190  328.572   8.2190  181.266   2.2531  181.266   2.2531 -0.000000 0.000000 
1 1 1    0    7   47 o   75.785   1.8779   57.434   2.8816   57.434   2.8816   57.434   2.8816   75.785   1.8779   75.785   1.8779 -0.000000 0.000000 
1 1 1    0    7   48 o  385.733   4.3347  1487.90   33.629  1487.90   33.629  1487.90   33.629  385.733   4.3347  385.733   4.3347 -0.000000 0.000000 
1 1 1    0    7   49 o   53.134   2.2270   28.232   2.4162   28.232   2.4162   28.232   2.4162   53.134   2.2270   53.134   2.2270 -0.000000 0.000000 
1 1 1    0    7   50 o  148.655   2.0476  220.982   6.1296  220.982   6.1296  220.982   6.1296  148.655   2.0476  148.655   2.0476 -0.000000 0.000000 
1 1 1    0    7   51 o   39.241   2.7077   15.398   2.1983   15.398   2.1983   15.398   2.1983   39.241   2.7077   39.241   2.7077 -0.000000 0.000000 
1 1 1    0    7   52 o  140.821   2.0663  198.305   5.8622  198.305   5.8622  198.305   5.8622  140.821   2.0663  140.821   2.0663 -0.000000 0.000000 
1 1 1    0    7   53 o  209.257   2.5400  437.884   10.695  437.884   10.695  437.884   10.695  209.257   2.5400  209.257   2.5400 -0.000000 0.000000 
1 1 1    0    7   54 o  142.217   3.8641  202.257   11.140  202.257   11.140  202.257   11.140  142.217   3.8641  142.217   3.8641 -0.000000 0.000000 
1 1 1    0    7   55 o  184.127   3.3892  339.029   12.596  339.029   12.596  339.029   12.596  184.127   3.3892  184.127   3.3892 -0.000000 0.000000 
1 1 1    0    7   56 o  307.487   3.7594  945.482   23.261  945.482   23.261  945.482   23.261  307.487   3.7594  307.487   3.7594 -0.000000 0.000000 
1 1 1    0    7   57 o   21.366   5.6857   4.5650   2.7529   4.5650   2.7529   4.5650   2.7529   21.366   5.6857   21.366   5.6857 -0.000000 0.000000 
1 1 1    0    7   58 o   43.170   3.4518   18.636   3.0995   18.636   3.0995   18.636   3.0995   43.170   3.4518   43.170   3.4518 -0.000000 0.000000 
1 1 1    0    7   59 f   86.803   2.3801   75.347   4.1887   75.347   4.1887   75.347   4.1887   86.803   2.3801   86.803   2.3801 -0.000000 0.000000 
1 1 1    0    7   60 o   41.485   3.4600   17.210   2.9905   17.210   2.9905   17.210   2.9905   41.485   3.4600   41.485   3.4600 -0.000000 0.000000 
1 1 1    0    7   61 o   47.557   3.5140   22.617   3.4658   22.617   3.4658   22.617   3.4658   47.557   3.5140   47.557   3.5140 -0.000000 0.000000 
1 1 1    0    7   62 o  100.948   2.3322  101.906   4.7631  101.906   4.7631  101.906   4.7631  100.948   2.3322  100.948   2.3322 -0.000000 0.000000 
1 1 1    0    7   63 o   77.516   2.9460   60.088   4.6541   60.088   4.6541   60.088   4.6541   77.516   2.9460   77.516   2.9460 -0.000000 0.000000 
1 1 1    0    7   64 o   48.383   3.4963   23.409   3.5055   23.409   3.5055   23.409   3.5055   48.383   3.4963   48.383   3.4963 -0.000000 0.000000 
1 1 1    0    7   65 o  137.628   2.6157  189.413   7.2684  189.413   7.2684  189.413   7.2684  137.628   2.6157  137.628   2.6157 -0.000000 0.000000 
1 1 1    0    7   66 o   85.040   2.8742   72.317   4.9710   72.317   4.9710   72.317   4.9710   85.040   2.8742   85.040   2.8742 -0.000000 0.000000 
1 1 1    0    7   67 o   14.625   10.312   2.1389   4.0798   2.1389   4.0798   2.1389   4.0798   14.625   10.312   14.625   10.312 -0.000000 0.000000 
1 1 1    0    7   68 o   55.735   3.8387   31.064   4.4264   31.064   4.4264   31.064   4.4264   55.735   3.8387   55.735   3.8387 -0.000000 0.000000 
1 1 1    0    7   69 o   53.431   4.9591   28.549   5.5453   28.549   5.5453   28.549   5.5453   53.431   4.9591   53.431   4.9591 -0.000000 0.000000 
1 1 1    0    7   70 o   22.605   9.5484   5.1096   5.2285   5.1096   5.2285   5.1096   5.2285   22.605   9.5484   22.605   9.5484 -0.000000 0.000000 
1 1 1    0    8    0 o  519.483   6.5682  2698.62   68.673  2698.62   68.673  2698.62   68.673  519.483   6.5682  519.483   6.5682 0.000000 0.000000 
1 1 1    0    8    1 o  425.223   3.8737  1808.15   33.094  1808.15   33.094  1808.15   33.094  425.223   3.8737  425.223   3.8737 -0.000000 0.000000 
1 1 1    0    8    2 o  150.758   1.5943  227.280   4.8324  227.280   4.8324  227.280   4.8324  150.758   1.5943  150.758   1.5943 -0.000000 0.000000 
1 1 1    0    8    3 o  393.111   3.5845  1545.36   28.311  1545.36   28.311  1545.36   28.311  393.111   3.5845  393.111   3.5845 -0.000000 0.000000 
1 1 1    0    8    4 o  413.276   3.7567  1707.97   31.193  1707.97   31.193  1707.97   31.193  413.276   3.7567  413.276   3.7567 -0.000000 0.000000 
1 1 1    0    8    5 o  126.871   1.3972  160.964   3.5649  160.964   3.5649  160.964   3.5649  126.871   1.3972  126.871   1.3972 -0.000000 0.000000 
1 1 1    0    8    6 o  170.565   1.6467  290.923   5.6444  290.923   5.6444  290.923   5.6444  170.565   1.6467  170.565   1.6467 -0.000000 0.000000 
1 1 1    0    8    7 o   45.395   0.8429   20.607   0.7724   20.607   0.7724   20.607   0.7724   45.395   0.8429   45.395   0.8429 -0.000000 0.000000 
1 1 1    0    8    8 o  114.507   1.3455  131.118   3.0995  131.118   3.0995  131.118   3.0995  114.507   1.3455  114.507   1.3455 -0.000000 0.000000 
1 1 1    0    8    9 o   95.520   1.4813   91.241   2.8519   91.241   2.8519   91.241   2.8519   95.520   1.4813   95.520   1.4813 -0.000000 0.000000 
1 1 1    0    8   10 o   24.089   1.1640   5.8028   0.5743   5.8028   0.5743   5.8028   0.5743   24.089   1.1640   24.089   1.1640 -0.000000 0.000000 
1 1 1    0    8   11 o   24.977   1.0104   6.2385   0.5149   6.2385   0.5149   6.2385   0.5149   24.977   1.0104   24.977   1.0104 -0.000000 0.000000 
1 1 1    0    8   12 o  364.961   3.3330  1331.96   24.439  1331.96   24.439  1331.96   24.439  364.961   3.3330  364.961   3.3330 -0.000000 0.000000 
1 1 1    0    8   13 o   90.495   1.3954   81.893   2.5449   81.893   2.5449   81.893   2.5449   90.495   1.3954   90.495   1.3954 -0.000000 0.000000 
1 1 1    0    8   14 o   0.0000   11.081  -3.7233   1.2279  -3.7233   1.2279  -3.7233   1.2279   0.0000   11.081   0.0000   11.081 -0.000000 0.000000 
1 1 1    0    8   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   16 o  230.113   3.2603  529.521   15.111  529.521   15.111  529.521   15.111  230.113   3.2603  230.113   3.2603 -0.000000 0.000000 
1 1 1    0    8   17 o  247.630   2.6926  613.206   13.408  613.206   13.408  613.206   13.408  247.630   2.6926  247.630   2.6926 -0.000000 0.000000 
1 1 1    0    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   21 f   29.520   1.3287   8.7141   0.8021   8.7141   0.8021   8.7141   0.8021   29.520   1.3287   29.520   1.3287 -0.000000 0.000000 
1 1 1    0    8   22 o  483.090   5.0743  2333.76   49.284  2333.76   49.284  2333.76   49.284  483.090   5.0743  483.090   5.0743 -0.000000 0.000000 
1 1 1    0    8   23 o  407.605   5.4516  1661.42   44.739  1661.42   44.739  1661.42   44.739  407.605   5.4516  407.605   5.4516 -0.000000 0.000000 
1 1 1    0    8   24 o   24.698   1.5360   6.0999   0.7823   6.0999   0.7823   6.0999   0.7823   24.698   1.5360   24.698   1.5360 -0.000000 0.000000 
1 1 1    0    8   25 o   53.162   1.0057   28.261   1.0794   28.261   1.0794   28.261   1.0794   53.162   1.0057   53.162   1.0057 -0.000000 0.000000 
1 1 1    0    8   26 o  130.553   1.9836  170.440   5.2186  170.440   5.2186  170.440   5.2186  130.553   1.9836  130.553   1.9836 -0.000000 0.000000 
1 1 1    0    8   27 o  135.104   2.0983  182.531   5.7137  182.531   5.7137  182.531   5.7137  135.104   2.0983  135.104   2.0983 -0.000000 0.000000 
1 1 1    0    8   28 o  140.151   1.6681  196.424   4.7036  196.424   4.7036  196.424   4.7036  140.151   1.6681  140.151   1.6681 -0.000000 0.000000 
1 1 1    0    8   29 o   20.026   1.5931   4.0105   0.6635   4.0105   0.6635   4.0105   0.6635   20.026   1.5931   20.026   1.5931 -0.000000 0.000000 
1 1 1    0    8   30 o  124.436   1.4715  154.844   3.6837  154.844   3.6837  154.844   3.6837  124.436   1.4715  124.436   1.4715 -0.000000 0.000000 
1 1 1    0    8   31 o   99.958   1.6604   99.915   3.3470   99.915   3.3470   99.915   3.3470   99.958   1.6604   99.958   1.6604 -0.000000 0.000000 
1 1 1    0    8   32 o  203.297   2.2549  413.297   9.2191  413.297   9.2191  413.297   9.2191  203.297   2.2549  203.297   2.2549 -0.000000 0.000000 
1 1 1    0    8   33 o  162.453   2.4862  263.909   8.1398  263.909   8.1398  263.909   8.1398  162.453   2.4862  162.453   2.4862 -0.000000 0.000000 
1 1 1    0    8   34 o  144.644   2.4069  209.218   7.0208  209.218   7.0208  209.218   7.0208  144.644   2.4069  144.644   2.4069 -0.000000 0.000000 
1 1 1    0    8   35 o  421.252   5.5197  1774.53   46.809  1774.53   46.809  1774.53   46.809  421.252   5.5197  421.252   5.5197 -0.000000 0.000000 
1 1 1    0    8   36 o   62.431   2.0981   38.976   2.6637   38.976   2.6637   38.976   2.6637   62.431   2.0981   62.431   2.0981 -0.000000 0.000000 
1 1 1    0    8   37 o   27.270   2.5829   7.4367   1.4755   7.4367   1.4755   7.4367   1.4755   27.270   2.5829   27.270   2.5829 -0.000000 0.000000 
1 1 1    0    8   38 o   78.853   1.7697   62.177   2.8222   62.177   2.8222   62.177   2.8222   78.853   1.7697   78.853   1.7697 -0.000000 0.000000 
1 1 1    0    8   39 o   34.786   2.5934   12.101   1.8716   12.101   1.8716   12.101   1.8716   34.786   2.5934   34.786   2.5934 -0.000000 0.000000 
1 1 1    0    8   40 o   70.779   1.7209   50.096   2.4657   50.096   2.4657   50.096   2.4657   70.779   1.7209   70.779   1.7209 -0.000000 0.000000 
1 1 1    0    8   41 o   58.602   2.0673   34.342   2.4657   34.342   2.4657   34.342   2.4657   58.602   2.0673   58.602   2.0673 -0.000000 0.000000 
1 1 1    0    8   42 o   95.887   1.8463   91.944   3.5748   91.944   3.5748   91.944   3.5748   95.887   1.8463   95.887   1.8463 -0.000000 0.000000 
1 1 1    0    8   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   45 o   62.802   2.1166   39.441   2.7034   39.441   2.7034   39.441   2.7034   62.802   2.1166   62.802   2.1166 -0.000000 0.000000 
1 1 1    0    8   46 o  113.800   1.7786  129.504   4.0798  129.504   4.0798  129.504   4.0798  113.800   1.7786  113.800   1.7786 -0.000000 0.000000 
1 1 1    0    8   47 o  157.674   2.0033  248.610   6.3573  248.610   6.3573  248.610   6.3573  157.674   2.0033  157.674   2.0033 -0.000000 0.000000 
1 1 1    0    8   48 o  110.904   1.7936  122.998   4.0105  122.998   4.0105  122.998   4.0105  110.904   1.7936  110.904   1.7936 -0.000000 0.000000 
1 1 1    0    8   49 o  311.815   3.5179  972.287   22.063  972.287   22.063  972.287   22.063  311.815   3.5179  311.815   3.5179 -0.000000 0.000000 
1 1 1    0    8   50 o   28.789   3.5478   8.2883   2.1686   8.2883   2.1686   8.2883   2.1686   28.789   3.5478   28.789   3.5478 -0.000000 0.000000 
1 1 1    0    8   51 o   65.352   2.7964   42.709   3.7332   42.709   3.7332   42.709   3.7332   65.352   2.7964   65.352   2.7964 -0.000000 0.000000 
1 1 1    0    8   52 o  314.605   3.5742  989.765   22.617  989.765   22.617  989.765   22.617  314.605   3.5742  314.605   3.5742 -0.000000 0.000000 
1 1 1    0    8   53 o  164.431   3.3238  270.375   11.041  270.375   11.041  270.375   11.041  164.431   3.3238  164.431   3.3238 -0.000000 0.000000 
1 1 1    0    8   54 o   0.0000   16.711  -8.9617   2.7925  -8.9617   2.7925  -8.9617   2.7925   0.0000   16.711   0.0000   16.711 -0.000000 0.000000 
1 1 1    0    8   55 o  230.191   3.0109  529.878   13.952  529.878   13.952  529.878   13.952  230.191   3.0109  230.191   3.0109 -0.000000 0.000000 
1 1 1    0    8   56 o   90.931   2.1525   82.685   3.9610   82.685   3.9610   82.685   3.9610   90.931   2.1525   90.931   2.1525 -0.000000 0.000000 
1 1 1    0    8   57 o   52.731   2.8613   27.806   3.0995   27.806   3.0995   27.806   3.0995   52.731   2.8613   52.731   2.8613 -0.000000 0.000000 
1 1 1    0    8   58 o  103.137   2.0770  106.372   4.3274  106.372   4.3274  106.372   4.3274  103.137   2.0770  103.137   2.0770 -0.000000 0.000000 
1 1 1    0    8   59 o   55.593   2.3292   30.905   2.6439   30.905   2.6439   30.905   2.6439   55.593   2.3292   55.593   2.3292 -0.000000 0.000000 
1 1 1    0    8   60 f   97.749   2.0551   95.548   4.0600   95.548   4.0600   95.548   4.0600   97.749   2.0551   97.749   2.0551 -0.000000 0.000000 
1 1 1    0    8   61 o   43.467   3.2077   18.894   2.8915   18.894   2.8915   18.894   2.8915   43.467   3.2077   43.467   3.2077 -0.000000 0.000000 
1 1 1    0    8   62 o   6.3718   10.339   0.4060   2.3865   0.4060   2.3865   0.4060   2.3865   6.3718   10.339   6.3718   10.339 -0.000000 0.000000 
1 1 1    0    8   63 o   23.252   6.7498   5.4067   3.5946   5.4067   3.5946   5.4067   3.5946   23.252   6.7498   23.252   6.7498 -0.000000 0.000000 
1 1 1    0    8   64 o   30.493   5.5237   9.2984   3.6738   9.2984   3.6738   9.2984   3.6738   30.493   5.5237   30.493   5.5237 -0.000000 0.000000 
1 1 1    0    8   65 o   38.257   4.9933   14.636   4.0699   14.636   4.0699   14.636   4.0699   38.257   4.9933   38.257   4.9933 -0.000000 0.000000 
1 1 1    0    8   66 o   44.945   4.4204   20.201   4.1689   20.201   4.1689   20.201   4.1689   44.945   4.4204   44.945   4.4204 -0.000000 0.000000 
1 1 1    0    8   67 f   38.205   5.7942   14.596   4.7631   14.596   4.7631   14.596   4.7631   38.205   5.7942   38.205   5.7942 -0.000000 0.000000 
1 1 1    0    8   68 o   70.111   3.5337   49.156   5.0799   49.156   5.0799   49.156   5.0799   70.111   3.5337   70.111   3.5337 -0.000000 0.000000 
1 1 1    0    8   69 o   23.924   8.5812   5.7236   4.8423   5.7236   4.8423   5.7236   4.8423   23.924   8.5812   23.924   8.5812 -0.000000 0.000000 
1 1 1    0    9    1 o  150.561   1.5280  226.686   4.6244  226.686   4.6244  226.686   4.6244  150.561   1.5280  150.561   1.5280 -0.000000 0.000000 
1 1 1    0    9    2 o   95.110   1.2670   90.458   2.4261   90.458   2.4261   90.458   2.4261   95.110   1.2670   95.110   1.2670 -0.000000 0.000000 
1 1 1    0    9    3 o  265.934   2.4832  707.210   13.269  707.210   13.269  707.210   13.269  265.934   2.4832  265.934   2.4832 -0.000000 0.000000 
1 1 1    0    9    4 o  130.591   1.2903  170.539   3.3866  170.539   3.3866  170.539   3.3866  130.591   1.2903  130.591   1.2903 -0.000000 0.000000 
1 1 1    0    9    5 o  172.079   1.6295  296.112   5.6345  296.112   5.6345  296.112   5.6345  172.079   1.6295  172.079   1.6295 -0.000000 0.000000 
1 1 1    0    9    6 o   66.754   2.1820   44.561   2.9608   44.561   2.9608   44.561   2.9608   66.754   2.1820   66.754   2.1820 -0.000000 0.000000 
1 1 1    0    9    7 o  659.727   16.497  4352.39  220.388  4352.39  220.388  4352.39  220.388  659.727   16.497  659.727   16.497 -0.000000 0.000000 
1 1 1    0    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9    9 o   79.059   3.4085   62.504   5.5057   62.504   5.5057   62.504   5.5057   79.059   3.4085   79.059   3.4085 -0.000000 0.000000 
1 1 1    0    9   10 o   29.870   2.4520   8.9221   1.5250   8.9221   1.5250   8.9221   1.5250   29.870   2.4520   29.870   2.4520 -0.000000 0.000000 
1 1 1    0    9   11 o  171.482   2.0008  294.062   6.9020  294.062   6.9020  294.062   6.9020  171.482   2.0008  171.482   2.0008 -0.000000 0.000000 
1 1 1    0    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   16 o  173.936   4.8817  302.538   17.220  302.538   17.220  302.538   17.220  173.936   4.8817  173.936   4.8817 -0.000000 0.000000 
1 1 1    0    9   17 f   39.152   1.2203   15.329   0.9704   15.329   0.9704   15.329   0.9704   39.152   1.2203   39.152   1.2203 -0.000000 0.000000 
1 1 1    0    9   18 o  281.137   2.6451  790.380   14.943  790.380   14.943  790.380   14.943  281.137   2.6451  281.137   2.6451 -0.000000 0.000000 
1 1 1    0    9   19 o   31.152   1.3381   9.7044   0.8516   9.7044   0.8516   9.7044   0.8516   31.152   1.3381   31.152   1.3381 -0.000000 0.000000 
1 1 1    0    9   20 o  273.474   2.9783  747.879   16.379  747.879   16.379  747.879   16.379  273.474   2.9783  273.474   2.9783 -0.000000 0.000000 
1 1 1    0    9   21 o   47.076   1.7147   22.162   1.6438   22.162   1.6438   22.162   1.6438   47.076   1.7147   47.076   1.7147 -0.000000 0.000000 
1 1 1    0    9   22 o   24.253   1.3893   5.8820   0.6932   5.8820   0.6932   5.8820   0.6932   24.253   1.3893   24.253   1.3893 -0.000000 0.000000 
1 1 1    0    9   23 o  398.522   4.1946  1588.20   33.609  1588.20   33.609  1588.20   33.609  398.522   4.1946  398.522   4.1946 -0.000000 0.000000 
1 1 1    0    9   24 o   67.923   1.5923   46.135   2.1884   46.135   2.1884   46.135   2.1884   67.923   1.5923   67.923   1.5923 -0.000000 0.000000 
1 1 1    0    9   25 o   91.890   1.6131   84.438   2.9905   84.438   2.9905   84.438   2.9905   91.890   1.6131   91.890   1.6131 -0.000000 0.000000 
1 1 1    0    9   26 o  212.210   2.3620  450.332   10.081  450.332   10.081  450.332   10.081  212.210   2.3620  212.210   2.3620 -0.000000 0.000000 
1 1 1    0    9   27 o  121.501   1.9325  147.625   4.7333  147.625   4.7333  147.625   4.7333  121.501   1.9325  121.501   1.9325 -0.000000 0.000000 
1 1 1    0    9   28 o   14.352   3.5326   2.0597   1.1388   2.0597   1.1388   2.0597   1.1388   14.352   3.5326   14.352   3.5326 -0.000000 0.000000 
1 1 1    0    9   29 o   73.254   1.9938   53.661   2.9608   53.661   2.9608   53.661   2.9608   73.254   1.9938   73.254   1.9938 -0.000000 0.000000 
1 1 1    0    9   30 o  384.918   4.1173  1481.62   31.866  1481.62   31.866  1481.62   31.866  384.918   4.1173  384.918   4.1173 -0.000000 0.000000 
1 1 1    0    9   31 o   38.489   1.6498   14.814   1.2972   14.814   1.2972   14.814   1.2972   38.489   1.6498   38.489   1.6498 -0.000000 0.000000 
1 1 1    0    9   32 o   97.032   1.3983   94.152   2.7331   94.152   2.7331   94.152   2.7331   97.032   1.3983   97.032   1.3983 -0.000000 0.000000 
1 1 1    0    9   33 f   65.003   1.6026   42.254   2.1092   42.254   2.1092   42.254   2.1092   65.003   1.6026   65.003   1.6026 -0.000000 0.000000 
1 1 1    0    9   34 o  200.138   2.3023  400.552   9.2687  400.552   9.2687  400.552   9.2687  200.138   2.3023  200.138   2.3023 -0.000000 0.000000 
1 1 1    0    9   35 o   48.240   1.3063   23.271   1.2774   23.271   1.2774   23.271   1.2774   48.240   1.3063   48.240   1.3063 -0.000000 0.000000 
1 1 1    0    9   36 f  195.579   2.8151  382.510   11.091  382.510   11.091  382.510   11.091  195.579   2.8151  195.579   2.8151 -0.000000 0.000000 
1 1 1    0    9   37 o   66.620   1.7677   44.383   2.3865   44.383   2.3865   44.383   2.3865   66.620   1.7677   66.620   1.7677 -0.000000 0.000000 
1 1 1    0    9   38 o   31.890   1.6939   10.170   1.1091   10.170   1.1091   10.170   1.1091   31.890   1.6939   31.890   1.6939 -0.000000 0.000000 
1 1 1    0    9   39 o  184.229   2.0818  339.405   7.7140  339.405   7.7140  339.405   7.7140  184.229   2.0818  184.229   2.0818 -0.000000 0.000000 
1 1 1    0    9   40 o  120.847   2.0838  146.041   5.0799  146.041   5.0799  146.041   5.0799  120.847   2.0838  120.847   2.0838 -0.000000 0.000000 
1 1 1    0    9   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   43 o   91.809   1.8632   84.289   3.4559   84.289   3.4559   84.289   3.4559   91.809   1.8632   91.809   1.8632 -0.000000 0.000000 
1 1 1    0    9   44 o   30.314   3.7965   9.1894   2.4459   9.1894   2.4459   9.1894   2.4459   30.314   3.7965   30.314   3.7965 -0.000000 0.000000 
1 1 1    0    9   45 o   58.075   1.9123   33.728   2.2577   33.728   2.2577   33.728   2.2577   58.075   1.9123   58.075   1.9123 -0.000000 0.000000 
1 1 1    0    9   46 o  107.195   1.7819  114.908   3.8520  114.908   3.8520  114.908   3.8520  107.195   1.7819  107.195   1.7819 -0.000000 0.000000 
1 1 1    0    9   47 o   66.457   2.1699   44.165   2.9311   44.165   2.9311   44.165   2.9311   66.457   2.1699   66.457   2.1699 -0.000000 0.000000 
1 1 1    0    9   48 o  352.594   3.9990  1243.23   28.360  1243.23   28.360  1243.23   28.360  352.594   3.9990  352.594   3.9990 -0.000000 0.000000 
1 1 1    0    9   49 f   10.197   7.8528   1.0398   2.2181   1.0398   2.2181   1.0398   2.2181   10.197   7.8528   10.197   7.8528 -0.000000 0.000000 
1 1 1    0    9   50 o   34.558   3.3088   11.942   2.3964   11.942   2.3964   11.942   2.3964   34.558   3.3088   34.558   3.3088 -0.000000 0.000000 
1 1 1    0    9   51 o   45.110   4.3957   20.349   4.1590   20.349   4.1590   20.349   4.1590   45.110   4.3957   45.110   4.3957 -0.000000 0.000000 
1 1 1    0    9   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   53 o   50.270   2.9006   25.271   3.0004   25.271   3.0004   25.271   3.0004   50.270   2.9006   50.270   2.9006 -0.000000 0.000000 
1 1 1    0    9   54 o   27.270   4.6973   7.4367   2.7826   7.4367   2.7826   7.4367   2.7826   27.270   4.6973   27.270   4.6973 -0.000000 0.000000 
1 1 1    0    9   55 o   52.354   2.6202   27.410   2.8123   27.410   2.8123   27.410   2.8123   52.354   2.6202   52.354   2.6202 -0.000000 0.000000 
1 1 1    0    9   56 o   13.824   6.6660   1.9112   2.2875   1.9112   2.2875   1.9112   2.2875   13.824   6.6660   13.824   6.6660 -0.000000 0.000000 
1 1 1    0    9   57 o   89.576   2.1519   80.239   3.9015   80.239   3.9015   80.239   3.9015   89.576   2.1519   89.576   2.1519 -0.000000 0.000000 
1 1 1    0    9   58 o  150.899   2.3991  227.706   7.2981  227.706   7.2981  227.706   7.2981  150.899   2.3991  150.899   2.3991 -0.000000 0.000000 
1 1 1    0    9   59 o   22.117   6.0988   4.8918   3.0697   4.8918   3.0697   4.8918   3.0697   22.117   6.0988   22.117   6.0988 -0.000000 0.000000 
1 1 1    0    9   60 o   64.352   2.8822   41.412   3.7926   41.412   3.7926   41.412   3.7926   64.352   2.8822   64.352   2.8822 -0.000000 0.000000 
1 1 1    0    9   61 o   62.391   3.3012   38.926   4.2283   38.926   4.2283   38.926   4.2283   62.391   3.3012   62.391   3.3012 -0.000000 0.000000 
1 1 1    0    9   62 o   36.657   4.6007   13.438   3.5847   13.438   3.5847   13.438   3.5847   36.657   4.6007   36.657   4.6007 -0.000000 0.000000 
1 1 1    0    9   63 o   0.0000   24.517  -1.6834   6.0108  -1.6834   6.0108  -1.6834   6.0108   0.0000   24.517   0.0000   24.517 -0.000000 0.000000 
1 1 1    0    9   64 o   82.077   2.7529   67.366   4.5947   67.366   4.5947   67.366   4.5947   82.077   2.7529   82.077   2.7529 -0.000000 0.000000 
1 1 1    0    9   65 o   27.433   6.8077   7.5258   4.1986   7.5258   4.1986   7.5258   4.1986   27.433   6.8077   27.433   6.8077 -0.000000 0.000000 
1 1 1    0    9   66 o   27.307   6.8475   7.4565   4.2085   7.4565   4.2085   7.4565   4.2085   27.307   6.8475   27.307   6.8475 -0.000000 0.000000 
1 1 1    0    9   67 o   9.8007   20.317   0.9605   8.1101   0.9605   8.1101   0.9605   8.1101   9.8007   20.317   9.8007   20.317 -0.000000 0.000000 
1 1 1    0    9   68 o   97.042   2.8114   94.172   5.5354   94.172   5.5354   94.172   5.5354   97.042   2.8114   97.042   2.8114 -0.000000 0.000000 
1 1 1    0   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   10 o   61.084   1.9546   37.312   2.4261   37.312   2.4261   37.312   2.4261   61.084   1.9546   61.084   1.9546 -0.000000 0.000000 
1 1 1    0   10   11 o  100.963   1.7310  101.935   3.5253  101.935   3.5253  101.935   3.5253  100.963   1.7310  100.963   1.7310 -0.000000 0.000000 
1 1 1    0   10   12 o  322.645   2.9711  1041.00   19.260  1041.00   19.260  1041.00   19.260  322.645   2.9711  322.645   2.9711 -0.000000 0.000000 
1 1 1    0   10   13 o  286.373   2.6965  820.097   15.517  820.097   15.517  820.097   15.517  286.373   2.6965  286.373   2.6965 -0.000000 0.000000 
1 1 1    0   10   14 o   85.388   1.0317   72.911   1.7725   72.911   1.7725   72.911   1.7725   85.388   1.0317   85.388   1.0317 -0.000000 0.000000 
1 1 1    0   10   15 o  262.252   2.4523  687.762   12.923  687.762   12.923  687.762   12.923  262.252   2.4523  262.252   2.4523 -0.000000 0.000000 
1 1 1    0   10   16 o  119.347   1.3161  142.436   3.1589  142.436   3.1589  142.436   3.1589  119.347   1.3161  119.347   1.3161 -0.000000 0.000000 
1 1 1    0   10   17 f  206.098   2.8061  424.764   11.645  424.764   11.645  424.764   11.645  206.098   2.8061  206.098   2.8061 -0.000000 0.000000 
1 1 1    0   10   18 o  187.239   1.8472  350.585   6.9515  350.585   6.9515  350.585   6.9515  187.239   1.8472  187.239   1.8472 -0.000000 0.000000 
1 1 1    0   10   19 o  157.041   1.5717  246.619   4.9611  246.619   4.9611  246.619   4.9611  157.041   1.5717  157.041   1.5717 -0.000000 0.000000 
1 1 1    0   10   20 o  567.826   5.9884  3224.26   68.366  3224.26   68.366  3224.26   68.366  567.826   5.9884  567.826   5.9884 -0.000000 0.000000 
1 1 1    0   10   21 o  125.979   2.0274  158.706   5.1493  158.706   5.1493  158.706   5.1493  125.979   2.0274  125.979   2.0274 -0.000000 0.000000 
1 1 1    0   10   22 o  202.494   2.3508  410.039   9.5756  410.039   9.5756  410.039   9.5756  202.494   2.3508  202.494   2.3508 -0.000000 0.000000 
1 1 1    0   10   23 o  257.297   2.8381  662.015   14.685  662.015   14.685  662.015   14.685  257.297   2.8381  257.297   2.8381 -0.000000 0.000000 
1 1 1    0   10   24 o   42.986   1.6056   18.478   1.4061   18.478   1.4061   18.478   1.4061   42.986   1.6056   42.986   1.6056 -0.000000 0.000000 
1 1 1    0   10   25 o  120.363   1.4719  144.872   3.5649  144.872   3.5649  144.872   3.5649  120.363   1.4719  120.363   1.4719 -0.000000 0.000000 
1 1 1    0   10   26 o   40.225   1.9704   16.181   1.6240   16.181   1.6240   16.181   1.6240   40.225   1.9704   40.225   1.9704 -0.000000 0.000000 
1 1 1    0   10   27 o   94.378   1.7259   89.072   3.2876   89.072   3.2876   89.072   3.2876   94.378   1.7259   94.378   1.7259 -0.000000 0.000000 
1 1 1    0   10   28 f  124.273   1.6308  154.438   4.0798  154.438   4.0798  154.438   4.0798  124.273   1.6308  124.273   1.6308 -0.000000 0.000000 
1 1 1    0   10   29 o  214.189   2.4113  458.768   10.388  458.768   10.388  458.768   10.388  214.189   2.4113  214.189   2.4113 -0.000000 0.000000 
1 1 1    0   10   30 o   78.108   1.5130   61.009   2.3865   61.009   2.3865   61.009   2.3865   78.108   1.5130   78.108   1.5130 -0.000000 0.000000 
1 1 1    0   10   31 o  201.980   2.3179  407.959   9.4172  407.959   9.4172  407.959   9.4172  201.980   2.3179  201.980   2.3179 -0.000000 0.000000 
1 1 1    0   10   32 o  107.688   1.3797  115.967   2.9905  115.967   2.9905  115.967   2.9905  107.688   1.3797  107.688   1.3797 -0.000000 0.000000 
1 1 1    0   10   33 o   57.759   1.1543   33.361   1.3467   33.361   1.3467   33.361   1.3467   57.759   1.1543   57.759   1.1543 -0.000000 0.000000 
1 1 1    0   10   34 o   41.664   1.2412   17.359   1.0497   17.359   1.0497   17.359   1.0497   41.664   1.2412   41.664   1.2412 -0.000000 0.000000 
1 1 1    0   10   35 o  106.992   1.4433  114.472   3.1094  114.472   3.1094  114.472   3.1094  106.992   1.4433  106.992   1.4433 -0.000000 0.000000 
1 1 1    0   10   36 o   22.117   1.7029   4.8918   0.7823   4.8918   0.7823   4.8918   0.7823   22.117   1.7029   22.117   1.7029 -0.000000 0.000000 
1 1 1    0   10   37 o  205.862   2.3508  423.793   9.7341  423.793   9.7341  423.793   9.7341  205.862   2.3508  205.862   2.3508 -0.000000 0.000000 
1 1 1    0   10   38 o  110.971   2.0863  123.146   4.6739  123.146   4.6739  123.146   4.6739  110.971   2.0863  110.971   2.0863 -0.000000 0.000000 
1 1 1    0   10   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   41 o  259.248   3.5961  672.096   18.775  672.096   18.775  672.096   18.775  259.248   3.5961  259.248   3.5961 -0.000000 0.000000 
1 1 1    0   10   42 o   33.613   1.8074   11.299   1.2477   11.299   1.2477   11.299   1.2477   33.613   1.8074   33.613   1.8074 -0.000000 0.000000 
1 1 1    0   10   43 o  258.299   2.8651  667.184   14.883  667.184   14.883  667.184   14.883  258.299   2.8651  258.299   2.8651 -0.000000 0.000000 
1 1 1    0   10   44 o  160.271   2.4587  256.868   7.9417  256.868   7.9417  256.868   7.9417  160.271   2.4587  160.271   2.4587 -0.000000 0.000000 
1 1 1    0   10   45 o  153.891   2.1058  236.826   6.5257  236.826   6.5257  236.826   6.5257  153.891   2.1058  153.891   2.1058 -0.000000 0.000000 
1 1 1    0   10   46 o  293.641   3.9494  862.252   23.350  862.252   23.350  862.252   23.350  293.641   3.9494  293.641   3.9494 -0.000000 0.000000 
1 1 1    0   10   47 o   31.656   3.1013   10.021   2.0597   10.021   2.0597   10.021   2.0597   31.656   3.1013   31.656   3.1013 -0.000000 0.000000 
1 1 1    0   10   48 f  163.222   2.3551  266.414   7.7437  266.414   7.7437  266.414   7.7437  163.222   2.3551  163.222   2.3551 -0.000000 0.000000 
1 1 1    0   10   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   50 o   42.090   5.6237   17.715   5.0502   17.715   5.0502   17.715   5.0502   42.090   5.6237   42.090   5.6237 -0.000000 0.000000 
1 1 1    0   10   51 o  199.757   2.5246  399.027   10.150  399.027   10.150  399.027   10.150  199.757   2.5246  199.757   2.5246 -0.000000 0.000000 
1 1 1    0   10   52 o   26.044   4.3674   6.7831   2.4657   6.7831   2.4657   6.7831   2.4657   26.044   4.3674   26.044   4.3674 -0.000000 0.000000 
1 1 1    0   10   53 o   44.536   3.2085   19.835   2.9608   19.835   2.9608   19.835   2.9608   44.536   3.2085   44.536   3.2085 -0.000000 0.000000 
1 1 1    0   10   54 o  138.763   2.1668  192.552   6.0603  192.552   6.0603  192.552   6.0603  138.763   2.1668  138.763   2.1668 -0.000000 0.000000 
1 1 1    0   10   55 o   77.516   2.0861   60.088   3.2777   60.088   3.2777   60.088   3.2777   77.516   2.0861   77.516   2.0861 -0.000000 0.000000 
1 1 1    0   10   56 o   52.835   2.8293   27.915   3.0697   27.915   3.0697   27.915   3.0697   52.835   2.8293   52.835   2.8293 -0.000000 0.000000 
1 1 1    0   10   57 o   29.335   4.8485   8.6052   3.0796   8.6052   3.0796   8.6052   3.0796   29.335   4.8485   29.335   4.8485 -0.000000 0.000000 
1 1 1    0   10   58 o  137.061   2.5200  187.859   6.9713  187.859   6.9713  187.859   6.9713  137.061   2.5200  137.061   2.5200 -0.000000 0.000000 
1 1 1    0   10   59 o   35.281   4.5111   12.447   3.3866   12.447   3.3866   12.447   3.3866   35.281   4.5111   35.281   4.5111 -0.000000 0.000000 
1 1 1    0   10   60 o   58.305   3.0132   33.995   3.6045   33.995   3.6045   33.995   3.6045   58.305   3.0132   58.305   3.0132 -0.000000 0.000000 
1 1 1    0   10   61 o   78.853   2.3815   62.177   3.8124   62.177   3.8124   62.177   3.8124   78.853   2.3815   78.853   2.3815 -0.000000 0.000000 
1 1 1    0   10   62 o   87.059   2.2792   75.793   4.0204   75.793   4.0204   75.793   4.0204   87.059   2.2792   87.059   2.2792 -0.000000 0.000000 
1 1 1    0   10   63 o  105.791   2.4475  111.917   5.2384  111.917   5.2384  111.917   5.2384  105.791   2.4475  105.791   2.4475 -0.000000 0.000000 
1 1 1    0   10   64 o   16.015   9.6467   2.5647   4.0204   2.5647   4.0204   2.5647   4.0204   16.015   9.6467   16.015   9.6467 -0.000000 0.000000 
1 1 1    0   10   65 o   96.176   3.2651   92.498   6.3871   92.498   6.3871   92.498   6.3871   96.176   3.2651   96.176   3.2651 -0.000000 0.000000 
1 1 1    0   10   66 o   12.627   12.627   1.5943   4.7829   1.5943   4.7829   1.5943   4.7829   12.627   12.627   12.627   12.627 -0.000000 0.000000 
1 1 1    0   10   67 o   63.516   9.1341   40.342   12.437   40.342   12.437   40.342   12.437   63.516   9.1341   63.516   9.1341 -0.000000 0.000000 
1 1 1    0   11    1 o   52.421   0.9083   27.479   0.9605   27.479   0.9605   27.479   0.9605   52.421   0.9083   52.421   0.9083 -0.000000 0.000000 
1 1 1    0   11    2 f   26.366   1.1577   6.9515   0.6239   6.9515   0.6239   6.9515   0.6239   26.366   1.1577   26.366   1.1577 -0.000000 0.000000 
1 1 1    0   11    3 o   72.123   1.0293   52.017   1.4953   52.017   1.4953   52.017   1.4953   72.123   1.0293   72.123   1.0293 -0.000000 0.000000 
1 1 1    0   11    4 o  514.558   4.6592  2647.70   48.165  2647.70   48.165  2647.70   48.165  514.558   4.6592  514.558   4.6592 -0.000000 0.000000 
1 1 1    0   11    5 o  499.146   4.5137  2491.47   45.264  2491.47   45.264  2491.47   45.264  499.146   4.5137  499.146   4.5137 -0.000000 0.000000 
1 1 1    0   11    6 o  159.438   1.6252  254.205   5.2087  254.205   5.2087  254.205   5.2087  159.438   1.6252  159.438   1.6252 -0.000000 0.000000 
1 1 1    0   11    7 o  224.405   2.1956  503.577   9.9024  503.577   9.9024  503.577   9.9024  224.405   2.1956  224.405   2.1956 -0.000000 0.000000 
1 1 1    0   11    8 o  433.905   3.9507  1882.73   34.441  1882.73   34.441  1882.73   34.441  433.905   3.9507  433.905   3.9507 -0.000000 0.000000 
1 1 1    0   11    9 o  142.821   1.7572  203.980   5.0502  203.980   5.0502  203.980   5.0502  142.821   1.7572  142.821   1.7572 -0.000000 0.000000 
1 1 1    0   11   10 o  657.373   6.9088  4321.39   91.310  4321.39   91.310  4321.39   91.310  657.373   6.9088  657.373   6.9088 -0.000000 0.000000 
1 1 1    0   11   11 o  155.508   2.0622  241.827   6.4564  241.827   6.4564  241.827   6.4564  155.508   2.0622  155.508   2.0622 -0.000000 0.000000 
1 1 1    0   11   12 o  267.077   2.5223  713.300   13.537  713.300   13.537  713.300   13.537  267.077   2.5223  267.077   2.5223 -0.000000 0.000000 
1 1 1    0   11   13 o  183.316   1.7820  336.048   6.5653  336.048   6.5653  336.048   6.5653  183.316   1.7820  183.316   1.7820 -0.000000 0.000000 
1 1 1    0   11   14 o  234.594   2.4314  550.346   11.467  550.346   11.467  550.346   11.467  234.594   2.4314  234.594   2.4314 -0.000000 0.000000 
1 1 1    0   11   15 o  206.580   1.9964  426.754   8.2883  426.754   8.2883  426.754   8.2883  206.580   1.9964  206.580   1.9964 -0.000000 0.000000 
1 1 1    0   11   16 o   19.777   1.6117   3.9114   0.6635   3.9114   0.6635   3.9114   0.6635   19.777   1.6117   19.777   1.6117 -0.000000 0.000000 
1 1 1    0   11   17 o   66.546   1.6317   44.284   2.1983   44.284   2.1983   44.284   2.1983   66.546   1.6317   66.546   1.6317 -0.000000 0.000000 
1 1 1    0   11   18 o   85.121   1.5220   72.456   2.6142   72.456   2.6142   72.456   2.6142   85.121   1.5220   85.121   1.5220 -0.000000 0.000000 
1 1 1    0   11   19 o  158.229   1.6251  250.363   5.1691  250.363   5.1691  250.363   5.1691  158.229   1.6251  158.229   1.6251 -0.000000 0.000000 
1 1 1    0   11   20 o   36.359   1.4945   13.220   1.1091   13.220   1.1091   13.220   1.1091   36.359   1.4945   36.359   1.4945 -0.000000 0.000000 
1 1 1    0   11   21 f  270.620   3.1975  732.352   17.408  732.352   17.408  732.352   17.408  270.620   3.1975  270.620   3.1975 -0.000000 0.000000 
1 1 1    0   11   22 o  126.308   2.0106  159.538   5.1195  159.538   5.1195  159.538   5.1195  126.308   2.0106  126.308   2.0106 -0.000000 0.000000 
1 1 1    0   11   23 o  104.429   1.3005  109.055   2.7331  109.055   2.7331  109.055   2.7331  104.429   1.3005  104.429   1.3005 -0.000000 0.000000 
1 1 1    0   11   24 o  297.617   3.1673  885.760   18.953  885.760   18.953  885.760   18.953  297.617   3.1673  297.617   3.1673 -0.000000 0.000000 
1 1 1    0   11   25 o  177.860   2.3122  316.342   8.2784  316.342   8.2784  316.342   8.2784  177.860   2.3122  177.860   2.3122 -0.000000 0.000000 
1 1 1    0   11   26 o  158.012   1.8628  249.679   5.9216  249.679   5.9216  249.679   5.9216  158.012   1.8628  158.012   1.8628 -0.000000 0.000000 
1 1 1    0   11   27 o   80.000   1.3928   63.999   2.2478   63.999   2.2478   63.999   2.2478   80.000   1.3928   80.000   1.3928 -0.000000 0.000000 
1 1 1    0   11   28 o  120.281   1.4891  144.674   3.6045  144.674   3.6045  144.674   3.6045  120.281   1.4891  120.281   1.4891 -0.000000 0.000000 
1 1 1    0   11   29 f   18.376   2.3788   3.3767   0.9308   3.3767   0.9308   3.3767   0.9308   18.376   2.3788   18.376   2.3788 -0.000000 0.000000 
1 1 1    0   11   30 o   17.120   3.6580   2.9311   1.3863   2.9311   1.3863   2.9311   1.3863   17.120   3.6580   17.120   3.6580 -0.000000 0.000000 
1 1 1    0   11   31 o   79.888   1.2179   63.821   1.9607   63.821   1.9607   63.821   1.9607   79.888   1.2179   79.888   1.2179 -0.000000 0.000000 
1 1 1    0   11   32 o   34.843   1.5159   12.140   1.0794   12.140   1.0794   12.140   1.0794   34.843   1.5159   34.843   1.5159 -0.000000 0.000000 
1 1 1    0   11   33 o  184.672   2.1378  341.039   7.9417  341.039   7.9417  341.039   7.9417  184.672   2.1378  184.672   2.1378 -0.000000 0.000000 
1 1 1    0   11   34 o   88.201   1.9049   77.793   3.3965   77.793   3.3965   77.793   3.3965   88.201   1.9049   88.201   1.9049 -0.000000 0.000000 
1 1 1    0   11   35 f   41.210   2.9239   16.983   2.4954   16.983   2.4954   16.983   2.4954   41.210   2.9239   41.210   2.9239 -0.000000 0.000000 
1 1 1    0   11   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11   38 o   29.486   1.8716   8.6943   1.1388   8.6943   1.1388   8.6943   1.1388   29.486   1.8716   29.486   1.8716 -0.000000 0.000000 
1 1 1    0   11   39 o   23.653   2.2194   5.5949   1.0992   5.5949   1.0992   5.5949   1.0992   23.653   2.2194   23.653   2.2194 -0.000000 0.000000 
1 1 1    0   11   40 o  119.160   2.1863  141.991   5.2582  141.991   5.2582  141.991   5.2582  119.160   2.1863  119.160   2.1863 -0.000000 0.000000 
1 1 1    0   11   41 o  139.745   2.2215  195.285   6.2583  195.285   6.2583  195.285   6.2583  139.745   2.2215  139.745   2.2215 -0.000000 0.000000 
1 1 1    0   11   42 o  174.593   2.2541  304.826   7.9219  304.826   7.9219  304.826   7.9219  174.593   2.2541  174.593   2.2541 -0.000000 0.000000 
1 1 1    0   11   43 o  248.723   2.8089  618.633   14.052  618.633   14.052  618.633   14.052  248.723   2.8089  248.723   2.8089 -0.000000 0.000000 
1 1 1    0   11   44 f  194.800   2.7986  379.470   10.982  379.470   10.982  379.470   10.982  194.800   2.7986  194.800   2.7986 -0.000000 0.000000 
1 1 1    0   11   45 o  138.442   2.3547  191.661   6.5752  191.661   6.5752  191.661   6.5752  138.442   2.3547  138.442   2.3547 -0.000000 0.000000 
1 1 1    0   11   46 o   30.134   4.1360   9.0805   2.6637   9.0805   2.6637   9.0805   2.6637   30.134   4.1360   30.134   4.1360 -0.000000 0.000000 
1 1 1    0   11   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11   48 o   93.397   9.7491   87.230   19.161   87.230   19.161   87.230   19.161   93.397   9.7491   93.397   9.7491 -0.000000 0.000000 
1 1 1    0   11   49 f  150.696   1.8710  227.092   5.6741  227.092   5.6741  227.092   5.6741  150.696   1.8710  150.696   1.8710 -0.000000 0.000000 
1 1 1    0   11   50 o  144.304   1.6648  208.238   4.8324  208.238   4.8324  208.238   4.8324  144.304   1.6648  144.304   1.6648 -0.000000 0.000000 
1 1 1    0   11   51 o   56.257   1.5025   31.648   1.7131   31.648   1.7131   31.648   1.7131   56.257   1.5025   56.257   1.5025 -0.000000 0.000000 
1 1 1    0   11   52 o   35.365   1.8820   12.507   1.3665   12.507   1.3665   12.507   1.3665   35.365   1.8820   35.365   1.8820 -0.000000 0.000000 
1 1 1    0   11   53 o   31.295   1.6043   9.7935   1.0299   9.7935   1.0299   9.7935   1.0299   31.295   1.6043   31.295   1.6043 -0.000000 0.000000 
1 1 1    0   11   54 o   91.393   1.4512   83.527   2.6736   83.527   2.6736   83.527   2.6736   91.393   1.4512   91.393   1.4512 -0.000000 0.000000 
1 1 1    0   11   55 o   38.450   1.8239   14.784   1.4358   14.784   1.4358   14.784   1.4358   38.450   1.8239   38.450   1.8239 -0.000000 0.000000 
1 1 1    0   11   56 f   30.945   2.0295   9.5756   1.2972   9.5756   1.2972   9.5756   1.2972   30.945   2.0295   30.945   2.0295 -0.000000 0.000000 
1 1 1    0   11   57 o  106.783   2.2256  114.026   4.8027  114.026   4.8027  114.026   4.8027  106.783   2.2256  106.783   2.2256 -0.000000 0.000000 
1 1 1    0   11   58 f   33.347   1.5951   11.120   1.0893   11.120   1.0893   11.120   1.0893   33.347   1.5951   33.347   1.5951 -0.000000 0.000000 
1 1 1    0   11   59 o   66.135   2.5487   43.739   3.4361   43.739   3.4361   43.739   3.4361   66.135   2.5487   66.135   2.5487 -0.000000 0.000000 
1 1 1    0   11   60 o   54.885   3.3187   30.123   3.7530   30.123   3.7530   30.123   3.7530   54.885   3.3187   54.885   3.3187 -0.000000 0.000000 
1 1 1    0   11   61 o   50.270   3.5209   25.271   3.6639   25.271   3.6639   25.271   3.6639   50.270   3.5209   50.270   3.5209 -0.000000 0.000000 
1 1 1    0   11   62 o   27.379   6.9918   7.4961   4.3174   7.4961   4.3174   7.4961   4.3174   27.379   6.9918   27.379   6.9918 -0.000000 0.000000 
1 1 1    0   11   63 o   36.236   5.4635   13.131   4.2580   13.131   4.2580   13.131   4.2580   36.236   5.4635   36.236   5.4635 -0.000000 0.000000 
1 1 1    0   11   64 o   88.470   3.3504   78.269   6.0405   78.269   6.0405   78.269   6.0405   88.470   3.3504   88.470   3.3504 -0.000000 0.000000 
1 1 1    0   11   65 o   65.269   3.2782   42.600   4.3868   42.600   4.3868   42.600   4.3868   65.269   3.2782   65.269   3.2782 -0.000000 0.000000 
1 1 1    0   12    0 o  196.783   2.8105  387.233   11.140  387.233   11.140  387.233   11.140  196.783   2.8105  196.783   2.8105 0.000000 0.000000 
1 1 1    0   12    1 o  232.964   2.1726  542.721   10.170  542.721   10.170  542.721   10.170  232.964   2.1726  232.964   2.1726 -0.000000 0.000000 
1 1 1    0   12    2 o   87.332   0.9754   76.268   1.7131   76.268   1.7131   76.268   1.7131   87.332   0.9754   87.332   0.9754 -0.000000 0.000000 
1 1 1    0   12    3 o  124.675   1.4530  155.438   3.6441  155.438   3.6441  155.438   3.6441  124.675   1.4530  124.675   1.4530 -0.000000 0.000000 
1 1 1    0   12    4 o   44.934   1.0349   20.191   0.9407   20.191   0.9407   20.191   0.9407   44.934   1.0349   44.934   1.0349 -0.000000 0.000000 
1 1 1    0   12    5 o  221.673   2.1273  491.387   9.4766  491.387   9.4766  491.387   9.4766  221.673   2.1273  221.673   2.1273 -0.000000 0.000000 
1 1 1    0   12    6 o  317.430   2.9931  1007.62   19.092  1007.62   19.092  1007.62   19.092  317.430   2.9931  317.430   2.9931 -0.000000 0.000000 
1 1 1    0   12    7 o  424.491   3.9277  1801.93   33.500  1801.93   33.500  1801.93   33.500  424.491   3.9277  424.491   3.9277 -0.000000 0.000000 
1 1 1    0   12    8 o  146.261   1.4686  213.922   4.3174  213.922   4.3174  213.922   4.3174  146.261   1.4686  146.261   1.4686 -0.000000 0.000000 
1 1 1    0   12    9 o  103.491   1.3357  107.104   2.7826  107.104   2.7826  107.104   2.7826  103.491   1.3357  103.491   1.3357 -0.000000 0.000000 
1 1 1    0   12   10 o   20.174   1.8537   4.0699   0.7823   4.0699   0.7823   4.0699   0.7823   20.174   1.8537   20.174   1.8537 -0.000000 0.000000 
1 1 1    0   12   11 o  192.843   2.3529  371.885   9.1300  371.885   9.1300  371.885   9.1300  192.843   2.3529  192.843   2.3529 -0.000000 0.000000 
1 1 1    0   12   12 o   57.888   1.1602   33.510   1.3566   33.510   1.3566   33.510   1.3566   57.888   1.1602   57.888   1.1602 -0.000000 0.000000 
1 1 1    0   12   13 o  156.962   1.7410  246.372   5.4958  246.372   5.4958  246.372   5.4958  156.962   1.7410  156.962   1.7410 -0.000000 0.000000 
1 1 1    0   12   14 o   51.439   0.8686   26.459   0.9011   26.459   0.9011   26.459   0.9011   51.439   0.8686   51.439   0.8686 -0.000000 0.000000 
1 1 1    0   12   15 o  236.777   2.2622  560.635   10.764  560.635   10.764  560.635   10.764  236.777   2.2622  236.777   2.2622 -0.000000 0.000000 
1 1 1    0   12   16 o  199.943   2.0032  399.770   8.0507  399.770   8.0507  399.770   8.0507  199.943   2.0032  199.943   2.0032 -0.000000 0.000000 
1 1 1    0   12   17 f   18.322   1.7783   3.3569   0.6833   3.3569   0.6833   3.3569   0.6833   18.322   1.7783   18.322   1.7783 -0.000000 0.000000 
1 1 1    0   12   18 o   89.659   1.1414   80.388   2.0597   80.388   2.0597   80.388   2.0597   89.659   1.1414   89.659   1.1414 -0.000000 0.000000 
1 1 1    0   12   19 o   88.492   0.9849   78.308   1.7527   78.308   1.7527   78.308   1.7527   88.492   0.9849   88.492   0.9849 -0.000000 0.000000 
1 1 1    0   12   20 o  142.158   1.5691  202.088   4.4858  202.088   4.4858  202.088   4.4858  142.158   1.5691  142.158   1.5691 -0.000000 0.000000 
1 1 1    0   12   21 o   96.797   1.2704   93.697   2.4756   93.697   2.4756   93.697   2.4756   96.797   1.2704   96.797   1.2704 -0.000000 0.000000 
1 1 1    0   12   22 o   34.255   1.3327   11.734   0.9308   11.734   0.9308   11.734   0.9308   34.255   1.3327   34.255   1.3327 -0.000000 0.000000 
1 1 1    0   12   23 o  139.333   1.6357  194.137   4.5848  194.137   4.5848  194.137   4.5848  139.333   1.6357  139.333   1.6357 -0.000000 0.000000 
1 1 1    0   12   24 f   0.0000   7.3799  -0.1683   0.5446  -0.1683   0.5446  -0.1683   0.5446   0.0000   7.3799   0.0000   7.3799 -0.000000 0.000000 
1 1 1    0   12   25 o   94.373   1.3647   89.062   2.5944   89.062   2.5944   89.062   2.5944   94.373   1.3647   94.373   1.3647 -0.000000 0.000000 
1 1 1    0   12   26 o   89.216   1.3057   79.596   2.3469   79.596   2.3469   79.596   2.3469   89.216   1.3057   89.216   1.3057 -0.000000 0.000000 
1 1 1    0   12   27 o  201.039   2.3359  404.167   9.4469  404.167   9.4469  404.167   9.4469  201.039   2.3359  201.039   2.3359 -0.000000 0.000000 
1 1 1    0   12   28 o  120.778   1.5236  145.872   3.7035  145.872   3.7035  145.872   3.7035  120.778   1.5236  120.778   1.5236 -0.000000 0.000000 
1 1 1    0   12   29 o  141.697   1.7399  200.781   4.9611  200.781   4.9611  200.781   4.9611  141.697   1.7399  141.697   1.7399 -0.000000 0.000000 
1 1 1    0   12   30 f  187.197   2.9288  350.426   11.051  350.426   11.051  350.426   11.051  187.197   2.9288  187.197   2.9288 -0.000000 0.000000 
1 1 1    0   12   31 o  104.363   1.4371  108.916   3.0202  108.916   3.0202  108.916   3.0202  104.363   1.4371  104.363   1.4371 -0.000000 0.000000 
1 1 1    0   12   32 o   0.0000   9.1744  -8.4864   0.8417  -8.4864   0.8417  -8.4864   0.8417   0.0000   9.1744   0.0000   9.1744 -0.000000 0.000000 
1 1 1    0   12   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12   35 o  183.583   2.1157  337.028   7.8130  337.028   7.8130  337.028   7.8130  183.583   2.1157  183.583   2.1157 -0.000000 0.000000 
1 1 1    0   12   36 o   10.148   7.9563   1.0299   2.2478   1.0299   2.2478   1.0299   2.2478   10.148   7.9563   10.148   7.9563 -0.000000 0.000000 
1 1 1    0   12   37 o   77.937   1.7900   60.741   2.8222   60.741   2.8222   60.741   2.8222   77.937   1.7900   77.937   1.7900 -0.000000 0.000000 
1 1 1    0   12   38 o   43.717   2.5637   19.112   2.3073   19.112   2.3073   19.112   2.3073   43.717   2.5637   43.717   2.5637 -0.000000 0.000000 
1 1 1    0   12   39 o   49.994   1.3292   24.994   1.3467   24.994   1.3467   24.994   1.3467   49.994   1.3292   49.994   1.3292 -0.000000 0.000000 
1 1 1    0   12   40 o   55.190   2.1472   30.460   2.4162   30.460   2.4162   30.460   2.4162   55.190   2.1472   55.190   2.1472 -0.000000 0.000000 
1 1 1    0   12   41 o   40.957   1.5541   16.775   1.2972   16.775   1.2972   16.775   1.2972   40.957   1.5541   40.957   1.5541 -0.000000 0.000000 
1 1 1    0   12   42 o  224.546   2.5913  504.211   11.705  504.211   11.705  504.211   11.705  224.546   2.5913  224.546   2.5913 -0.000000 0.000000 
1 1 1    0   12   43 o  185.296   2.9637  343.346   11.071  343.346   11.071  343.346   11.071  185.296   2.9637  185.296   2.9637 -0.000000 0.000000 
1 1 1    0   12   44 o  178.890   2.2253  320.016   8.0110  320.016   8.0110  320.016   8.0110  178.890   2.2253  178.890   2.2253 -0.000000 0.000000 
1 1 1    0   12   45 o   38.643   9.0703   14.933   7.8328   14.933   7.8328   14.933   7.8328   38.643   9.0703   38.643   9.0703 -0.000000 0.000000 
1 1 1    0   12   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12   47 o   0.0000   7.0365  -3.3470   0.4951  -3.3470   0.4951  -3.3470   0.4951   0.0000   7.0365   0.0000   7.0365 -0.000000 0.000000 
1 1 1    0   12   48 o   78.462   1.5620   61.563   2.4756   61.563   2.4756   61.563   2.4756   78.462   1.5620   78.462   1.5620 -0.000000 0.000000 
1 1 1    0   12   49 o   0.0000   6.8221  -1.1586   0.4654  -1.1586   0.4654  -1.1586   0.4654   0.0000   6.8221   0.0000   6.8221 -0.000000 0.000000 
1 1 1    0   12   50 o   23.549   1.9775   5.5453   0.9704   5.5453   0.9704   5.5453   0.9704   23.549   1.9775   23.549   1.9775 -0.000000 0.000000 
1 1 1    0   12   51 o   20.076   2.9414   4.0303   1.2675   4.0303   1.2675   4.0303   1.2675   20.076   2.9414   20.076   2.9414 -0.000000 0.000000 
1 1 1    0   12   52 o   39.291   1.7504   15.438   1.4061   15.438   1.4061   15.438   1.4061   39.291   1.7504   39.291   1.7504 -0.000000 0.000000 
1 1 1    0   12   53 o   71.051   1.3803   50.482   1.9805   50.482   1.9805   50.482   1.9805   71.051   1.3803   71.051   1.3803 -0.000000 0.000000 
1 1 1    0   12   54 o   35.948   1.8791   12.923   1.3863   12.923   1.3863   12.923   1.3863   35.948   1.8791   35.948   1.8791 -0.000000 0.000000 
1 1 1    0   12   55 o   41.593   1.8059   17.299   1.5349   17.299   1.5349   17.299   1.5349   41.593   1.8059   41.593   1.8059 -0.000000 0.000000 
1 1 1    0   12   56 o  100.993   1.4940  101.995   3.0400  101.995   3.0400  101.995   3.0400  100.993   1.4940  100.993   1.4940 -0.000000 0.000000 
1 1 1    0   12   57 o   5.6292   5.4965   0.3169   0.9209   0.3169   0.9209   0.3169   0.9209   5.6292   5.4965   5.6292   5.4965 -0.000000 0.000000 
1 1 1    0   12   58 o   53.681   1.5637   28.816   1.7032   28.816   1.7032   28.816   1.7032   53.681   1.5637   53.681   1.5637 -0.000000 0.000000 
1 1 1    0   12   59 o   56.380   1.7639   31.787   2.0201   31.787   2.0201   31.787   2.0201   56.380   1.7639   56.380   1.7639 -0.000000 0.000000 
1 1 1    0   12   60 o   10.001   5.0251   1.0001   1.2576   1.0001   1.2576   1.0001   1.2576   10.001   5.0251   10.001   5.0251 -0.000000 0.000000 
1 1 1    0   12   61 o   12.065   3.3511   1.4557   0.9209   1.4557   0.9209   1.4557   0.9209   12.065   3.3511   12.065   3.3511 -0.000000 0.000000 
1 1 1    0   12   62 o   27.863   1.8239   7.7635   1.0497   7.7635   1.0497   7.7635   1.0497   27.863   1.8239   27.863   1.8239 -0.000000 0.000000 
1 1 1    0   12   63 o   7.1758   6.1750   0.5149   1.2675   0.5149   1.2675   0.5149   1.2675   7.1758   6.1750   7.1758   6.1750 -0.000000 0.000000 
1 1 1    0   12   64 o   96.643   8.5608   93.399   17.280   93.399   17.280   93.399   17.280   96.643   8.5608   96.643   8.5608 -0.000000 0.000000 
1 1 1    0   13    1 o  124.333   1.3427  154.586   3.3569  154.586   3.3569  154.586   3.3569  124.333   1.3427  124.333   1.3427 -0.000000 0.000000 
1 1 1    0   13    2 o   71.496   1.0928   51.116   1.5745   51.116   1.5745   51.116   1.5745   71.496   1.0928   71.496   1.0928 -0.000000 0.000000 
1 1 1    0   13    3 o   76.610   1.1419   58.692   1.7626   58.692   1.7626   58.692   1.7626   76.610   1.1419   76.610   1.1419 -0.000000 0.000000 
1 1 1    0   13    4 o  198.294   2.1136  393.205   8.4269  393.205   8.4269  393.205   8.4269  198.294   2.1136  198.294   2.1136 -0.000000 0.000000 
1 1 1    0   13    5 o  149.555   1.4824  223.666   4.4561  223.666   4.4561  223.666   4.4561  149.555   1.4824  149.555   1.4824 -0.000000 0.000000 
1 1 1    0   13    6 f  268.550   2.7806  721.192   15.012  721.192   15.012  721.192   15.012  268.550   2.7806  268.550   2.7806 -0.000000 0.000000 
1 1 1    0   13    7 o   35.989   0.9505   12.952   0.6932   12.952   0.6932   12.952   0.6932   35.989   0.9505   35.989   0.9505 -0.000000 0.000000 
1 1 1    0   13    8 o   26.664   1.5693   7.1099   0.8615   7.1099   0.8615   7.1099   0.8615   26.664   1.5693   26.664   1.5693 -0.000000 0.000000 
1 1 1    0   13    9 o   47.087   0.9370   22.171   0.8912   22.171   0.8912   22.171   0.8912   47.087   0.9370   47.087   0.9370 -0.000000 0.000000 
1 1 1    0   13   10 o   20.515   2.5237   4.2085   1.0992   4.2085   1.0992   4.2085   1.0992   20.515   2.5237   20.515   2.5237 -0.000000 0.000000 
1 1 1    0   13   11 o   22.974   2.2595   5.2780   1.0893   5.2780   1.0893   5.2780   1.0893   22.974   2.2595   22.974   2.2595 -0.000000 0.000000 
1 1 1    0   13   12 o   67.601   0.9744   45.700   1.3269   45.700   1.3269   45.700   1.3269   67.601   0.9744   67.601   0.9744 -0.000000 0.000000 
1 1 1    0   13   13 f   36.630   1.8587   13.418   1.3962   13.418   1.3962   13.418   1.3962   36.630   1.8587   36.630   1.8587 -0.000000 0.000000 
1 1 1    0   13   14 o  167.758   2.4058  281.426   8.1299  281.426   8.1299  281.426   8.1299  167.758   2.4058  167.758   2.4058 -0.000000 0.000000 
1 1 1    0   13   15 o   51.477   1.3200   26.499   1.3764   26.499   1.3764   26.499   1.3764   51.477   1.3200   51.477   1.3200 -0.000000 0.000000 
1 1 1    0   13   16 o   59.988   1.3225   35.985   1.6042   35.985   1.6042   35.985   1.6042   59.988   1.3225   59.988   1.3225 -0.000000 0.000000 
1 1 1    0   13   17 o  275.384   2.9739  758.366   16.468  758.366   16.468  758.366   16.468  275.384   2.9739  275.384   2.9739 -0.000000 0.000000 
1 1 1    0   13   18 o   83.908   1.3173   70.406   2.2280   70.406   2.2280   70.406   2.2280   83.908   1.3173   83.908   1.3173 -0.000000 0.000000 
1 1 1    0   13   19 o   61.841   1.0401   38.243   1.2972   38.243   1.2972   38.243   1.2972   61.841   1.0401   61.841   1.0401 -0.000000 0.000000 
1 1 1    0   13   20 f   57.759   1.0870   33.361   1.2675   33.361   1.2675   33.361   1.2675   57.759   1.0870   57.759   1.0870 -0.000000 0.000000 
1 1 1    0   13   21 o   35.463   1.6109   12.576   1.1685   12.576   1.1685   12.576   1.1685   35.463   1.6109   35.463   1.6109 -0.000000 0.000000 
1 1 1    0   13   22 o  122.528   1.7653  150.130   4.3571  150.130   4.3571  150.130   4.3571  122.528   1.7653  122.528   1.7653 -0.000000 0.000000 
1 1 1    0   13   23 o  114.998   1.2674  132.247   2.9311  132.247   2.9311  132.247   2.9311  114.998   1.2674  114.998   1.2674 -0.000000 0.000000 
1 1 1    0   13   24 o  127.281   1.9955  162.003   5.1195  162.003   5.1195  162.003   5.1195  127.281   1.9955  127.281   1.9955 -0.000000 0.000000 
1 1 1    0   13   25 o   10.531   3.6818   1.1091   0.9110   1.1091   0.9110   1.1091   0.9110   10.531   3.6818   10.531   3.6818 -0.000000 0.000000 
1 1 1    0   13   26 o   84.754   1.4424   71.832   2.4657   71.832   2.4657   71.832   2.4657   84.754   1.4424   84.754   1.4424 -0.000000 0.000000 
1 1 1    0   13   27 o   32.291   1.8629   10.427   1.2378   10.427   1.2378   10.427   1.2378   32.291   1.8629   32.291   1.8629 -0.000000 0.000000 
1 1 1    0   13   28 o   22.274   2.5843   4.9611   1.2180   4.9611   1.2180   4.9611   1.2180   22.274   2.5843   22.274   2.5843 -0.000000 0.000000 
1 1 1    0   13   29 o  114.826   4.2006  131.850   9.8232  131.850   9.8232  131.850   9.8232  114.826   4.2006  114.826   4.2006 -0.000000 0.000000 
1 1 1    0   13   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   32 o   51.946   1.7620   26.984   1.8617   26.984   1.8617   26.984   1.8617   51.946   1.7620   51.946   1.7620 -0.000000 0.000000 
1 1 1    0   13   33 o  103.515   1.9475  107.154   4.0699  107.154   4.0699  107.154   4.0699  103.515   1.9475  103.515   1.9475 -0.000000 0.000000 
1 1 1    0   13   34 o   68.720   1.3061   47.225   1.8121   47.225   1.8121   47.225   1.8121   68.720   1.3061   68.720   1.3061 -0.000000 0.000000 
1 1 1    0   13   35 o   25.796   1.9779   6.6544   1.0596   6.6544   1.0596   6.6544   1.0596   25.796   1.9779   25.796   1.9779 -0.000000 0.000000 
1 1 1    0   13   36 o   11.690   4.6007   1.3665   1.2873   1.3665   1.2873   1.3665   1.2873   11.690   4.6007   11.690   4.6007 -0.000000 0.000000 
1 1 1    0   13   37 o  165.050   1.9237  272.415   6.3871  272.415   6.3871  272.415   6.3871  165.050   1.9237  165.050   1.9237 -0.000000 0.000000 
1 1 1    0   13   38 o  147.736   1.8021  218.259   5.3572  218.259   5.3572  218.259   5.3572  147.736   1.8021  147.736   1.8021 -0.000000 0.000000 
1 1 1    0   13   39 o   65.948   1.5215   43.491   2.0300   43.491   2.0300   43.491   2.0300   65.948   1.5215   65.948   1.5215 -0.000000 0.000000 
1 1 1    0   13   40 o   33.687   1.6218   11.348   1.1190   11.348   1.1190   11.348   1.1190   33.687   1.6218   33.687   1.6218 -0.000000 0.000000 
1 1 1    0   13   41 o  150.682   1.8906  227.052   5.7335  227.052   5.7335  227.052   5.7335  150.682   1.8906  150.682   1.8906 -0.000000 0.000000 
1 1 1    0   13   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   43 f  174.958   6.9754  306.103   24.895  306.103   24.895  306.103   24.895  174.958   6.9754  174.958   6.9754 -0.000000 0.000000 
1 1 1    0   13   44 o   76.617   1.9967   58.701   3.0995   58.701   3.0995   58.701   3.0995   76.617   1.9967   76.617   1.9967 -0.000000 0.000000 
1 1 1    0   13   45 o  153.515   2.0600  235.667   6.3672  235.667   6.3672  235.667   6.3672  153.515   2.0600  153.515   2.0600 -0.000000 0.000000 
1 1 1    0   13   46 o   86.654   1.5180   75.090   2.6538   75.090   2.6538   75.090   2.6538   86.654   1.5180   86.654   1.5180 -0.000000 0.000000 
1 1 1    0   13   47 o   46.451   1.6855   21.577   1.5943   21.577   1.5943   21.577   1.5943   46.451   1.6855   46.451   1.6855 -0.000000 0.000000 
1 1 1    0   13   48 o   24.638   2.2670   6.0702   1.1685   6.0702   1.1685   6.0702   1.1685   24.638   2.2670   24.638   2.2670 -0.000000 0.000000 
1 1 1    0   13   49 o   69.430   1.3979   48.205   1.9607   48.205   1.9607   48.205   1.9607   69.430   1.3979   69.430   1.3979 -0.000000 0.000000 
1 1 1    0   13   50 o   58.407   1.5725   34.114   1.8617   34.114   1.8617   34.114   1.8617   58.407   1.5725   58.407   1.5725 -0.000000 0.000000 
1 1 1    0   13   51 o   23.716   2.4800   5.6246   1.2378   5.6246   1.2378   5.6246   1.2378   23.716   2.4800   23.716   2.4800 -0.000000 0.000000 
1 1 1    0   13   52 o   6.8221   5.0776   0.4654   0.9506   0.4654   0.9506   0.4654   0.9506   6.8221   5.0776   6.8221   5.0776 -0.000000 0.000000 
1 1 1    0   13   53 o   75.228   1.5827   56.592   2.4063   56.592   2.4063   56.592   2.4063   75.228   1.5827   75.228   1.5827 -0.000000 0.000000 
1 1 1    0   13   54 o   68.286   1.4918   46.630   2.0597   46.630   2.0597   46.630   2.0597   68.286   1.4918   68.286   1.4918 -0.000000 0.000000 
1 1 1    0   13   55 o   89.366   1.5217   79.863   2.7430   79.863   2.7430   79.863   2.7430   89.366   1.5217   89.366   1.5217 -0.000000 0.000000 
1 1 1    0   13   56 o   39.730   1.8273   15.784   1.4854   15.784   1.4854   15.784   1.4854   39.730   1.8273   39.730   1.8273 -0.000000 0.000000 
1 1 1    0   13   57 o   43.193   1.9725   18.656   1.7428   18.656   1.7428   18.656   1.7428   43.193   1.9725   43.193   1.9725 -0.000000 0.000000 
1 1 1    0   13   58 o   19.115   2.9123   3.6540   1.1982   3.6540   1.1982   3.6540   1.1982   19.115   2.9123   19.115   2.9123 -0.000000 0.000000 
1 1 1    0   13   59 o   50.545   1.4581   25.548   1.4953   25.548   1.4953   25.548   1.4953   50.545   1.4581   50.545   1.4581 -0.000000 0.000000 
1 1 1    0   13   60 o   38.809   1.7834   15.062   1.4160   15.062   1.4160   15.062   1.4160   38.809   1.7834   38.809   1.7834 -0.000000 0.000000 
1 1 1    0   13   61 o   62.834   1.8329   39.481   2.3370   39.481   2.3370   39.481   2.3370   62.834   1.8329   62.834   1.8329 -0.000000 0.000000 
1 1 1    0   13   62 o   27.469   8.8215   7.5456   5.6246   7.5456   5.6246   7.5456   5.6246   27.469   8.8215   27.469   8.8215 -0.000000 0.000000 
1 1 1    0   14    0 o   36.168   2.0371   13.081   1.5151   13.081   1.5151   13.081   1.5151   36.168   2.0371   36.168   2.0371 0.000000 0.000000 
1 1 1    0   14    1 o  135.587   1.6045  183.838   4.3769  183.838   4.3769  183.838   4.3769  135.587   1.6045  135.587   1.6045 -0.000000 0.000000 
1 1 1    0   14    2 o   95.701   1.3358   91.587   2.5746   91.587   2.5746   91.587   2.5746   95.701   1.3358   95.701   1.3358 -0.000000 0.000000 
1 1 1    0   14    3 o   92.850   1.1184   86.210   2.0894   86.210   2.0894   86.210   2.0894   92.850   1.1184   92.850   1.1184 -0.000000 0.000000 
1 1 1    0   14    4 o  116.279   1.3884  135.207   3.2480  135.207   3.2480  135.207   3.2480  116.279   1.3884  116.279   1.3884 -0.000000 0.000000 
1 1 1    0   14    5 o   80.469   1.1122   64.752   1.8022   64.752   1.8022   64.752   1.8022   80.469   1.1122   80.469   1.1122 -0.000000 0.000000 
1 1 1    0   14    6 o   62.152   1.1680   38.629   1.4656   38.629   1.4656   38.629   1.4656   62.152   1.1680   62.152   1.1680 -0.000000 0.000000 
1 1 1    0   14    7 o   99.356   1.4888   98.717   2.9806   98.717   2.9806   98.717   2.9806   99.356   1.4888   99.356   1.4888 -0.000000 0.000000 
1 1 1    0   14    8 o   32.383   1.3627   10.487   0.9011   10.487   0.9011   10.487   0.9011   32.383   1.3627   32.383   1.3627 -0.000000 0.000000 
1 1 1    0   14    9 f  161.698   1.5966  261.463   5.1889  261.463   5.1889  261.463   5.1889  161.698   1.5966  161.698   1.5966 -0.000000 0.000000 
1 1 1    0   14   10 o  135.305   2.3076  183.076   6.2979  183.076   6.2979  183.076   6.2979  135.305   2.3076  135.305   2.3076 -0.000000 0.000000 
1 1 1    0   14   11 o   80.037   1.7683   64.059   2.8618   64.059   2.8618   64.059   2.8618   80.037   1.7683   80.037   1.7683 -0.000000 0.000000 
1 1 1    0   14   12 o  269.566   2.6157  726.658   14.170  726.658   14.170  726.658   14.170  269.566   2.6157  269.566   2.6157 -0.000000 0.000000 
1 1 1    0   14   13 o   19.296   2.0932   3.7233   0.8516   3.7233   0.8516   3.7233   0.8516   19.296   2.0932   19.296   2.0932 -0.000000 0.000000 
1 1 1    0   14   14 o   32.307   1.6148   10.437   1.0695   10.437   1.0695   10.437   1.0695   32.307   1.6148   32.307   1.6148 -0.000000 0.000000 
1 1 1    0   14   15 o  136.986   1.8061  187.651   4.9809  187.651   4.9809  187.651   4.9809  136.986   1.8061  136.986   1.8061 -0.000000 0.000000 
1 1 1    0   14   16 o   0.0000   7.4467  -0.3268   0.5545  -0.3268   0.5545  -0.3268   0.5545   0.0000   7.4467   0.0000   7.4467 -0.000000 0.000000 
1 1 1    0   14   17 o  146.284   1.7061  213.991   5.0205  213.991   5.0205  213.991   5.0205  146.284   1.7061  146.284   1.7061 -0.000000 0.000000 
1 1 1    0   14   18 o   39.879   1.1625   15.903   0.9407   15.903   0.9407   15.903   0.9407   39.879   1.1625   39.879   1.1625 -0.000000 0.000000 
1 1 1    0   14   19 o   18.933   1.7258   3.5847   0.6833   3.5847   0.6833   3.5847   0.6833   18.933   1.7258   18.933   1.7258 -0.000000 0.000000 
1 1 1    0   14   20 o  161.986   1.8569  262.394   6.0504  262.394   6.0504  262.394   6.0504  161.986   1.8569  161.986   1.8569 -0.000000 0.000000 
1 1 1    0   14   21 o  136.841   1.9936  187.255   5.4958  187.255   5.4958  187.255   5.4958  136.841   1.9936  136.841   1.9936 -0.000000 0.000000 
1 1 1    0   14   22 o   43.999   1.5156   19.359   1.3566   19.359   1.3566   19.359   1.3566   43.999   1.5156   43.999   1.5156 -0.000000 0.000000 
1 1 1    0   14   23 o   69.594   1.0591   48.433   1.4854   48.433   1.4854   48.433   1.4854   69.594   1.0591   69.594   1.0591 -0.000000 0.000000 
1 1 1    0   14   24 o  195.490   2.1962  382.164   8.6349  382.164   8.6349  382.164   8.6349  195.490   2.1962  195.490   2.1962 -0.000000 0.000000 
1 1 1    0   14   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   27 o  162.325   4.4947  263.493   14.794  263.493   14.794  263.493   14.794  162.325   4.4947  162.325   4.4947 -0.000000 0.000000 
1 1 1    0   14   28 o  136.312   1.9045  185.809   5.2285  185.809   5.2285  185.809   5.2285  136.312   1.9045  136.312   1.9045 -0.000000 0.000000 
1 1 1    0   14   29 o   77.369   1.9153   59.860   3.0004   59.860   3.0004   59.860   3.0004   77.369   1.9153   77.369   1.9153 -0.000000 0.000000 
1 1 1    0   14   30 f   80.800   1.5718   65.287   2.5647   65.287   2.5647   65.287   2.5647   80.800   1.5718   80.800   1.5718 -0.000000 0.000000 
1 1 1    0   14   31 o  150.525   1.9965  226.577   6.0504  226.577   6.0504  226.577   6.0504  150.525   1.9965  150.525   1.9965 -0.000000 0.000000 
1 1 1    0   14   32 o   91.453   1.3863   83.636   2.5548   83.636   2.5548   83.636   2.5548   91.453   1.3863   91.453   1.3863 -0.000000 0.000000 
1 1 1    0   14   33 o   0.0000   9.2818  -1.1289   0.8615  -1.1289   0.8615  -1.1289   0.8615   0.0000   9.2818   0.0000   9.2818 -0.000000 0.000000 
1 1 1    0   14   34 o   55.038   1.8665   30.291   2.0894   30.291   2.0894   30.291   2.0894   55.038   1.8665   55.038   1.8665 -0.000000 0.000000 
1 1 1    0   14   35 o   9.6991   4.1611   0.9407   0.9803   0.9407   0.9803   0.9407   0.9803   9.6991   4.1611   9.6991   4.1611 -0.000000 0.000000 
1 1 1    0   14   36 o   76.390   1.5972   58.355   2.4657   58.355   2.4657   58.355   2.4657   76.390   1.5972   76.390   1.5972 -0.000000 0.000000 
1 1 1    0   14   37 o   54.021   1.6164   29.182   1.7725   29.182   1.7725   29.182   1.7725   54.021   1.6164   54.021   1.6164 -0.000000 0.000000 
1 1 1    0   14   38 o   83.411   1.3484   69.574   2.2677   69.574   2.2677   69.574   2.2677   83.411   1.3484   83.411   1.3484 -0.000000 0.000000 
1 1 1    0   14   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   40 o   90.571   5.1352   82.032   9.5657   82.032   9.5657   82.032   9.5657   90.571   5.1352   90.571   5.1352 -0.000000 0.000000 
1 1 1    0   14   41 o   0.0000   21.711  -9.6746   4.7135  -9.6746   4.7135  -9.6746   4.7135   0.0000   21.711   0.0000   21.711 -0.000000 0.000000 
1 1 1    0   14   42 o   0.0000   7.5785  -4.8819   0.5743  -4.8819   0.5743  -4.8819   0.5743   0.0000   7.5785   0.0000   7.5785 -0.000000 0.000000 
1 1 1    0   14   43 f  147.595   1.9760  217.843   5.8721  217.843   5.8721  217.843   5.8721  147.595   1.9760  147.595   1.9760 -0.000000 0.000000 
1 1 1    0   14   44 o   57.346   1.4410   32.886   1.6735   32.886   1.6735   32.886   1.6735   57.346   1.4410   57.346   1.4410 -0.000000 0.000000 
1 1 1    0   14   45 o   66.998   1.6426   44.888   2.2280   44.888   2.2280   44.888   2.2280   66.998   1.6426   66.998   1.6426 -0.000000 0.000000 
1 1 1    0   14   46 o   81.234   1.6054   65.990   2.6340   65.990   2.6340   65.990   2.6340   81.234   1.6054   81.234   1.6054 -0.000000 0.000000 
1 1 1    0   14   47 o  123.116   1.8125  151.576   4.4957  151.576   4.4957  151.576   4.4957  123.116   1.8125  123.116   1.8125 -0.000000 0.000000 
1 1 1    0   14   48 o   22.318   1.9145   4.9809   0.8912   4.9809   0.8912   4.9809   0.8912   22.318   1.9145   22.318   1.9145 -0.000000 0.000000 
1 1 1    0   14   49 o   17.857   3.1353   3.1886   1.2180   3.1886   1.2180   3.1886   1.2180   17.857   3.1353   17.857   3.1353 -0.000000 0.000000 
1 1 1    0   14   50 o   32.490   1.9960   10.556   1.3368   10.556   1.3368   10.556   1.3368   32.490   1.9960   32.490   1.9960 -0.000000 0.000000 
1 1 1    0   14   51 o   0.0000   7.5785  -1.1091   0.5743  -1.1091   0.5743  -1.1091   0.5743   0.0000   7.5785   0.0000   7.5785 -0.000000 0.000000 
1 1 1    0   14   52 o   17.436   3.1513   3.0400   1.1982   3.0400   1.1982   3.0400   1.1982   17.436   3.1513   17.436   3.1513 -0.000000 0.000000 
1 1 1    0   14   53 o   96.212   2.4994   92.568   4.8720   92.568   4.8720   92.568   4.8720   96.212   2.4994   96.212   2.4994 -0.000000 0.000000 
1 1 1    0   14   54 o   55.092   1.4722   30.351   1.6438   30.351   1.6438   30.351   1.6438   55.092   1.4722   55.092   1.4722 -0.000000 0.000000 
1 1 1    0   14   55 o   45.395   1.7443   20.607   1.6141   20.607   1.6141   20.607   1.6141   45.395   1.7443   45.395   1.7443 -0.000000 0.000000 
1 1 1    0   14   56 o   28.478   2.2898   8.1101   1.3566   8.1101   1.3566   8.1101   1.3566   28.478   2.2898   28.478   2.2898 -0.000000 0.000000 
1 1 1    0   14   57 o   95.939   1.5715   92.043   3.0400   92.043   3.0400   92.043   3.0400   95.939   1.5715   95.939   1.5715 -0.000000 0.000000 
1 1 1    0   14   58 o   41.138   1.6403   16.923   1.3764   16.923   1.3764   16.923   1.3764   41.138   1.6403   41.138   1.6403 -0.000000 0.000000 
1 1 1    0   14   59 f   84.438   1.8158   71.297   3.0995   71.297   3.0995   71.297   3.0995   84.438   1.8158   84.438   1.8158 -0.000000 0.000000 
1 1 1    0   14   60 o   52.994   4.6540   28.083   5.1493   28.083   5.1493   28.083   5.1493   52.994   4.6540   52.994   4.6540 -0.000000 0.000000 
1 1 1    0   15    1 o  136.924   2.8948  187.482   8.0110  187.482   8.0110  187.482   8.0110  136.924   2.8948  136.924   2.8948 -0.000000 0.000000 
1 1 1    0   15    2 o   82.366   3.4849   67.841   5.8622   67.841   5.8622   67.841   5.8622   82.366   3.4849   82.366   3.4849 -0.000000 0.000000 
1 1 1    0   15    3 o  165.547   1.6813  274.059   5.5949  274.059   5.5949  274.059   5.5949  165.547   1.6813  165.547   1.6813 -0.000000 0.000000 
1 1 1    0   15    4 o   26.459   2.6209   7.0010   1.4557   7.0010   1.4557   7.0010   1.4557   26.459   2.6209   26.459   2.6209 -0.000000 0.000000 
1 1 1    0   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15    6 o  218.480   2.4631  477.336   10.823  477.336   10.823  477.336   10.823  218.480   2.4631  218.480   2.4631 -0.000000 0.000000 
1 1 1    0   15    7 o  121.195   1.5305  146.882   3.7332  146.882   3.7332  146.882   3.7332  121.195   1.5305  121.195   1.5305 -0.000000 0.000000 
1 1 1    0   15    8 o   97.683   1.6386   95.420   3.2282   95.420   3.2282   95.420   3.2282   97.683   1.6386   97.683   1.6386 -0.000000 0.000000 
1 1 1    0   15    9 f  204.109   2.8043  416.604   11.526  416.604   11.526  416.604   11.526  204.109   2.8043  204.109   2.8043 -0.000000 0.000000 
1 1 1    0   15   10 o  235.941   3.0234  556.683   14.358  556.683   14.358  556.683   14.358  235.941   3.0234  235.941   3.0234 -0.000000 0.000000 
1 1 1    0   15   11 o  288.351   2.9163  831.465   16.903  831.465   16.903  831.465   16.903  288.351   2.9163  288.351   2.9163 -0.000000 0.000000 
1 1 1    0   15   12 o   21.642   1.6527   4.6838   0.7427   4.6838   0.7427   4.6838   0.7427   21.642   1.6527   21.642   1.6527 -0.000000 0.000000 
1 1 1    0   15   13 o  111.501   1.7929  124.325   4.0303  124.325   4.0303  124.325   4.0303  111.501   1.7929  111.501   1.7929 -0.000000 0.000000 
1 1 1    0   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   15 o   8.7320   4.4696   0.7625   0.9803   0.7625   0.9803   0.7625   0.9803   8.7320   4.4696   8.7320   4.4696 -0.000000 0.000000 
1 1 1    0   15   16 o   53.616   1.9322   28.747   2.1092   28.747   2.1092   28.747   2.1092   53.616   1.9322   53.616   1.9322 -0.000000 0.000000 
1 1 1    0   15   17 o   27.487   2.5807   7.5555   1.4854   7.5555   1.4854   7.5555   1.4854   27.487   2.5807   27.487   2.5807 -0.000000 0.000000 
1 1 1    0   15   18 o   70.097   3.5949   49.136   5.1691   49.136   5.1691   49.136   5.1691   70.097   3.5949   70.097   3.5949 -0.000000 0.000000 
1 1 1    0   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   22 o   24.416   3.4829   5.9612   1.8220   5.9612   1.8220   5.9612   1.8220   24.416   3.4829   24.416   3.4829 -0.000000 0.000000 
1 1 1    0   15   23 o   0.0000   7.3799  -1.4358   0.5446  -1.4358   0.5446  -1.4358   0.5446   0.0000   7.3799   0.0000   7.3799 -0.000000 0.000000 
1 1 1    0   15   24 o   62.168   1.2849   38.649   1.6141   38.649   1.6141   38.649   1.6141   62.168   1.2849   62.168   1.2849 -0.000000 0.000000 
1 1 1    0   15   25 o  109.294   1.5072  119.453   3.3173  119.453   3.3173  119.453   3.3173  109.294   1.5072  109.294   1.5072 -0.000000 0.000000 
1 1 1    0   15   26 o   38.437   1.7999   14.774   1.4160   14.774   1.4160   14.774   1.4160   38.437   1.7999   38.437   1.7999 -0.000000 0.000000 
1 1 1    0   15   27 o  111.838   1.4952  125.077   3.3668  125.077   3.3668  125.077   3.3668  111.838   1.4952  111.838   1.4952 -0.000000 0.000000 
1 1 1    0   15   28 o   46.045   1.5649   21.201   1.4656   21.201   1.4656   21.201   1.4656   46.045   1.5649   46.045   1.5649 -0.000000 0.000000 
1 1 1    0   15   29 o   99.705   1.4201   99.410   2.8519   99.410   2.8519   99.410   2.8519   99.705   1.4201   99.705   1.4201 -0.000000 0.000000 
1 1 1    0   15   30 o   4.2219   6.4495   0.1782   0.9605   0.1782   0.9605   0.1782   0.9605   4.2219   6.4495   4.2219   6.4495 -0.000000 0.000000 
1 1 1    0   15   31 o   74.626   1.4391   55.691   2.1686   55.691   2.1686   55.691   2.1686   74.626   1.4391   74.626   1.4391 -0.000000 0.000000 
1 1 1    0   15   32 o   45.318   1.7577   20.538   1.6240   20.538   1.6240   20.538   1.6240   45.318   1.7577   45.318   1.7577 -0.000000 0.000000 
1 1 1    0   15   33 f   43.558   1.5084   18.973   1.3368   18.973   1.3368   18.973   1.3368   43.558   1.5084   43.558   1.5084 -0.000000 0.000000 
1 1 1    0   15   34 o   39.779   2.0625   15.824   1.6834   15.824   1.6834   15.824   1.6834   39.779   2.0625   39.779   2.0625 -0.000000 0.000000 
1 1 1    0   15   35 o  160.919   2.4672  258.948   8.0011  258.948   8.0011  258.948   8.0011  160.919   2.4672  160.919   2.4672 -0.000000 0.000000 
1 1 1    0   15   36 o   87.053   6.7299   75.783   12.170   75.783   12.170   75.783   12.170   87.053   6.7299   87.053   6.7299 -0.000000 0.000000 
1 1 1    0   15   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   38 o  114.424   1.6113  130.930   3.7134  130.930   3.7134  130.930   3.7134  114.424   1.6113  114.424   1.6113 -0.000000 0.000000 
1 1 1    0   15   39 o  123.148   1.6058  151.655   3.9808  151.655   3.9808  151.655   3.9808  123.148   1.6058  123.148   1.6058 -0.000000 0.000000 
1 1 1    0   15   40 o  109.792   1.6250  120.542   3.5946  120.542   3.5946  120.542   3.5946  109.792   1.6250  109.792   1.6250 -0.000000 0.000000 
1 1 1    0   15   41 o   55.316   1.2217   30.598   1.3665   30.598   1.3665   30.598   1.3665   55.316   1.2217   55.316   1.2217 -0.000000 0.000000 
1 1 1    0   15   42 o   75.523   1.5188   57.038   2.3172   57.038   2.3172   57.038   2.3172   75.523   1.5188   75.523   1.5188 -0.000000 0.000000 
1 1 1    0   15   43 o   54.213   1.3263   29.390   1.4557   29.390   1.4557   29.390   1.4557   54.213   1.3263   54.213   1.3263 -0.000000 0.000000 
1 1 1    0   15   44 f  119.064   1.7831  141.763   4.2778  141.763   4.2778  141.763   4.2778  119.064   1.7831  119.064   1.7831 -0.000000 0.000000 
1 1 1    0   15   45 o   93.746   1.5401   87.884   2.9113   87.884   2.9113   87.884   2.9113   93.746   1.5401   93.746   1.5401 -0.000000 0.000000 
1 1 1    0   15   46 o   18.510   3.3597   3.4262   1.3566   3.4262   1.3566   3.4262   1.3566   18.510   3.3597   18.510   3.3597 -0.000000 0.000000 
1 1 1    0   15   47 o   24.557   1.9209   6.0306   0.9803   6.0306   0.9803   6.0306   0.9803   24.557   1.9209   24.557   1.9209 -0.000000 0.000000 
1 1 1    0   15   48 o   10.810   4.4775   1.1685   1.1685   1.1685   1.1685   1.1685   1.1685   10.810   4.4775   10.810   4.4775 -0.000000 0.000000 
1 1 1    0   15   49 o   50.672   1.6252   25.677   1.6735   25.677   1.6735   25.677   1.6735   50.672   1.6252   50.672   1.6252 -0.000000 0.000000 
1 1 1    0   15   50 o   30.134   2.0652   9.0805   1.2873   9.0805   1.2873   9.0805   1.2873   30.134   2.0652   30.134   2.0652 -0.000000 0.000000 
1 1 1    0   15   51 o   33.760   2.0635   11.398   1.4358   11.398   1.4358   11.398   1.4358   33.760   2.0635   33.760   2.0635 -0.000000 0.000000 
1 1 1    0   15   52 o   92.993   2.6044   86.478   4.9116   86.478   4.9116   86.478   4.9116   92.993   2.6044   92.993   2.6044 -0.000000 0.000000 
1 1 1    0   15   53 o   2.9853   7.2599   0.0891   0.9605   0.0891   0.9605   0.0891   0.9605   2.9853   7.2599   2.9853   7.2599 -0.000000 0.000000 
1 1 1    0   15   54 o   59.148   1.7081   34.985   2.0498   34.985   2.0498   34.985   2.0498   59.148   1.7081   59.148   1.7081 -0.000000 0.000000 
1 1 1    0   15   55 o   56.581   1.7069   32.014   1.9607   32.014   1.9607   32.014   1.9607   56.581   1.7069   56.581   1.7069 -0.000000 0.000000 
1 1 1    0   15   56 o   55.521   1.5045   30.826   1.6933   30.826   1.6933   30.826   1.6933   55.521   1.5045   55.521   1.5045 -0.000000 0.000000 
1 1 1    0   15   57 o   25.331   2.6558   6.4168   1.4160   6.4168   1.4160   6.4168   1.4160   25.331   2.6558   25.331   2.6558 -0.000000 0.000000 
1 1 1    0   15   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    0 o  134.910   2.0326  182.006   5.5255  182.006   5.5255  182.006   5.5255  134.910   2.0326  134.910   2.0326 0.000000 0.000000 
1 1 1    0   16    1 o  162.568   2.2353  264.285   7.3179  264.285   7.3179  264.285   7.3179  162.568   2.2353  162.568   2.2353 -0.000000 0.000000 
1 1 1    0   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    3 o  182.072   2.4929  331.503   9.1399  331.503   9.1399  331.503   9.1399  182.072   2.4929  182.072   2.4929 -0.000000 0.000000 
1 1 1    0   16    4 o   0.0000   8.7320  -4.0402   0.7625  -4.0402   0.7625  -4.0402   0.7625   0.0000   8.7320   0.0000   8.7320 -0.000000 0.000000 
1 1 1    0   16    5 o   93.174   1.2458   86.814   2.3370   86.814   2.3370   86.814   2.3370   93.174   1.2458   93.174   1.2458 -0.000000 0.000000 
1 1 1    0   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   14 o   23.359   4.6463   5.4562   2.3865   5.4562   2.3865   5.4562   2.3865   23.359   4.6463   23.359   4.6463 -0.000000 0.000000 
1 1 1    0   16   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   16 o   8.6179   5.0263   0.7427   1.1190   0.7427   1.1190   0.7427   1.1190   8.6179   5.0263   8.6179   5.0263 -0.000000 0.000000 
1 1 1    0   16   17 o   31.437   1.8810   9.8826   1.2180   9.8826   1.2180   9.8826   1.2180   31.437   1.8810   31.437   1.8810 -0.000000 0.000000 
1 1 1    0   16   18 o   72.390   2.6794   52.404   3.9511   52.404   3.9511   52.404   3.9511   72.390   2.6794   72.390   2.6794 -0.000000 0.000000 
1 1 1    0   16   19 o   39.966   1.6745   15.973   1.3665   15.973   1.3665   15.973   1.3665   39.966   1.6745   39.966   1.6745 -0.000000 0.000000 
1 1 1    0   16   20 o   61.124   1.3936   37.362   1.7230   37.362   1.7230   37.362   1.7230   61.124   1.3936   61.124   1.3936 -0.000000 0.000000 
1 1 1    0   16   21 o   17.322   2.3049   3.0004   0.8516   3.0004   0.8516   3.0004   0.8516   17.322   2.3049   17.322   2.3049 -0.000000 0.000000 
1 1 1    0   16   22 o  134.509   1.4899  180.927   4.0303  180.927   4.0303  180.927   4.0303  134.509   1.4899  134.509   1.4899 -0.000000 0.000000 
1 1 1    0   16   23 o   16.382   2.6820   2.6836   0.9506   2.6836   0.9506   2.6836   0.9506   16.382   2.6820   16.382   2.6820 -0.000000 0.000000 
1 1 1    0   16   24 o   20.174   3.0357   4.0699   1.3170   4.0699   1.3170   4.0699   1.3170   20.174   3.0357   20.174   3.0357 -0.000000 0.000000 
1 1 1    0   16   25 o   24.698   2.4632   6.0999   1.2774   6.0999   1.2774   6.0999   1.2774   24.698   2.4632   24.698   2.4632 -0.000000 0.000000 
1 1 1    0   16   26 o  100.141   1.4578  100.282   2.9410  100.282   2.9410  100.282   2.9410  100.141   1.4578  100.141   1.4578 -0.000000 0.000000 
1 1 1    0   16   27 o   84.707   1.5408   71.753   2.6340   71.753   2.6340   71.753   2.6340   84.707   1.5408   84.707   1.5408 -0.000000 0.000000 
1 1 1    0   16   28 o  153.718   2.1082  236.291   6.5257  236.291   6.5257  236.291   6.5257  153.718   2.1082  153.718   2.1082 -0.000000 0.000000 
1 1 1    0   16   29 o  220.880   2.5851  487.882   11.487  487.882   11.487  487.882   11.487  220.880   2.5851  220.880   2.5851 -0.000000 0.000000 
1 1 1    0   16   30 o   64.329   2.3878   41.382   3.1292   41.382   3.1292   41.382   3.1292   64.329   2.3878   64.329   2.3878 -0.000000 0.000000 
1 1 1    0   16   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   32 o  143.213   6.2889  205.099   18.409  205.099   18.409  205.099   18.409  143.213   6.2889  143.213   6.2889 -0.000000 0.000000 
1 1 1    0   16   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   34 o   0.0000   8.0228  -6.5356   0.6437  -6.5356   0.6437  -6.5356   0.6437   0.0000   8.0228   0.0000   8.0228 -0.000000 0.000000 
1 1 1    0   16   35 o   85.284   1.4564   72.733   2.5053   72.733   2.5053   72.733   2.5053   85.284   1.4564   85.284   1.4564 -0.000000 0.000000 
1 1 1    0   16   36 o   92.497   1.4868   85.557   2.7727   85.557   2.7727   85.557   2.7727   92.497   1.4868   92.497   1.4868 -0.000000 0.000000 
1 1 1    0   16   37 o   64.314   1.3485   41.362   1.7527   41.362   1.7527   41.362   1.7527   64.314   1.3485   64.314   1.3485 -0.000000 0.000000 
1 1 1    0   16   38 o   58.152   1.7448   33.817   2.0597   33.817   2.0597   33.817   2.0597   58.152   1.7448   58.152   1.7448 -0.000000 0.000000 
1 1 1    0   16   39 o   48.157   1.7172   23.191   1.6834   23.191   1.6834   23.191   1.6834   48.157   1.7172   48.157   1.7172 -0.000000 0.000000 
1 1 1    0   16   40 o   43.284   1.4402   18.735   1.2675   18.735   1.2675   18.735   1.2675   43.284   1.4402   43.284   1.4402 -0.000000 0.000000 
1 1 1    0   16   41 o  110.645   1.8461  122.423   4.1194  122.423   4.1194  122.423   4.1194  110.645   1.8461  110.645   1.8461 -0.000000 0.000000 
1 1 1    0   16   42 o   53.514   1.3522   28.638   1.4656   28.638   1.4656   28.638   1.4656   53.514   1.3522   53.514   1.3522 -0.000000 0.000000 
1 1 1    0   16   43 o   14.893   4.0659   2.2181   1.3764   2.2181   1.3764   2.2181   1.3764   14.893   4.0659   14.893   4.0659 -0.000000 0.000000 
1 1 1    0   16   44 o   59.065   1.4901   34.886   1.7824   34.886   1.7824   34.886   1.7824   59.065   1.4901   59.065   1.4901 -0.000000 0.000000 
1 1 1    0   16   45 o  105.279   1.7028  110.838   3.6144  110.838   3.6144  110.838   3.6144  105.279   1.7028  105.279   1.7028 -0.000000 0.000000 
1 1 1    0   16   46 o   56.538   1.4355   31.965   1.6438   31.965   1.6438   31.965   1.6438   56.538   1.4355   56.538   1.4355 -0.000000 0.000000 
1 1 1    0   16   47 o   0.0000   8.8447  -0.2773   0.7823  -0.2773   0.7823  -0.2773   0.7823   0.0000   8.8447   0.0000   8.8447 -0.000000 0.000000 
1 1 1    0   16   48 o   52.919   1.6672   28.004   1.7923   28.004   1.7923   28.004   1.7923   52.919   1.6672   52.919   1.6672 -0.000000 0.000000 
1 1 1    0   16   49 o   8.3849   4.6278   0.7031   0.9902   0.7031   0.9902   0.7031   0.9902   8.3849   4.6278   8.3849   4.6278 -0.000000 0.000000 
1 1 1    0   16   50 o   83.684   1.8087   70.030   3.0598   70.030   3.0598   70.030   3.0598   83.684   1.8087   83.684   1.8087 -0.000000 0.000000 
1 1 1    0   16   51 o   8.5602   2.7420   0.7328   0.5446   0.7328   0.5446   0.7328   0.5446   8.5602   2.7420   8.5602   2.7420 -0.000000 0.000000 
1 1 1    0   16   52 o   63.148   1.4725   39.877   1.8815   39.877   1.8815   39.877   1.8815   63.148   1.4725   63.148   1.4725 -0.000000 0.000000 
1 1 1    0   16   53 o   6.8943   6.9659   0.4753   1.4458   0.4753   1.4458   0.4753   1.4458   6.8943   6.9659   6.8943   6.9659 -0.000000 0.000000 
1 1 1    0   16   54 o   33.775   1.8687   11.408   1.2972   11.408   1.2972   11.408   1.2972   33.775   1.8687   33.775   1.8687 -0.000000 0.000000 
1 1 1    0   16   55 o   19.551   3.9767   3.8223   1.7131   3.8223   1.7131   3.8223   1.7131   19.551   3.9767   19.551   3.9767 -0.000000 0.000000 
1 1 1    0   17    1 o   87.490   1.5927   76.546   2.8123   76.546   2.8123   76.546   2.8123   87.490   1.5927   87.490   1.5927 -0.000000 0.000000 
1 1 1    0   17    2 o   5.8871   6.4217   0.3466   1.1685   0.3466   1.1685   0.3466   1.1685   5.8871   6.4217   5.8871   6.4217 -0.000000 0.000000 
1 1 1    0   17    3 o   58.390   1.8941   34.094   2.2478   34.094   2.2478   34.094   2.2478   58.390   1.8941   58.390   1.8941 -0.000000 0.000000 
1 1 1    0   17    4 o   83.257   1.5379   69.317   2.5845   69.317   2.5845   69.317   2.5845   83.257   1.5379   83.257   1.5379 -0.000000 0.000000 
1 1 1    0   17    5 o   75.798   1.5454   57.454   2.3667   57.454   2.3667   57.454   2.3667   75.798   1.5454   75.798   1.5454 -0.000000 0.000000 
1 1 1    0   17    6 o   48.044   1.0601   23.083   1.0299   23.083   1.0299   23.083   1.0299   48.044   1.0601   48.044   1.0601 -0.000000 0.000000 
1 1 1    0   17    7 o   42.511   1.2285   18.072   1.0596   18.072   1.0596   18.072   1.0596   42.511   1.2285   42.511   1.2285 -0.000000 0.000000 
1 1 1    0   17    8 o   12.508   6.3200   1.5646   1.9805   1.5646   1.9805   1.5646   1.9805   12.508   6.3200   12.508   6.3200 -0.000000 0.000000 
1 1 1    0   17    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   11 o   76.059   1.8268   57.850   2.8123   57.850   2.8123   57.850   2.8123   76.059   1.8268   76.059   1.8268 -0.000000 0.000000 
1 1 1    0   17   12 o   75.792   1.7948   57.444   2.7529   57.444   2.7529   57.444   2.7529   75.792   1.7948   75.792   1.7948 -0.000000 0.000000 
1 1 1    0   17   13 o   17.912   2.3844   3.2084   0.9110   3.2084   0.9110   3.2084   0.9110   17.912   2.3844   17.912   2.3844 -0.000000 0.000000 
1 1 1    0   17   14 o   18.132   3.5104   3.2876   1.3962   3.2876   1.3962   3.2876   1.3962   18.132   3.5104   18.132   3.5104 -0.000000 0.000000 
1 1 1    0   17   15 o   23.210   2.2191   5.3869   1.0794   5.3869   1.0794   5.3869   1.0794   23.210   2.2191   23.210   2.2191 -0.000000 0.000000 
1 1 1    0   17   16 o  192.666   2.4210  371.202   9.3875  371.202   9.3875  371.202   9.3875  192.666   2.4210  192.666   2.4210 -0.000000 0.000000 
1 1 1    0   17   17 o   63.617   1.5911   40.471   2.0498   40.471   2.0498   40.471   2.0498   63.617   1.5911   63.617   1.5911 -0.000000 0.000000 
1 1 1    0   17   18 o   59.781   1.4241   35.738   1.7230   35.738   1.7230   35.738   1.7230   59.781   1.4241   59.781   1.4241 -0.000000 0.000000 
1 1 1    0   17   19 o   80.591   1.2195   64.950   1.9805   64.950   1.9805   64.950   1.9805   80.591   1.2195   80.591   1.2195 -0.000000 0.000000 
1 1 1    0   17   20 o   0.0000   10.718  -1.0497   1.1487  -1.0497   1.1487  -1.0497   1.1487   0.0000   10.718   0.0000   10.718 -0.000000 0.000000 
1 1 1    0   17   21 o   59.731   1.6435   35.678   1.9904   35.678   1.9904   35.678   1.9904   59.731   1.6435   59.731   1.6435 -0.000000 0.000000 
1 1 1    0   17   22 o   15.765   4.3839   2.4855   1.5745   2.4855   1.5745   2.4855   1.5745   15.765   4.3839   15.765   4.3839 -0.000000 0.000000 
1 1 1    0   17   23 o   0.0000   11.476  -2.3073   1.3170  -2.3073   1.3170  -2.3073   1.3170   0.0000   11.476   0.0000   11.476 -0.000000 0.000000 
1 1 1    0   17   24 o  153.821   2.0337  236.608   6.2979  236.608   6.2979  236.608   6.2979  153.821   2.0337  153.821   2.0337 -0.000000 0.000000 
1 1 1    0   17   25 o   74.161   1.2841   54.998   1.9211   54.998   1.9211   54.998   1.9211   74.161   1.2841   74.161   1.2841 -0.000000 0.000000 
1 1 1    0   17   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   29 o   86.905   1.4689   75.526   2.5746   75.526   2.5746   75.526   2.5746   86.905   1.4689   86.905   1.4689 -0.000000 0.000000 
1 1 1    0   17   30 o  122.139   1.7428  149.180   4.2877  149.180   4.2877  149.180   4.2877  122.139   1.7428  122.139   1.7428 -0.000000 0.000000 
1 1 1    0   17   31 o   0.0000   10.001  -2.9806   1.0001  -2.9806   1.0001  -2.9806   1.0001   0.0000   10.001   0.0000   10.001 -0.000000 0.000000 
1 1 1    0   17   32 o  105.388   1.5715  111.065   3.3371  111.065   3.3371  111.065   3.3371  105.388   1.5715  105.388   1.5715 -0.000000 0.000000 
1 1 1    0   17   33 o  112.218   1.7077  125.929   3.8619  125.929   3.8619  125.929   3.8619  112.218   1.7077  112.218   1.7077 -0.000000 0.000000 
1 1 1    0   17   34 o  188.898   2.2279  356.823   8.4666  356.823   8.4666  356.823   8.4666  188.898   2.2279  188.898   2.2279 -0.000000 0.000000 
1 1 1    0   17   35 o  112.540   1.6899  126.652   3.8322  126.652   3.8322  126.652   3.8322  112.540   1.6899  112.540   1.6899 -0.000000 0.000000 
1 1 1    0   17   36 o  105.355   1.5442  110.996   3.2777  110.996   3.2777  110.996   3.2777  105.355   1.5442  105.355   1.5442 -0.000000 0.000000 
1 1 1    0   17   37 o   68.957   1.4003   47.551   1.9508   47.551   1.9508   47.551   1.9508   68.957   1.4003   68.957   1.4003 -0.000000 0.000000 
1 1 1    0   17   38 o   44.813   1.7236   20.082   1.5745   20.082   1.5745   20.082   1.5745   44.813   1.7236   44.813   1.7236 -0.000000 0.000000 
1 1 1    0   17   39 o   0.0000   9.2818  -0.1881   0.8615  -0.1881   0.8615  -0.1881   0.8615   0.0000   9.2818   0.0000   9.2818 -0.000000 0.000000 
1 1 1    0   17   40 o   45.764   1.7933   20.944   1.6735   20.944   1.6735   20.944   1.6735   45.764   1.7933   45.764   1.7933 -0.000000 0.000000 
1 1 1    0   17   41 o   41.306   1.5299   17.062   1.2873   17.062   1.2873   17.062   1.2873   41.306   1.5299   41.306   1.5299 -0.000000 0.000000 
1 1 1    0   17   42 o   0.0000   9.7500  -0.3763   0.9506  -0.3763   0.9506  -0.3763   0.9506   0.0000   9.7500   0.0000   9.7500 -0.000000 0.000000 
1 1 1    0   17   43 o   56.599   1.3571   32.034   1.5547   32.034   1.5547   32.034   1.5547   56.599   1.3571   56.599   1.3571 -0.000000 0.000000 
1 1 1    0   17   44 o   73.071   1.7873   53.394   2.6439   53.394   2.6439   53.394   2.6439   73.071   1.7873   73.071   1.7873 -0.000000 0.000000 
1 1 1    0   17   45 o   77.618   1.6412   60.246   2.5746   60.246   2.5746   60.246   2.5746   77.618   1.6412   77.618   1.6412 -0.000000 0.000000 
1 1 1    0   17   46 o   28.391   2.6173   8.0606   1.5547   8.0606   1.5547   8.0606   1.5547   28.391   2.6173   28.391   2.6173 -0.000000 0.000000 
1 1 1    0   17   47 f   86.786   1.7062   75.318   2.9905   75.318   2.9905   75.318   2.9905   86.786   1.7062   86.786   1.7062 -0.000000 0.000000 
1 1 1    0   17   48 o   47.391   2.4245   22.459   2.3568   22.459   2.3568   22.459   2.3568   47.391   2.4245   47.391   2.4245 -0.000000 0.000000 
1 1 1    0   17   49 o   42.882   2.5127   18.389   2.2181   18.389   2.2181   18.389   2.2181   42.882   2.5127   42.882   2.5127 -0.000000 0.000000 
1 1 1    0   17   50 o   41.066   1.8281   16.864   1.5349   16.864   1.5349   16.864   1.5349   41.066   1.8281   41.066   1.8281 -0.000000 0.000000 
1 1 1    0   17   51 o   0.0000   10.718  -0.7427   1.1487  -0.7427   1.1487  -0.7427   1.1487   0.0000   10.718   0.0000   10.718 -0.000000 0.000000 
1 1 1    0   17   52 o   21.938   2.4578   4.8126   1.1388   4.8126   1.1388   4.8126   1.1388   21.938   2.4578   21.938   2.4578 -0.000000 0.000000 
1 1 1    0   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    1 o   77.177   2.9647   59.563   4.6640   59.563   4.6640   59.563   4.6640   77.177   2.9647   77.177   2.9647 -0.000000 0.000000 
1 1 1    0   18    2 o  124.161   1.8485  154.161   4.6244  154.161   4.6244  154.161   4.6244  124.161   1.8485  124.161   1.8485 -0.000000 0.000000 
1 1 1    0   18    3 o   65.692   1.5936   43.155   2.1191   43.155   2.1191   43.155   2.1191   65.692   1.5936   65.692   1.5936 -0.000000 0.000000 
1 1 1    0   18    4 o   73.577   1.3338   54.136   1.9805   54.136   1.9805   54.136   1.9805   73.577   1.3338   73.577   1.3338 -0.000000 0.000000 
1 1 1    0   18    5 o  117.961   1.3107  139.149   3.1094  139.149   3.1094  139.149   3.1094  117.961   1.3107  117.961   1.3107 -0.000000 0.000000 
1 1 1    0   18    6 o   86.242   1.5815   74.377   2.7529   74.377   2.7529   74.377   2.7529   86.242   1.5815   86.242   1.5815 -0.000000 0.000000 
1 1 1    0   18    7 o   39.854   1.8100   15.883   1.4755   15.883   1.4755   15.883   1.4755   39.854   1.8100   39.854   1.8100 -0.000000 0.000000 
1 1 1    0   18    8 o   73.328   1.5237   53.770   2.2577   53.770   2.2577   53.770   2.2577   73.328   1.5237   73.328   1.5237 -0.000000 0.000000 
1 1 1    0   18    9 o   87.173   1.5872   75.991   2.7925   75.991   2.7925   75.991   2.7925   87.173   1.5872   87.173   1.5872 -0.000000 0.000000 
1 1 1    0   18   10 o   24.597   1.9366   6.0504   0.9902   6.0504   0.9902   6.0504   0.9902   24.597   1.9366   24.597   1.9366 -0.000000 0.000000 
1 1 1    0   18   11 o  202.848   2.1077  411.475   8.5953  411.475   8.5953  411.475   8.5953  202.848   2.1077  202.848   2.1077 -0.000000 0.000000 
1 1 1    0   18   12 o   23.337   1.7583   5.4463   0.8516   5.4463   0.8516   5.4463   0.8516   23.337   1.7583   23.337   1.7583 -0.000000 0.000000 
1 1 1    0   18   13 o  169.391   1.6724  286.932   5.6939  286.932   5.6939  286.932   5.6939  169.391   1.6724  169.391   1.6724 -0.000000 0.000000 
1 1 1    0   18   14 o   30.945   1.7732   9.5756   1.1289   9.5756   1.1289   9.5756   1.1289   30.945   1.7732   30.945   1.7732 -0.000000 0.000000 
1 1 1    0   18   15 o   45.022   1.3436   20.270   1.2279   20.270   1.2279   20.270   1.2279   45.022   1.3436   45.022   1.3436 -0.000000 0.000000 
1 1 1    0   18   16 o   43.683   1.3945   19.082   1.2378   19.082   1.2378   19.082   1.2378   43.683   1.3945   43.683   1.3945 -0.000000 0.000000 
1 1 1    0   18   17 o   91.306   1.3351   83.368   2.4558   83.368   2.4558   83.368   2.4558   91.306   1.3351   91.306   1.3351 -0.000000 0.000000 
1 1 1    0   18   18 o   48.270   3.0910   23.300   3.0796   23.300   3.0796   23.300   3.0796   48.270   3.0910   48.270   3.0910 -0.000000 0.000000 
1 1 1    0   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18   22 o   72.568   3.0079   52.661   4.4561   52.661   4.4561   52.661   4.4561   72.568   3.0079   72.568   3.0079 -0.000000 0.000000 
1 1 1    0   18   23 o   96.145   1.2484   92.439   2.4162   92.439   2.4162   92.439   2.4162   96.145   1.2484   96.145   1.2484 -0.000000 0.000000 
1 1 1    0   18   24 o   67.161   1.0896   45.105   1.4755   45.105   1.4755   45.105   1.4755   67.161   1.0896   67.161   1.0896 -0.000000 0.000000 
1 1 1    0   18   25 o  123.822   1.4945  153.319   3.7233  153.319   3.7233  153.319   3.7233  123.822   1.4945  123.822   1.4945 -0.000000 0.000000 
1 1 1    0   18   26 o   50.408   1.6905   25.410   1.7329   25.410   1.7329   25.410   1.7329   50.408   1.6905   50.408   1.6905 -0.000000 0.000000 
1 1 1    0   18   27 o   86.162   1.5152   74.238   2.6340   74.238   2.6340   74.238   2.6340   86.162   1.5152   86.162   1.5152 -0.000000 0.000000 
1 1 1    0   18   28 o   10.855   4.0713   1.1784   1.0497   1.1784   1.0497   1.1784   1.0497   10.855   4.0713   10.855   4.0713 -0.000000 0.000000 
1 1 1    0   18   29 o   24.375   2.2522   5.9414   1.1487   5.9414   1.1487   5.9414   1.1487   24.375   2.2522   24.375   2.2522 -0.000000 0.000000 
1 1 1    0   18   30 o   28.978   2.3482   8.3972   1.4160   8.3972   1.4160   8.3972   1.4160   28.978   2.3482   28.978   2.3482 -0.000000 0.000000 
1 1 1    0   18   31 o   19.373   3.1660   3.7530   1.3269   3.7530   1.3269   3.7530   1.3269   19.373   3.1660   19.373   3.1660 -0.000000 0.000000 
1 1 1    0   18   32 o   37.114   1.6956   13.774   1.2873   13.774   1.2873   13.774   1.2873   37.114   1.6956   37.114   1.6956 -0.000000 0.000000 
1 1 1    0   18   33 o   70.498   1.5354   49.700   2.1884   49.700   2.1884   49.700   2.1884   70.498   1.5354   70.498   1.5354 -0.000000 0.000000 
1 1 1    0   18   34 o   0.0000   10.001  -0.3763   1.0001  -0.3763   1.0001  -0.3763   1.0001   0.0000   10.001   0.0000   10.001 -0.000000 0.000000 
1 1 1    0   18   35 o   43.376   1.8661   18.815   1.6537   18.815   1.6537   18.815   1.6537   43.376   1.8661   43.376   1.8661 -0.000000 0.000000 
1 1 1    0   18   36 o   25.700   2.7085   6.6049   1.4656   6.6049   1.4656   6.6049   1.4656   25.700   2.7085   25.700   2.7085 -0.000000 0.000000 
1 1 1    0   18   37 o   4.5602   8.4906   0.2080   1.4953   0.2080   1.4953   0.2080   1.4953   4.5602   8.4906   4.5602   8.4906 -0.000000 0.000000 
1 1 1    0   18   38 o   34.629   1.8792   11.992   1.3368   11.992   1.3368   11.992   1.3368   34.629   1.8792   34.629   1.8792 -0.000000 0.000000 
1 1 1    0   18   39 o   48.414   1.6887   23.439   1.6636   23.439   1.6636   23.439   1.6636   48.414   1.6887   48.414   1.6887 -0.000000 0.000000 
1 1 1    0   18   40 o   46.077   1.9159   21.231   1.8022   21.231   1.8022   21.231   1.8022   46.077   1.9159   46.077   1.9159 -0.000000 0.000000 
1 1 1    0   18   41 o   78.809   1.8628   62.108   2.9707   62.108   2.9707   62.108   2.9707   78.809   1.8628   78.809   1.8628 -0.000000 0.000000 
1 1 1    0   18   42 o   61.721   1.8105   38.095   2.2677   38.095   2.2677   38.095   2.2677   61.721   1.8105   61.721   1.8105 -0.000000 0.000000 
1 1 1    0   18   43 o   79.888   2.1164   63.821   3.4262   63.821   3.4262   63.821   3.4262   79.888   2.1164   79.888   2.1164 -0.000000 0.000000 
1 1 1    0   18   44 o   48.841   1.6155   23.855   1.6042   23.855   1.6042   23.855   1.6042   48.841   1.6155   48.841   1.6155 -0.000000 0.000000 
1 1 1    0   18   45 o   5.3588   8.5014   0.2872   1.6339   0.2872   1.6339   0.2872   1.6339   5.3588   8.5014   5.3588   8.5014 -0.000000 0.000000 
1 1 1    0   18   46 o   58.947   1.5585   34.748   1.8617   34.748   1.8617   34.748   1.8617   58.947   1.5585   58.947   1.5585 -0.000000 0.000000 
1 1 1    0   18   47 o   0.0000   9.5447  -1.3071   0.9110  -1.3071   0.9110  -1.3071   0.9110   0.0000   9.5447   0.0000   9.5447 -0.000000 0.000000 
1 1 1    0   18   48 o   29.216   2.3461   8.5359   1.4259   8.5359   1.4259   8.5359   1.4259   29.216   2.3461   29.216   2.3461 -0.000000 0.000000 
1 1 1    0   18   49 o   63.015   2.0945   39.709   2.6836   39.709   2.6836   39.709   2.6836   63.015   2.0945   63.015   2.0945 -0.000000 0.000000 
1 1 1    0   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    6 o   57.742   6.1855   33.341   7.5258   33.341   7.5258   33.341   7.5258   57.742   6.1855   57.742   6.1855 -0.000000 0.000000 
1 1 1    0   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19   13 o   30.167   3.9148   9.1003   2.5152   9.1003   2.5152   9.1003   2.5152   30.167   3.9148   30.167   3.9148 -0.000000 0.000000 
1 1 1    0   19   14 o  134.715   2.9448  181.481   8.0209  181.481   8.0209  181.481   8.0209  134.715   2.9448  134.715   2.9448 -0.000000 0.000000 
1 1 1    0   19   15 o   34.255   3.4800   11.734   2.5053   11.734   2.5053   11.734   2.5053   34.255   3.4800   34.255   3.4800 -0.000000 0.000000 
1 1 1    0   19   16 o   58.964   2.4433   34.767   2.9410   34.767   2.9410   34.767   2.9410   58.964   2.4433   58.964   2.4433 -0.000000 0.000000 
1 1 1    0   19   17 o   9.1744   5.5518   0.8417   1.3269   0.8417   1.3269   0.8417   1.3269   9.1744   5.5518   9.1744   5.5518 -0.000000 0.000000 
1 1 1    0   19   18 o   15.828   2.9475   2.5053   1.0199   2.5053   1.0199   2.5053   1.0199   15.828   2.9475   15.828   2.9475 -0.000000 0.000000 
1 1 1    0   19   19 o   63.927   1.2350   40.867   1.5943   40.867   1.5943   40.867   1.5943   63.927   1.2350   63.927   1.2350 -0.000000 0.000000 
1 1 1    0   19   20 o   34.815   2.4323   12.121   1.7527   12.121   1.7527   12.121   1.7527   34.815   2.4323   34.815   2.4323 -0.000000 0.000000 
1 1 1    0   19   21 o   39.278   2.1592   15.428   1.7428   15.428   1.7428   15.428   1.7428   39.278   2.1592   39.278   2.1592 -0.000000 0.000000 
1 1 1    0   19   22 f   12.106   3.1162   1.4656   0.8516   1.4656   0.8516   1.4656   0.8516   12.106   3.1162   12.106   3.1162 -0.000000 0.000000 
1 1 1    0   19   23 o   56.116   1.1009   31.490   1.2477   31.490   1.2477   31.490   1.2477   56.116   1.1009   56.116   1.1009 -0.000000 0.000000 
1 1 1    0   19   24 o   84.262   1.0743   71.000   1.8220   71.000   1.8220   71.000   1.8220   84.262   1.0743   84.262   1.0743 -0.000000 0.000000 
1 1 1    0   19   25 o   36.886   1.3705   13.606   1.0299   13.606   1.0299   13.606   1.0299   36.886   1.3705   36.886   1.3705 -0.000000 0.000000 
1 1 1    0   19   26 o   25.854   1.5976   6.6841   0.8516   6.6841   0.8516   6.6841   0.8516   25.854   1.5976   25.854   1.5976 -0.000000 0.000000 
1 1 1    0   19   27 o   12.106   3.2458   1.4656   0.8912   1.4656   0.8912   1.4656   0.8912   12.106   3.2458   12.106   3.2458 -0.000000 0.000000 
1 1 1    0   19   28 o   48.475   1.5086   23.498   1.4854   23.498   1.4854   23.498   1.4854   48.475   1.5086   48.475   1.5086 -0.000000 0.000000 
1 1 1    0   19   29 o   73.638   1.4712   54.226   2.1884   54.226   2.1884   54.226   2.1884   73.638   1.4712   73.638   1.4712 -0.000000 0.000000 
1 1 1    0   19   30 o   26.082   2.9297   6.8030   1.6141   6.8030   1.6141   6.8030   1.6141   26.082   2.9297   26.082   2.9297 -0.000000 0.000000 
1 1 1    0   19   31 o   77.535   1.4300   60.117   2.2379   60.117   2.2379   60.117   2.2379   77.535   1.4300   77.535   1.4300 -0.000000 0.000000 
1 1 1    0   19   32 o   28.755   2.2534   8.2685   1.3467   8.2685   1.3467   8.2685   1.3467   28.755   2.2534   28.755   2.2534 -0.000000 0.000000 
1 1 1    0   19   33 o   16.592   4.8666   2.7529   1.8518   2.7529   1.8518   2.7529   1.8518   16.592   4.8666   16.592   4.8666 -0.000000 0.000000 
1 1 1    0   19   34 o   51.149   1.5918   26.162   1.6537   26.162   1.6537   26.162   1.6537   51.149   1.5918   51.149   1.5918 -0.000000 0.000000 
1 1 1    0   19   35 o   0.0000   8.7886  -0.9803   0.7724  -0.9803   0.7724  -0.9803   0.7724   0.0000   8.7886   0.0000   8.7886 -0.000000 0.000000 
1 1 1    0   19   36 o   36.441   2.3942   13.279   1.8022   13.279   1.8022   13.279   1.8022   36.441   2.3942   36.441   2.3942 -0.000000 0.000000 
1 1 1    0   19   37 o   76.215   1.6389   58.088   2.5251   58.088   2.5251   58.088   2.5251   76.215   1.6389   76.215   1.6389 -0.000000 0.000000 
1 1 1    0   19   38 o   9.3349   6.2091   0.8714   1.5448   0.8714   1.5448   0.8714   1.5448   9.3349   6.2091   9.3349   6.2091 -0.000000 0.000000 
1 1 1    0   19   39 o   64.506   1.8016   41.610   2.3568   41.610   2.3568   41.610   2.3568   64.506   1.8016   64.506   1.8016 -0.000000 0.000000 
1 1 1    0   19   40 o   8.5022   4.6242   0.7229   1.0001   0.7229   1.0001   0.7229   1.0001   8.5022   4.6242   8.5022   4.6242 -0.000000 0.000000 
1 1 1    0   19   41 o   40.751   2.2696   16.606   1.9013   16.606   1.9013   16.606   1.9013   40.751   2.2696   40.751   2.2696 -0.000000 0.000000 
1 1 1    0   19   42 o   71.162   1.7526   50.641   2.5251   50.641   2.5251   50.641   2.5251   71.162   1.7526   71.162   1.7526 -0.000000 0.000000 
1 1 1    0   19   43 o   6.1343   8.6256   0.3763   1.8022   0.3763   1.8022   0.3763   1.8022   6.1343   8.6256   6.1343   8.6256 -0.000000 0.000000 
1 1 1    0   19   44 o   50.614   1.5986   25.618   1.6438   25.618   1.6438   25.618   1.6438   50.614   1.5986   50.614   1.5986 -0.000000 0.000000 
1 1 1    0   19   45 o   12.228   5.8763   1.4953   1.7824   1.4953   1.7824   1.4953   1.7824   12.228   5.8763   12.228   5.8763 -0.000000 0.000000 
1 1 1    0   20    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20   11 o   55.628   2.8889   30.945   3.2975   30.945   3.2975   30.945   3.2975   55.628   2.8889   55.628   2.8889 -0.000000 0.000000 
1 1 1    0   20   12 o   23.820   3.9002   5.6741   2.0102   5.6741   2.0102   5.6741   2.0102   23.820   3.9002   23.820   3.9002 -0.000000 0.000000 
1 1 1    0   20   13 o   0.0000   10.148  -0.6437   1.0299  -0.6437   1.0299  -0.6437   1.0299   0.0000   10.148   0.0000   10.148 -0.000000 0.000000 
1 1 1    0   20   14 o   51.439   1.4616   26.459   1.5250   26.459   1.5250   26.459   1.5250   51.439   1.4616   51.439   1.4616 -0.000000 0.000000 
1 1 1    0   20   15 o   15.703   4.7154   2.4657   1.7032   2.4657   1.7032   2.4657   1.7032   15.703   4.7154   15.703   4.7154 -0.000000 0.000000 
1 1 1    0   20   16 o   21.938   8.5394   4.8126   4.4759   4.8126   4.4759   4.8126   4.4759   21.938   8.5394   21.938   8.5394 -0.000000 0.000000 
1 1 1    0   20   17 o   24.355   4.6061   5.9315   2.4558   5.9315   2.4558   5.9315   2.4558   24.355   4.6061   24.355   4.6061 -0.000000 0.000000 
1 1 1    0   20   18 o   74.161   2.4239   54.998   3.6540   54.998   3.6540   54.998   3.6540   74.161   2.4239   74.161   2.4239 -0.000000 0.000000 
1 1 1    0   20   19 o   25.487   2.5883   6.4960   1.3863   6.4960   1.3863   6.4960   1.3863   25.487   2.5883   25.487   2.5883 -0.000000 0.000000 
1 1 1    0   20   20 o   14.793   3.5285   2.1884   1.1685   2.1884   1.1685   2.1884   1.1685   14.793   3.5285   14.793   3.5285 -0.000000 0.000000 
1 1 1    0   20   21 o   54.866   1.3725   30.103   1.5250   30.103   1.5250   30.103   1.5250   54.866   1.3725   54.866   1.3725 -0.000000 0.000000 
1 1 1    0   20   22 o   11.690   5.8872   1.3665   1.7230   1.3665   1.7230   1.3665   1.7230   11.690   5.8872   11.690   5.8872 -0.000000 0.000000 
1 1 1    0   20   23 o   23.210   4.0243   5.3869   2.0300   5.3869   2.0300   5.3869   2.0300   23.210   4.0243   23.210   4.0243 -0.000000 0.000000 
1 1 1    0   20   24 o   29.216   2.4245   8.5359   1.4755   8.5359   1.4755   8.5359   1.4755   29.216   2.4245   29.216   2.4245 -0.000000 0.000000 
1 1 1    0   20   25 o   18.537   3.6699   3.4361   1.4953   3.4361   1.4953   3.4361   1.4953   18.537   3.6699   18.537   3.6699 -0.000000 0.000000 
1 1 1    0   20   26 o   39.354   2.6061   15.487   2.1191   15.487   2.1191   15.487   2.1191   39.354   2.6061   39.354   2.6061 -0.000000 0.000000 
1 1 1    0   20   27 o   36.819   2.4720   13.556   1.8815   13.556   1.8815   13.556   1.8815   36.819   2.4720   36.819   2.4720 -0.000000 0.000000 
1 1 1    0   20   28 o   11.605   4.3479   1.3467   1.1982   1.3467   1.1982   1.3467   1.1982   11.605   4.3479   11.605   4.3479 -0.000000 0.000000 
1 1 1    0   20   29 o   0.0000   10.341  -0.0594   1.0695  -0.0594   1.0695  -0.0594   1.0695   0.0000   10.341   0.0000   10.341 -0.000000 0.000000 
1 1 1    0   20   30 f   26.101   2.7567   6.8129   1.5151   6.8129   1.5151   6.8129   1.5151   26.101   2.7567   26.101   2.7567 -0.000000 0.000000 
1 1 1    0   20   31 o   33.332   1.8218   11.111   1.2477   11.111   1.2477   11.111   1.2477   33.332   1.8218   33.332   1.8218 -0.000000 0.000000 
1 1 1    0   20   32 o   34.255   2.3748   11.734   1.6834   11.734   1.6834   11.734   1.6834   34.255   2.3748   34.255   2.3748 -0.000000 0.000000 
1 1 1    0   20   33 o   60.268   1.7571   36.322   2.1488   36.322   2.1488   36.322   2.1488   60.268   1.7571   60.268   1.7571 -0.000000 0.000000 
1 1 1    0   20   34 o   17.207   3.6902   2.9608   1.4061   2.9608   1.4061   2.9608   1.4061   17.207   3.6902   17.207   3.6902 -0.000000 0.000000 
1 1 1    0   20   35 o   45.121   2.0073   20.359   1.8518   20.359   1.8518   20.359   1.8518   45.121   2.0073   45.121   2.0073 -0.000000 0.000000 
1 1 1    0   20   36 o   16.351   2.9958   2.6736   1.0695   2.6736   1.0695   2.6736   1.0695   16.351   2.9958   16.351   2.9958 -0.000000 0.000000 
1 1 1    0   20   37 o   69.892   1.5969   48.849   2.2577   48.849   2.2577   48.849   2.2577   69.892   1.5969   69.892   1.5969 -0.000000 0.000000 
1 1 1    0   20   38 o   32.869   2.5381   10.804   1.7329   10.804   1.7329   10.804   1.7329   32.869   2.5381   32.869   2.5381 -0.000000 0.000000 
1 1 1    0   20   39 o   8.9005   5.8257   0.7922   1.3764   0.7922   1.3764   0.7922   1.3764   8.9005   5.8257   8.9005   5.8257 -0.000000 0.000000 
1 1 1    0   20   40 o   28.391   2.7925   8.0606   1.6636   8.0606   1.6636   8.0606   1.6636   28.391   2.7925   28.391   2.7925 -0.000000 0.000000 
1 1 1    0   20   41 o   0.0000   9.5447  -0.3862   0.9110  -0.3862   0.9110  -0.3862   0.9110   0.0000   9.5447   0.0000   9.5447 -0.000000 0.000000 
1 1 1    0   21    1 o   14.523   3.7446   2.1092   1.2279   2.1092   1.2279   2.1092   1.2279   14.523   3.7446   14.523   3.7446 -0.000000 0.000000 
1 1 1    0   21    2 o   50.848   1.4875   25.855   1.5349   25.855   1.5349   25.855   1.5349   50.848   1.4875   50.848   1.4875 -0.000000 0.000000 
1 1 1    0   21    3 o   51.975   1.5302   27.014   1.6141   27.014   1.6141   27.014   1.6141   51.975   1.5302   51.975   1.5302 -0.000000 0.000000 
1 1 1    0   21    4 o   31.168   2.0158   9.7143   1.2972   9.7143   1.2972   9.7143   1.2972   31.168   2.0158   31.168   2.0158 -0.000000 0.000000 
1 1 1    0   21    5 o   13.126   3.8197   1.7230   1.1487   1.7230   1.1487   1.7230   1.1487   13.126   3.8197   13.126   3.8197 -0.000000 0.000000 
1 1 1    0   21    6 o   74.825   1.5521   55.988   2.3469   55.988   2.3469   55.988   2.3469   74.825   1.5521   74.825   1.5521 -0.000000 0.000000 
1 1 1    0   21    7 o   13.425   4.9241   1.8022   1.5646   1.8022   1.5646   1.8022   1.5646   13.425   4.9241   13.425   4.9241 -0.000000 0.000000 
1 1 1    0   21    8 o   7.5785   7.0803   0.5743   1.5745   0.5743   1.5745   0.5743   1.5745   7.5785   7.0803   7.5785   7.0803 -0.000000 0.000000 
1 1 1    0   21    9 o   74.287   1.7913   55.186   2.6935   55.186   2.6935   55.186   2.6935   74.287   1.7913   74.287   1.7913 -0.000000 0.000000 
1 1 1    0   21   10 o   37.472   1.6041   14.042   1.2279   14.042   1.2279   14.042   1.2279   37.472   1.6041   37.472   1.6041 -0.000000 0.000000 
1 1 1    0   21   11 o   7.8984   5.5631   0.6239   1.1883   0.6239   1.1883   0.6239   1.1883   7.8984   5.5631   7.8984   5.5631 -0.000000 0.000000 
1 1 1    0   21   12 o   24.212   3.7397   5.8622   1.9508   5.8622   1.9508   5.8622   1.9508   24.212   3.7397   24.212   3.7397 -0.000000 0.000000 
1 1 1    0   21   13 o   71.937   1.8081   51.750   2.6340   51.750   2.6340   51.750   2.6340   71.937   1.8081   71.937   1.8081 -0.000000 0.000000 
1 1 1    0   21   14 o   32.581   2.1336   10.615   1.4358   10.615   1.4358   10.615   1.4358   32.581   2.1336   32.581   2.1336 -0.000000 0.000000 
1 1 1    0   21   15 o   72.288   2.6302   52.255   3.8718   52.255   3.8718   52.255   3.8718   72.288   2.6302   72.288   2.6302 -0.000000 0.000000 
1 1 1    0   21   16 o   8.7886   8.3897   0.7724   2.1785   0.7724   2.1785   0.7724   2.1785   8.7886   8.3897   8.7886   8.3897 -0.000000 0.000000 
1 1 1    0   21   17 o   86.951   1.5688   75.605   2.7529   75.605   2.7529   75.605   2.7529   86.951   1.5688   86.951   1.5688 -0.000000 0.000000 
1 1 1    0   21   18 o   41.795   3.3597   17.468   2.9212   17.468   2.9212   17.468   2.9212   41.795   3.3597   41.795   3.3597 -0.000000 0.000000 
1 1 1    0   21   19 o   11.433   7.7084   1.3071   2.3568   1.3071   2.3568   1.3071   2.3568   11.433   7.7084   11.433   7.7084 -0.000000 0.000000 
1 1 1    0   21   20 o   41.842   3.0043   17.507   2.6043   17.507   2.6043   17.507   2.6043   41.842   3.0043   41.842   3.0043 -0.000000 0.000000 
1 1 1    0   21   21 o   23.653   2.5048   5.5949   1.2477   5.5949   1.2477   5.5949   1.2477   23.653   2.5048   23.653   2.5048 -0.000000 0.000000 
1 1 1    0   21   22 o   26.553   2.4593   7.0505   1.3665   7.0505   1.3665   7.0505   1.3665   26.553   2.4593   26.553   2.4593 -0.000000 0.000000 
1 1 1    0   21   23 o   16.442   5.0395   2.7034   1.9112   2.7034   1.9112   2.7034   1.9112   16.442   5.0395   16.442   5.0395 -0.000000 0.000000 
1 1 1    0   21   24 o   22.866   3.9652   5.2285   1.9706   5.2285   1.9706   5.2285   1.9706   22.866   3.9652   22.866   3.9652 -0.000000 0.000000 
1 1 1    0   21   25 o   4.1029   7.2866   0.1683   1.1289   0.1683   1.1289   0.1683   1.1289   4.1029   7.2866   4.1029   7.2866 -0.000000 0.000000 
1 1 1    0   21   26 o   84.684   1.5814   71.713   2.7034   71.713   2.7034   71.713   2.7034   84.684   1.5814   84.684   1.5814 -0.000000 0.000000 
1 1 1    0   21   27 o   0.0000   12.429  -0.5644   1.5448  -0.5644   1.5448  -0.5644   1.5448   0.0000   12.429   0.0000   12.429 -0.000000 0.000000 
1 1 1    0   21   28 o   24.937   1.8198   6.2187   0.9407   6.2187   0.9407   6.2187   0.9407   24.937   1.8198   24.937   1.8198 -0.000000 0.000000 
1 1 1    0   21   29 o   10.671   4.8409   1.1388   1.2675   1.1388   1.2675   1.1388   1.2675   10.671   4.8409   10.671   4.8409 -0.000000 0.000000 
1 1 1    0   21   30 o   15.157   4.9924   2.2974   1.7626   2.2974   1.7626   2.2974   1.7626   15.157   4.9924   15.157   4.9924 -0.000000 0.000000 
1 1 1    0   21   31 o   29.114   2.2118   8.4765   1.3368   8.4765   1.3368   8.4765   1.3368   29.114   2.2118   29.114   2.2118 -0.000000 0.000000 
1 1 1    0   21   32 o   17.178   4.4868   2.9509   1.7428   2.9509   1.7428   2.9509   1.7428   17.178   4.4868   17.178   4.4868 -0.000000 0.000000 
1 1 1    0   21   33 f   20.659   3.9586   4.2679   1.7923   4.2679   1.7923   4.2679   1.7923   20.659   3.9586   20.659   3.9586 -0.000000 0.000000 
1 1 1    0   21   34 o   38.669   2.3004   14.953   1.8319   14.953   1.8319   14.953   1.8319   38.669   2.3004   38.669   2.3004 -0.000000 0.000000 
1 1 1    0   21   35 f   67.057   1.9719   44.967   2.6836   44.967   2.6836   44.967   2.6836   67.057   1.9719   67.057   1.9719 -0.000000 0.000000 
1 1 1    0   21   36 o   0.0000   21.366  -0.8615   4.5650  -0.8615   4.5650  -0.8615   4.5650   0.0000   21.366   0.0000   21.366 -0.000000 0.000000 
1 1 1    0   21   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    0 o   28.199   2.4080   7.9516   1.4160   7.9516   1.4160   7.9516   1.4160   28.199   2.4080   28.199   2.4080 0.000000 0.000000 
1 1 1    0   22    1 o   0.0000   12.228  -0.1584   1.4953  -0.1584   1.4953  -0.1584   1.4953   0.0000   12.228   0.0000   12.228 -0.000000 0.000000 
1 1 1    0   22    2 o   50.838   1.6673   25.845   1.7230   25.845   1.7230   25.845   1.7230   50.838   1.6673   50.838   1.6673 -0.000000 0.000000 
1 1 1    0   22    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    7 o   17.264   5.3619   2.9806   2.1389   2.9806   2.1389   2.9806   2.1389   17.264   5.3619   17.264   5.3619 -0.000000 0.000000 
1 1 1    0   22    8 o   29.737   2.7683   8.8428   1.7230   8.8428   1.7230   8.8428   1.7230   29.737   2.7683   29.737   2.7683 -0.000000 0.000000 
1 1 1    0   22    9 o   36.711   3.8569   13.477   2.9806   13.477   2.9806   13.477   2.9806   36.711   3.8569   36.711   3.8569 -0.000000 0.000000 
1 1 1    0   22   10 o   28.269   7.5827   7.9912   4.8621   7.9912   4.8621   7.9912   4.8621   28.269   7.5827   28.269   7.5827 -0.000000 0.000000 
1 1 1    0   22   11 o   43.875   3.5363   19.250   3.2282   19.250   3.2282   19.250   3.2282   43.875   3.5363   43.875   3.5363 -0.000000 0.000000 
1 1 1    0   22   12 o   19.322   5.9511   3.7332   2.6538   3.7332   2.6538   3.7332   2.6538   19.322   5.9511   19.322   5.9511 -0.000000 0.000000 
1 1 1    0   22   13 o   43.433   1.8200   18.864   1.6141   18.864   1.6141   18.864   1.6141   43.433   1.8200   43.433   1.8200 -0.000000 0.000000 
1 1 1    0   22   14 o   33.124   1.6908   10.972   1.1487   10.972   1.1487   10.972   1.1487   33.124   1.6908   33.124   1.6908 -0.000000 0.000000 
1 1 1    0   22   15 o   9.5447   4.3512   0.9110   1.0199   0.9110   1.0199   0.9110   1.0199   9.5447   4.3512   9.5447   4.3512 -0.000000 0.000000 
1 1 1    0   22   16 o   38.873   2.0234   15.111   1.6141   15.111   1.6141   15.111   1.6141   38.873   2.0234   38.873   2.0234 -0.000000 0.000000 
1 1 1    0   22   17 o  141.361   2.8057  199.831   8.0110  199.831   8.0110  199.831   8.0110  141.361   2.8057  141.361   2.8057 -0.000000 0.000000 
1 1 1    0   22   18 o   37.788   2.8656   14.279   2.2478   14.279   2.2478   14.279   2.2478   37.788   2.8656   37.788   2.8656 -0.000000 0.000000 
1 1 1    0   22   19 o   31.843   2.2961   10.140   1.5151   10.140   1.5151   10.140   1.5151   31.843   2.2961   31.843   2.2961 -0.000000 0.000000 
1 1 1    0   22   20 o   26.234   3.2186   6.8822   1.7923   6.8822   1.7923   6.8822   1.7923   26.234   3.2186   26.234   3.2186 -0.000000 0.000000 
1 1 1    0   22   21 o   26.272   3.4320   6.9020   1.9211   6.9020   1.9211   6.9020   1.9211   26.272   3.4320   26.272   3.4320 -0.000000 0.000000 
1 1 1    0   22   22 o   17.149   4.3090   2.9410   1.6636   2.9410   1.6636   2.9410   1.6636   17.149   4.3090   17.149   4.3090 -0.000000 0.000000 
1 1 1    0   22   23 o   7.3125   6.5120   0.5347   1.3764   0.5347   1.3764   0.5347   1.3764   7.3125   6.5120   7.3125   6.5120 -0.000000 0.000000 
1 1 1    0   22   24 o   3.5879   9.6137   0.1287   1.6141   0.1287   1.6141   0.1287   1.6141   3.5879   9.6137   3.5879   9.6137 -0.000000 0.000000 
1 1 1    0   22   25 o   19.877   5.3365   3.9511   2.4063   3.9511   2.4063   3.9511   2.4063   19.877   5.3365   19.877   5.3365 -0.000000 0.000000 
1 1 1    0   22   26 o   41.889   1.4980   17.547   1.2774   17.547   1.2774   17.547   1.2774   41.889   1.4980   41.889   1.4980 -0.000000 0.000000 
1 1 1    0   22   27 o   0.0000   8.2660  -0.3961   0.6833  -0.3961   0.6833  -0.3961   0.6833   0.0000   8.2660   0.0000   8.2660 -0.000000 0.000000 
1 1 1    0   22   28 o   23.274   2.6183   5.4166   1.2873   5.4166   1.2873   5.4166   1.2873   23.274   2.6183   23.274   2.6183 -0.000000 0.000000 
1 1 1    0   22   29 o   33.004   2.1361   10.893   1.4557   10.893   1.4557   10.893   1.4557   33.004   2.1361   33.004   2.1361 -0.000000 0.000000 
1 1 1    0   22   30 o   37.007   2.5104   13.695   1.9211   13.695   1.9211   13.695   1.9211   37.007   2.5104   37.007   2.5104 -0.000000 0.000000 
1 1 1    0   22   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    1 o   9.1203   5.8394   0.8318   1.4061   0.8318   1.4061   0.8318   1.4061   9.1203   5.8394   9.1203   5.8394 -0.000000 0.000000 
1 1 1    0   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    6 o   26.139   5.1077   6.8327   2.9311   6.8327   2.9311   6.8327   2.9311   26.139   5.1077   26.139   5.1077 -0.000000 0.000000 
1 1 1    0   23    7 o   18.933   2.6172   3.5847   1.0596   3.5847   1.0596   3.5847   1.0596   18.933   2.6172   18.933   2.6172 -0.000000 0.000000 
1 1 1    0   23    8 o   9.0111   5.4094   0.8120   1.2675   0.8120   1.2675   0.8120   1.2675   9.0111   5.4094   9.0111   5.4094 -0.000000 0.000000 
1 1 1    0   23    9 o   29.301   2.2615   8.5854   1.3764   8.5854   1.3764   8.5854   1.3764   29.301   2.2615   29.301   2.2615 -0.000000 0.000000 
1 1 1    0   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   12 o   66.665   2.2567   44.442   3.0598   44.442   3.0598   44.442   3.0598   66.665   2.2567   66.665   2.2567 -0.000000 0.000000 
1 1 1    0   23   13 o   9.6991   7.1002   0.9407   1.8815   0.9407   1.8815   0.9407   1.8815   9.6991   7.1002   9.6991   7.1002 -0.000000 0.000000 
1 1 1    0   23   14 o   0.0000   21.938  -0.5248   4.8126  -0.5248   4.8126  -0.5248   4.8126   0.0000   21.938   0.0000   21.938 -0.000000 0.000000 
1 1 1    0   23   15 o   9.2283   10.995   0.8516   3.2381   0.8516   3.2381   0.8516   3.2381   9.2283   10.995   9.2283   10.995 -0.000000 0.000000 
1 1 1    0   23   16 o   43.433   4.6733   18.864   4.2778   18.864   4.2778   18.864   4.2778   43.433   4.6733   43.433   4.6733 -0.000000 0.000000 
1 1 1    0   23   17 o   18.749   2.5702   3.5154   1.0299   3.5154   1.0299   3.5154   1.0299   18.749   2.5702   18.749   2.5702 -0.000000 0.000000 
1 1 1    0   23   18 o   51.110   2.1071   26.123   2.1983   26.123   2.1983   26.123   2.1983   51.110   2.1071   51.110   2.1071 -0.000000 0.000000 
1 1 1    0   23   19 o   40.188   2.4277   16.151   2.0102   16.151   2.0102   16.151   2.0102   40.188   2.4277   40.188   2.4277 -0.000000 0.000000 
1 1 1    0   23   20 o   0.0000   11.562  -0.5842   1.3368  -0.5842   1.3368  -0.5842   1.3368   0.0000   11.562   0.0000   11.562 -0.000000 0.000000 
1 1 1    0   23   21 o   8.4438   7.5400   0.7130   1.8418   0.7130   1.8418   0.7130   1.8418   8.4438   7.5400   8.4438   7.5400 -0.000000 0.000000 
1 1 1    0   23   22 o   49.666   2.3947   24.667   2.4360   24.667   2.4360   24.667   2.4360   49.666   2.3947   49.666   2.3947 -0.000000 0.000000 
1 1 1    0   23   23 o   34.125   3.0419   11.645   2.1686   11.645   2.1686   11.645   2.1686   34.125   3.0419   34.125   3.0419 -0.000000 0.000000 
1 1 1    0   24    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24    1 o   22.995   3.0301   5.2879   1.4854   5.2879   1.4854   5.2879   1.4854   22.995   3.0301   22.995   3.0301 -0.000000 0.000000 
1 1 1    0   24    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24    5 o   0.0000   18.241  -0.7328   3.3272  -0.7328   3.3272  -0.7328   3.3272   0.0000   18.241   0.0000   18.241 -0.000000 0.000000 
1 1 1    0   24    6 o   22.429   3.4251   5.0304   1.6537   5.0304   1.6537   5.0304   1.6537   22.429   3.4251   22.429   3.4251 -0.000000 0.000000 
1 1 1    0   24    7 o   11.036   8.6659   1.2180   2.6637   1.2180   2.6637   1.2180   2.6637   11.036   8.6659   11.036   8.6659 -0.000000 0.000000 
1 1 1    0   24    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24   11 o   46.696   3.3274   21.805   3.2183   21.805   3.2183   21.805   3.2183   46.696   3.3274   46.696   3.3274 -0.000000 0.000000 
1 1 1    1    0    1 o  122.090   1.8714  149.061   4.6046  149.061   4.6046  149.061   4.6046  122.090   1.8714  122.090   1.8714 -0.000000 0.000000 
1 1 1    1    0    2 o   51.946   0.7664   26.984   0.8021   26.984   0.8021   26.984   0.8021   51.946   0.7664   51.946   0.7664 -0.000000 0.000000 
1 1 1    1    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    4 o  181.342   2.3870  328.849   8.7141  328.849   8.7141  328.849   8.7141  181.342   2.3870  181.342   2.3870 -0.000000 0.000000 
1 1 1    1    0    5 o  137.980   1.5167  190.384   4.2085  190.384   4.2085  190.384   4.2085  137.980   1.5167  137.980   1.5167 -0.000000 0.000000 
1 1 1    1    0    6 o  144.486   1.4152  208.762   4.1095  208.762   4.1095  208.762   4.1095  144.486   1.4152  144.486   1.4152 -0.000000 0.000000 
1 1 1    1    0    7 o  230.253   2.1894  530.165   10.130  530.165   10.130  530.165   10.130  230.253   2.1894  230.253   2.1894 -0.000000 0.000000 
1 1 1    1    0    8 o  212.539   2.0102  451.728   8.5854  451.728   8.5854  451.728   8.5854  212.539   2.0102  212.539   2.0102 -0.000000 0.000000 
1 1 1    1    0    9 o  143.572   1.4378  206.128   4.1491  206.128   4.1491  206.128   4.1491  143.572   1.4378  143.572   1.4378 -0.000000 0.000000 
1 1 1    1    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   11 o  324.625   3.0181  1053.81   19.686  1053.81   19.686  1053.81   19.686  324.625   3.0181  324.625   3.0181 -0.000000 0.000000 
1 1 1    1    0   12 o  317.004   2.9940  1004.92   19.072  1004.92   19.072  1004.92   19.072  317.004   2.9940  317.004   2.9940 -0.000000 0.000000 
1 1 1    1    0   13 o   47.755   0.6590   22.805   0.6338   22.805   0.6338   22.805   0.6338   47.755   0.6590   47.755   0.6590 -0.000000 0.000000 
1 1 1    1    0   14 o  324.225   3.0445  1051.22   19.835  1051.22   19.835  1051.22   19.835  324.225   3.0445  324.225   3.0445 -0.000000 0.000000 
1 1 1    1    0   15 o  171.961   1.6962  295.706   5.8622  295.706   5.8622  295.706   5.8622  171.961   1.6962  171.961   1.6962 -0.000000 0.000000 
1 1 1    1    0   16 o   62.192   0.8068   38.679   1.0100   38.679   1.0100   38.679   1.0100   62.192   0.8068   62.192   0.8068 -0.000000 0.000000 
1 1 1    1    0   17 o  200.324   1.9505  401.295   7.8526  401.295   7.8526  401.295   7.8526  200.324   1.9505  200.324   1.9505 -0.000000 0.000000 
1 1 1    1    0   18 o  205.588   1.9893  422.664   8.2190  422.664   8.2190  422.664   8.2190  205.588   1.9893  205.588   1.9893 -0.000000 0.000000 
1 1 1    1    0   19 o  138.076   1.4092  190.651   3.9114  190.651   3.9114  190.651   3.9114  138.076   1.4092  138.076   1.4092 -0.000000 0.000000 
1 1 1    1    0   20 o  694.787   17.580  4827.29  247.372  4827.29  247.372  4827.29  247.372  694.787   17.580  694.787   17.580 -0.000000 0.000000 
1 1 1    1    0   21 o  237.491   2.2968  564.021   10.962  564.021   10.962  564.021   10.962  237.491   2.2968  237.491   2.2968 -0.000000 0.000000 
1 1 1    1    0   22 o   62.913   0.9374   39.580   1.1883   39.580   1.1883   39.580   1.1883   62.913   0.9374   62.913   0.9374 -0.000000 0.000000 
1 1 1    1    0   23 o  123.104   1.2724  151.546   3.1490  151.546   3.1490  151.546   3.1490  123.104   1.2724  123.104   1.2724 -0.000000 0.000000 
1 1 1    1    0   24 o  166.377   1.7024  276.812   5.6939  276.812   5.6939  276.812   5.6939  166.377   1.7024  166.377   1.7024 -0.000000 0.000000 
1 1 1    1    0   25 o  226.220   2.2562  511.756   10.259  511.756   10.259  511.756   10.259  226.220   2.2562  226.220   2.2562 -0.000000 0.000000 
1 1 1    1    0   26 o  353.692   3.3009  1250.98   23.459  1250.98   23.459  1250.98   23.459  353.692   3.3009  353.692   3.3009 -0.000000 0.000000 
1 1 1    1    0   27 o   75.648   1.2528   57.226   1.9112   57.226   1.9112   57.226   1.9112   75.648   1.2528   75.648   1.2528 -0.000000 0.000000 
1 1 1    1    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   29 o  352.715   3.3211  1244.08   23.538  1244.08   23.538  1244.08   23.538  352.715   3.3211  352.715   3.3211 -0.000000 0.000000 
1 1 1    1    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   31 o  185.672   3.8637  344.742   14.497  344.742   14.497  344.742   14.497  185.672   3.8637  185.672   3.8637 -0.000000 0.000000 
1 1 1    1    0   32 o  501.949   4.7048  2519.53   47.452  2519.53   47.452  2519.53   47.452  501.949   4.7048  501.949   4.7048 -0.000000 0.000000 
1 1 1    1    0   33 o   86.133   1.2271   74.189   2.1290   74.189   2.1290   74.189   2.1290   86.133   1.2271   86.133   1.2271 -0.000000 0.000000 
1 1 1    1    0   34 o  316.688   2.9784  1002.92   18.953  1002.92   18.953  1002.92   18.953  316.688   2.9784  316.688   2.9784 -0.000000 0.000000 
1 1 1    1    0   35 o  281.149   2.6799  790.450   15.141  790.450   15.141  790.450   15.141  281.149   2.6799  281.149   2.6799 -0.000000 0.000000 
1 1 1    1    0   36 o  168.679   1.7724  284.526   6.0108  284.526   6.0108  284.526   6.0108  168.679   1.7724  168.679   1.7724 -0.000000 0.000000 
1 1 1    1    0   37 o  233.261   2.3065  544.107   10.813  544.107   10.813  544.107   10.813  233.261   2.3065  233.261   2.3065 -0.000000 0.000000 
1 1 1    1    0   38 o  390.520   3.6307  1525.06   28.489  1525.06   28.489  1525.06   28.489  390.520   3.6307  390.520   3.6307 -0.000000 0.000000 
1 1 1    1    0   39 o   0.0000   9.7500  -0.3763   0.9506  -0.3763   0.9506  -0.3763   0.9506   0.0000   9.7500   0.0000   9.7500 -0.000000 0.000000 
1 1 1    1    0   40 o  288.717   2.7360  833.575   15.874  833.575   15.874  833.575   15.874  288.717   2.7360  288.717   2.7360 -0.000000 0.000000 
1 1 1    1    0   41 o  182.732   1.8869  333.909   6.9317  333.909   6.9317  333.909   6.9317  182.732   1.8869  182.732   1.8869 -0.000000 0.000000 
1 1 1    1    0   42 o  136.819   1.5151  187.195   4.1689  187.195   4.1689  187.195   4.1689  136.819   1.5151  136.819   1.5151 -0.000000 0.000000 
1 1 1    1    0   43 o  213.580   2.1314  456.164   9.1498  456.164   9.1498  456.164   9.1498  213.580   2.1314  213.580   2.1314 -0.000000 0.000000 
1 1 1    1    0   44 o  309.111   2.9222  955.493   18.151  955.493   18.151  955.493   18.151  309.111   2.9222  309.111   2.9222 -0.000000 0.000000 
1 1 1    1    0   45 o  235.935   2.3242  556.654   11.021  556.654   11.021  556.654   11.021  235.935   2.3242  235.935   2.3242 -0.000000 0.000000 
1 1 1    1    0   46 o   59.798   1.5046   35.758   1.8220   35.758   1.8220   35.758   1.8220   59.798   1.5046   59.798   1.5046 -0.000000 0.000000 
1 1 1    1    0   47 o  237.049   2.3527  561.922   11.210  561.922   11.210  561.922   11.210  237.049   2.3527  237.049   2.3527 -0.000000 0.000000 
1 1 1    1    0   48 o  116.542   1.5531  135.821   3.6441  135.821   3.6441  135.821   3.6441  116.542   1.5531  116.542   1.5531 -0.000000 0.000000 
1 1 1    1    0   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   51 o   94.724   1.6016   89.726   3.0598   89.726   3.0598   89.726   3.0598   94.724   1.6016   94.724   1.6016 -0.000000 0.000000 
1 1 1    1    0   52 o   54.749   2.1029   29.975   2.3469   29.975   2.3469   29.975   2.3469   54.749   2.1029   54.749   2.1029 -0.000000 0.000000 
1 1 1    1    0   53 o   67.131   1.6034   45.066   2.1785   45.066   2.1785   45.066   2.1785   67.131   1.6034   67.131   1.6034 -0.000000 0.000000 
1 1 1    1    0   54 o  395.371   3.7566  1563.18   29.846  1563.18   29.846  1563.18   29.846  395.371   3.7566  395.371   3.7566 -0.000000 0.000000 
1 1 1    1    0   55 o  157.359   2.0538  247.620   6.5059  247.620   6.5059  247.620   6.5059  157.359   2.0538  157.359   2.0538 -0.000000 0.000000 
1 1 1    1    0   56 f  118.560   1.8317  140.565   4.3769  140.565   4.3769  140.565   4.3769  118.560   1.8317  118.560   1.8317 -0.000000 0.000000 
1 1 1    1    0   57 o   0.0000   16.076  -9.0607   2.5845  -9.0607   2.5845  -9.0607   2.5845   0.0000   16.076   0.0000   16.076 -0.000000 0.000000 
1 1 1    1    0   58 o  154.553   3.6600  238.866   11.447  238.866   11.447  238.866   11.447  154.553   3.6600  154.553   3.6600 -0.000000 0.000000 
1 1 1    1    0   59 o  149.279   2.3562  222.844   7.0901  222.844   7.0901  222.844   7.0901  149.279   2.3562  149.279   2.3562 -0.000000 0.000000 
1 1 1    1    0   60 o   57.407   2.7213   32.955   3.1985   32.955   3.1985   32.955   3.1985   57.407   2.7213   57.407   2.7213 -0.000000 0.000000 
1 1 1    1    0   61 o   0.0000   13.860  -1.0596   1.9211  -1.0596   1.9211  -1.0596   1.9211   0.0000   13.860   0.0000   13.860 -0.000000 0.000000 
1 1 1    1    0   62 f   56.371   3.0863   31.777   3.5748   31.777   3.5748   31.777   3.5748   56.371   3.0863   56.371   3.0863 -0.000000 0.000000 
1 1 1    1    0   63 o   41.735   3.9639   17.418   3.4658   17.418   3.4658   17.418   3.4658   41.735   3.9639   41.735   3.9639 -0.000000 0.000000 
1 1 1    1    0   64 o   27.595   5.6182   7.6149   3.4163   7.6149   3.4163   7.6149   3.4163   27.595   5.6182   27.595   5.6182 -0.000000 0.000000 
1 1 1    1    0   65 o   43.762   3.7224   19.151   3.3965   19.151   3.3965   19.151   3.3965   43.762   3.7224   43.762   3.7224 -0.000000 0.000000 
1 1 1    1    0   66 o   0.0000   17.912  -0.4753   3.2084  -0.4753   3.2084  -0.4753   3.2084   0.0000   17.912   0.0000   17.912 -0.000000 0.000000 
1 1 1    1    0   67 o   84.952   2.7812   72.169   4.8027   72.169   4.8027   72.169   4.8027   84.952   2.7812   84.952   2.7812 -0.000000 0.000000 
1 1 1    1    0   68 o   19.398   8.6596   3.7629   4.1095   3.7629   4.1095   3.7629   4.1095   19.398   8.6596   19.398   8.6596 -0.000000 0.000000 
1 1 1    1    0   69 o   56.782   3.8704   32.242   4.5452   32.242   4.5452   32.242   4.5452   56.782   3.8704   56.782   3.8704 -0.000000 0.000000 
1 1 1    1    0   70 o   0.0000   23.337  -3.3767   5.4463  -3.3767   5.4463  -3.3767   5.4463   0.0000   23.337   0.0000   23.337 -0.000000 0.000000 
1 1 1    1    0   71 o   91.008   3.4911   82.824   6.4762   82.824   6.4762   82.824   6.4762   91.008   3.4911   91.008   3.4911 -0.000000 0.000000 
1 1 1    1    0   72 o   74.000   4.0127   54.760   6.0999   54.760   6.0999   54.760   6.0999   74.000   4.0127   74.000   4.0127 -0.000000 0.000000 
1 1 1    1    0   73 o   25.758   8.4977   6.6346   5.0997   6.6346   5.0997   6.6346   5.0997   25.758   8.4977   25.758   8.4977 -0.000000 0.000000 
1 1 1    1    1    0 o  128.184   1.4251  164.311   3.6738  164.311   3.6738  164.311   3.6738  128.184   1.4251  128.184   1.4251 -0.000000 0.000000 
1 1 1    1    1    1 o   93.406   0.6526   87.134   0.8651   91.181   1.8022   83.398   1.6636   95.489   0.9391   91.323   0.9063 4.166389 1.305110 
1 1 1    1    1    2 o  294.009   5.3668  864.403   22.602  852.032   44.997  876.888   45.412  291.896   7.6085  296.123   7.5711 -4.226929 10.73357 
1 1 1    1    1    3 o  105.100   0.8644  110.424   1.2913  108.907   2.5152  112.026   2.6538  104.358   1.1982  105.842   1.2463 -1.483948 1.728890 
1 1 1    1    1    4 o  195.910   1.8357  383.816   5.1194  385.560   10.190  382.055   10.289  196.357   2.5777  195.462   2.6144 0.8946686 3.671473 
1 1 1    1    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    6 o  190.089   1.6257  361.342   4.3966  362.913   8.7735  359.764   8.8131  190.503   2.2890  189.674   2.3092 0.8282776 3.251414 
1 1 1    1    1    7 o  157.134   1.2540  246.909   2.8022  246.669   5.5552  247.154   5.6543  157.057   1.7587  157.211   1.7881 -0.1543884 2.508076 
1 1 1    1    1    8 o  264.158   2.0280  697.773   7.6171  694.109   15.131  701.486   15.339  263.460   2.8561  264.856   2.8800 -1.396362 4.056090 
1 1 1    1    1    9 o  155.130   1.2589  240.655   2.7776  241.262   5.5354  240.044   5.5751  155.326   1.7718  154.934   1.7888 0.3925781 2.517768 
1 1 1    1    1   10 o  228.330   1.7796  521.352   5.7781  524.233   11.556  518.470   11.556  228.961   2.5098  227.699   2.5236 1.262024 3.559187 
1 1 1    1    1   11 o  204.915   1.6175  419.883   4.7130  422.189   9.5261  417.624   9.3281  205.472   2.3052  204.359   2.2697 1.113876 3.235002 
1 1 1    1    1   12 o  321.636   2.2788  1034.48   10.417  1040.44   20.924  1028.57   20.746  322.558   3.2273  320.714   3.2181 1.844177 4.557592 
1 1 1    1    1   13 o  459.664   3.7738  2112.89   24.674  2108.22   49.146  2117.60   49.552  459.154   5.3209  460.174   5.3529 -1.020050 7.547557 
1 1 1    1    1   14 f  212.505   1.5832  451.577   4.7828  449.341   9.5360  453.827   9.5954  211.977   2.2375  213.032   2.2403 -1.055466 3.166302 
1 1 1    1    1   15 o  231.292   1.7009  534.966   5.5924  536.582   11.160  533.344   11.210  231.642   2.3965  230.942   2.4143 0.7000122 3.401760 
1 1 1    1    1   16 o  197.349   1.4700  389.434   4.1238  392.630   8.3477  386.313   8.1497  198.149   2.0953  196.548   2.0624 1.600647 2.940049 
1 1 1    1    1   17 o  135.271   1.0620  182.859   2.0387  179.768   3.9114  186.225   4.2580  134.078   1.4508  136.464   1.5513 -2.386459 2.124004 
1 1 1    1    1   18 o  421.374   2.9372  1775.56   17.589  1779.93   35.203  1771.20   35.154  421.892   4.1516  420.857   4.1559 1.035187 5.874309 
1 1 1    1    1   19 o  313.148   2.2365  980.606   9.9540  979.170   19.785  982.061   20.033  312.917   3.1456  313.379   3.1801 -0.4616699 4.472986 
1 1 1    1    1   20 o  181.969   1.3723  331.136   3.5496  330.275   7.1792  331.978   7.0208  181.735   1.9646  182.203   1.9166 -0.4680023 2.744596 
1 1 1    1    1   21 f  167.734   1.2820  281.340   3.0569  280.793   6.0405  281.902   6.1890  167.569   1.7928  167.899   1.8331 -0.3306122 2.564028 
1 1 1    1    1   22 o  202.970   1.5014  411.966   4.3323  411.029   8.6349  412.910   8.6943  202.738   2.1185  203.202   2.1282 -0.4634857 3.002864 
1 1 1    1    1   23 o  109.345   0.9024  119.529   1.4029  117.710   2.7430  121.433   2.8717  108.494   1.2568  110.197   1.2954 -1.702545 1.804884 
1 1 1    1    1   24 o  292.189   1.9559  853.726   8.1191  851.844   16.072  855.647   16.408  291.864   2.7404  292.514   2.7914 -0.6506958 3.911728 
1 1 1    1    1   25 o  369.616   2.4433  1366.11   12.830  1372.46   25.905  1359.88   25.419  370.468   3.4799  368.765   3.4306 1.702576 4.886571 
1 1 1    1    1   26 o  450.073   2.9335  2025.64   18.757  2031.57   37.679  2019.75   37.352  450.729   4.1605  449.417   4.1366 1.312408 5.866960 
1 1 1    1    1   27 o  440.494   3.0868  1940.35   19.325  1942.33   38.629  1938.37   38.669  440.718   4.3610  440.269   4.3698 0.4496155 6.173599 
1 1 1    1    1   28 o  299.325   3.2549  896.010   13.883  907.338   27.717  884.641   27.816  301.220   4.5661  297.429   4.6399 3.791260 6.509835 
1 1 1    1    1   29 o  220.699   1.6633  487.061   5.2172  488.228   10.605  485.931   10.269  220.959   2.3870  220.438   2.3170 0.5204620 3.326585 
1 1 1    1    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   31 o  184.949   3.7528  342.231   9.9450  348.584   19.478  335.602   20.320  186.704   5.1454  183.195   5.4644 3.509628 7.505672 
1 1 1    1    1   32 o   89.987   0.8407   80.966   1.0764   80.447   2.1092   81.507   2.1983   89.692   1.1682   90.281   1.2094 -0.5887222 1.681463 
1 1 1    1    1   33 f  385.157   2.5559  1483.44   13.987  1487.26   28.143  1479.67   27.806  385.650   3.6316  384.664   3.5975 0.9859924 5.111814 
1 1 1    1    1   34 o  245.800   1.6755  604.172   5.8523  606.701   11.744  601.660   11.665  246.313   2.3726  245.288   2.3664 1.025284 3.350979 
1 1 1    1    1   35 o  282.654   1.9279  798.918   7.7434  795.846   15.398  802.025   15.576  282.108   2.7161  283.201   2.7369 -1.093048 3.855828 
1 1 1    1    1   36 o  295.931   1.9964  875.751   8.3947  874.848   16.824  876.650   16.755  295.778   2.8305  296.083   2.8160 -0.3045044 3.992721 
1 1 1    1    1   37 o  329.053   2.1990  1082.77   10.281  1079.08   20.607  1086.44   20.518  328.494   3.1217  329.612   3.0979 -1.117981 4.397947 
1 1 1    1    1   38 o   57.898   0.7907   33.522   0.6535   34.569   1.3170   32.490   1.2972   58.796   1.1095   57.000   1.1268 1.795841 1.581352 
1 1 1    1    1   39 o  127.227   0.9962  161.869   1.8022  159.795   3.5946  163.954   3.6144  126.410   1.4139  128.045   1.4037 -1.634483 1.992332 
1 1 1    1    1   40 o   84.791   0.8696   71.932   1.0494   73.723   2.0696   70.089   2.1290   85.862   1.1968   83.719   1.2620 2.143028 1.739283 
1 1 1    1    1   41 o  334.276   2.4185  1117.40   11.492  1121.47   23.013  1113.35   22.954  334.883   3.4186  333.669   3.4221 1.214569 4.837044 
1 1 1    1    1   42 o   14.276   3.4799   2.3376   0.7228   3.8619   1.4358   0.7922   1.4557   19.652   3.3651   8.9005   6.0923 10.75130 6.959889 
1 1 1    1    1   43 o  177.554   1.3883  315.222   3.5050  319.303   7.0901  311.233   6.9317  178.691   1.9730  176.418   1.9537 2.272675 2.776675 
1 1 1    1    1   44 o  102.185   1.0122  104.410   1.4729  103.104   2.9212  105.738   2.9707  101.540   1.4284  102.829   1.4345 -1.288872 2.024378 
1 1 1    1    1   45 o   67.313   0.9834   45.313   0.9457   44.521   1.8914   46.106   1.8914   66.724   1.4026   67.901   1.3787 -1.176880 1.966740 
1 1 1    1    1   46 o  130.730   1.1220  170.908   2.0869  171.668   4.1590  170.143   4.1887  131.022   1.5776  130.439   1.5959 0.5832520 2.244043 
1 1 1    1    1   47 o   24.894   2.2736   6.2170   0.8483   6.6148   1.6438   5.7929   1.7527   25.719   3.0185   24.068   3.4009 1.650808 4.547231 
1 1 1    1    1   48 o   72.314   1.1458   52.346   1.1833   54.899   2.3469   49.750   2.3865   74.094   1.5671   70.533   1.6719 3.560356 2.291561 
1 1 1    1    1   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   51 o   18.652   3.3743   3.4797   1.0019   3.0896   1.9508   3.8916   2.0597   17.577   4.8735   19.727   4.6681 -2.150137 6.748547 
1 1 1    1    1   52 o  135.232   1.2603  182.844   2.4253  185.007   4.9413  180.758   4.7631  136.017   1.8045  134.447   1.7598 1.570679 2.520536 
1 1 1    1    1   53 o  171.593   1.4059  294.446   3.4306  294.250   6.9515  294.636   6.7732  171.537   2.0144  171.650   1.9618 -0.1125336 2.811831 
1 1 1    1    1   54 o   70.169   1.3757   49.244   1.3838   50.017   2.7529   48.462   2.7826   70.723   1.9202   69.615   1.9707 1.107819 2.751463 
1 1 1    1    1   55 o  227.833   1.8609  519.072   6.0302  518.252   11.962  519.906   12.160  227.652   2.6123  228.014   2.6511 -0.3628998 3.721898 
1 1 1    1    1   56 o   43.806   1.9834   19.177   1.2647   18.904   2.4162   19.478   2.6538   43.478   2.6951   44.134   2.9106 -0.6555443 3.966745 
1 1 1    1    1   57 o   12.086   7.1413   2.3893   1.0567  -0.0792   1.8121   5.8424   2.5350   0.0000   13.462   24.171   4.7727 -24.17109 14.28260 
1 1 1    1    1   58 o  211.902   2.3687  449.024   7.1544  448.935   14.269  449.114   14.349  211.881   3.3410  211.923   3.3587 -0.4205322E-01 4.737406 
1 1 1    1    1   59 o  173.696   1.6935  301.685   4.1884  297.904   8.3081  305.529   8.4468  172.599   2.3902  174.794   2.3997 -2.194870 3.387013 
1 1 1    1    1   60 o   84.755   1.4671   71.810   1.7787   70.822   3.4658   72.852   3.6540   84.156   2.0346   85.353   2.1143 -1.197571 2.934261 
1 1 1    1    1   61 o   68.169   1.8762   46.514   1.8416   44.462   3.7233   48.522   3.6441   66.680   2.7358   69.658   2.5684 -2.977898 3.752485 
1 1 1    1    1   62 o   36.140   2.8642   13.061   1.5442   12.061   3.0301   14.101   3.1490   34.729   4.1183   37.551   3.9818 -2.822193 5.728461 
1 1 1    1    1   63 o   86.182   1.5283   74.188   1.8835   71.386   3.6243   77.219   3.9214   84.490   2.1182   87.874   2.2036 -3.383820 3.056592 
1 1 1    1    1   64 o   53.612   2.4240   28.718   1.8926   29.400   3.9610   28.093   3.6243   54.222   3.5372   53.003   3.3153 1.219040 4.847939 
1 1 1    1    1   65 o   77.882   1.9547   60.652   2.1907   62.603   4.4264   58.741   4.3373   79.122   2.7494   76.643   2.7791 2.479340 3.909333 
1 1 1    1    1   66 o   76.737   1.8987   58.845   2.0953   61.286   4.3075   56.533   4.0798   78.285   2.7045   75.188   2.6658 3.097046 3.797445 
1 1 1    1    1   67 o   67.192   2.0419   45.221   1.9684   44.056   4.1887   46.254   3.7134   66.375   3.0837   68.010   2.6773 -1.635849 4.083806 
1 1 1    1    1   68 o   2.0515   13.403  -0.0599   2.1240  -0.3169   4.5155   0.1683   4.0105   0.0000   21.250   4.1029   16.339 -4.102937 26.80521 
1 1 1    1    1   69 o   59.423   2.7244   35.225   2.3552   33.599   4.4363   37.065   5.0205   57.965   3.7081   60.881   3.9923 -2.916264 5.448746 
1 1 1    1    1   70 o   35.770   4.0266   12.775   2.1947   14.141   4.5749   11.517   4.2184   37.604   5.6574   33.936   5.7313 3.668072 8.053221 
1 1 1    1    1   71 o   24.194   6.3081   5.8823   2.5250   5.5552   5.5057   6.1593   4.6640   23.570   9.6885   24.818   8.0809 -1.248354 12.61617 
1 1 1    1    1   72 o  106.544   2.2146  113.553   3.3828  115.125   6.6346  111.917   6.9020  107.297   3.0484  105.791   3.2133 1.505669 4.429225 
1 1 1    1    1   73 o   61.216   3.6809   37.744   3.2909   41.838   6.3573   33.351   6.8228   64.682   4.7406   57.751   5.6324 6.931454 7.361884 
1 1 1    1    2    0 o  216.959   2.0782  470.711   9.0607  470.711   9.0607  470.711   9.0607  216.959   2.0782  216.959   2.0782 -0.000000 0.000000 
1 1 1    1    2    1 o   84.439   0.6350   71.237   0.7617   68.544   1.4755   74.110   1.5745   82.792   0.8863   86.087   0.9097 -3.295357 1.270064 
1 1 1    1    2    2 f  251.170   1.9380  630.778   6.9205  639.279   14.032  622.505   13.655  252.840   2.7598  249.501   2.7217 3.339294 3.876076 
1 1 1    1    2    3 o   65.407   0.5102   42.406   0.4702   47.928   1.0497   37.926   0.8516   69.230   0.7540   61.584   0.6876 7.645531 1.020423 
1 1 1    1    2    4 o  354.908   4.5943  1258.12   23.244  1319.84   48.254  1200.77   44.848  363.296   6.5816  346.521   6.4119 16.77567 9.188534 
1 1 1    1    2    5 o  240.992   2.2755  580.141   7.7597  485.881   14.794  684.117   16.319  220.427   3.3306  261.556   3.1012 -41.12924 4.550916 
1 1 1    1    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    8 o  321.818   3.2387  1034.29   14.682  1019.89   26.925  1051.57   32.292  319.357   4.1880  324.279   4.9414 -4.921692 6.477368 
1 1 1    1    2    9 o  255.584   2.4037  653.072   8.7430  643.062   17.151  663.481   17.834  253.587   3.3594  257.581   3.4389 -3.994537 4.807477 
1 1 1    1    2   10 o   88.141   0.9539   77.688   1.1982   77.318   2.3865   78.061   2.4063   87.931   1.3467   88.352   1.3514 -0.4213028 1.907873 
1 1 1    1    2   11 o  141.543   1.4403  200.343   2.9039  201.227   5.8226  199.464   5.7929  141.854   2.0377  141.232   2.0362 0.6226349 2.880653 
1 1 1    1    2   12 o  189.480   1.6757  358.824   4.5126  352.179   8.7240  365.943   9.3479  187.664   2.3101  191.296   2.4279 -3.632126 3.351331 
1 1 1    1    2   13 o  133.865   1.2239  179.198   2.3320  179.451   4.6838  178.946   4.6442  133.960   1.7370  133.771   1.7248 0.1886292 2.447834 
1 1 1    1    2   14 o  274.909   2.3375  755.750   9.1424  754.831   18.260  756.672   18.310  274.742   3.3033  275.077   3.3082 -0.3349609 4.675005 
1 1 1    1    2   15 o  125.241   1.1857  156.775   2.1122  153.784   4.0996  159.954   4.3571  124.010   1.6421  126.473   1.7110 -2.462929 2.371441 
1 1 1    1    2   16 o  277.214   2.3314  768.367   9.1924  758.970   18.121  778.042   18.656  275.494   3.2695  278.934   3.3244 -3.439972 4.662727 
1 1 1    1    2   17 o  212.766   1.8595  452.608   5.6274  447.529   11.041  457.887   11.477  211.549   2.5937  213.983   2.6651 -2.434113 3.718902 
1 1 1    1    2   18 o  247.489   1.9386  612.507   6.8227  612.781   13.695  612.236   13.596  247.544   2.7509  247.434   2.7323 0.1100464 3.877236 
1 1 1    1    2   19 o   71.464   0.7103   51.070   0.7228   52.097   1.4557   50.057   1.4358   72.178   1.0014   70.751   1.0075 1.427216 1.420570 
1 1 1    1    2   20 o  141.381   1.1878  199.884   2.3889  199.692   4.7532  200.078   4.8027  141.312   1.6719  141.449   1.6876 -0.1365814 2.375551 
1 1 1    1    2   21 o  359.592   2.7107  1293.06   13.858  1292.58   27.648  1293.54   27.786  359.525   3.8247  359.658   3.8423 -0.1335754 5.421397 
1 1 1    1    2   22 o  436.166   3.3126  1902.29   20.539  1892.50   40.531  1912.34   41.640  435.029   4.6337  437.303   4.7353 -2.274872 6.625283 
1 1 1    1    2   23 o  222.246   1.7810  493.919   5.6291  492.486   11.160  495.378   11.358  221.920   2.5003  222.571   2.5371 -0.6505127 3.562098 
1 1 1    1    2   24 o  266.485   2.0665  710.153   7.8303  704.625   15.666  715.677   15.656  265.448   2.9346  267.521   2.9102 -2.073486 4.132936 
1 1 1    1    2   25 o  377.938   2.8624  1428.29   15.380  1415.47   30.509  1441.32   31.014  376.227   4.0330  379.648   4.0629 -3.420563 5.724705 
1 1 1    1    2   26 o  473.512   4.3572  2242.13   29.368  2252.45   58.870  2231.85   58.602  474.600   6.1620  472.425   6.1621 2.174927 8.714493 
1 1 1    1    2   27 o   55.075   1.1002   30.334   0.8689   31.004   1.7428   29.668   1.7329   55.682   1.5436   54.468   1.5682 1.213646 2.200436 
1 1 1    1    2   28 o  321.754   3.3086  1034.82   15.042  1041.21   32.549  1029.32   27.964  322.678   5.0048  320.831   4.3289 1.846588 6.617212 
1 1 1    1    2   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   31 o  113.497   1.0217  128.888   1.6475  126.513   3.3866  131.137   3.2084  112.478   1.4955  114.515   1.3924 -2.037254 2.043358 
1 1 1    1    2   32 o  441.859   3.0923  1952.39   19.419  1949.65   38.748  1955.14   38.926  441.548   4.3662  442.170   4.3800 -0.6218872 6.184520 
1 1 1    1    2   33 o  756.617   5.1656  5724.68   55.540  5711.44  110.986  5737.95  111.174  755.741   7.3075  757.492   7.3031 -1.751770 10.33129 
1 1 1    1    2   34 o  186.674   1.4475  348.471   3.8420  348.644   7.6447  348.297   7.7239  186.720   2.0360  186.627   2.0580 0.9283447E-01 2.894919 
1 1 1    1    2   35 o  160.004   1.2978  256.086   2.9473  254.056   6.1098  257.977   5.6939  159.391   1.9052  160.617   1.7628 -1.225388 2.595651 
1 1 1    1    2   36 o  270.342   2.1385  730.693   8.2183  740.274   16.765  721.479   16.121  272.080   3.0636  268.604   2.9843 3.476105 4.276907 
1 1 1    1    2   37 o  128.587   1.1623  165.286   2.1238  163.568   4.0996  167.133   4.4066  127.894   1.5928  129.280   1.6932 -1.386169 2.324640 
1 1 1    1    2   38 o  300.752   2.3144  904.516   9.8974  901.782   19.765  907.258   19.825  300.297   3.2731  301.207   3.2731 -0.9103699 4.628849 
1 1 1    1    2   39 o   54.193   1.1175   29.360   0.8684   28.965   1.6933   29.777   1.7824   53.819   1.5508   54.568   1.6095 -0.7491684 2.235060 
1 1 1    1    2   40 o   77.960   0.9196   60.749   1.0217   62.167   2.0993   59.405   1.9904   78.846   1.3202   77.074   1.2806 1.771904 1.839248 
1 1 1    1    2   41 o  151.286   1.3775  228.865   2.9649  229.419   6.0306  228.330   5.8325  151.466   1.9778  151.106   1.9178 0.3600006 2.754930 
1 1 1    1    2   42 o  173.925   1.4579  302.499   3.6067  302.509   7.1495  302.489   7.2783  173.928   2.0433  173.922   2.0800 0.5691528E-02 2.915709 
1 1 1    1    2   43 o  209.884   1.7306  440.517   5.1666  438.805   10.358  442.222   10.308  209.477   2.4579  210.291   2.4369 -0.8138580 3.461164 
1 1 1    1    2   44 o   53.423   1.1586   28.534   0.8886   27.875   1.7527   29.212   1.8022   52.797   1.6346   54.048   1.6423 -1.251179 2.317101 
1 1 1    1    2   45 o  254.155   2.0505  645.947   7.4118  645.538   14.755  646.360   14.893  254.074   2.8872  254.236   2.9123 -0.1616821 4.100921 
1 1 1    1    2   46 o  141.751   1.3603  200.931   2.7454  201.643   5.5156  200.227   5.4661  142.001   1.9290  141.501   1.9185 0.4994965 2.720589 
1 1 1    1    2   47 o   54.197   1.2205   29.336   0.9411   28.915   1.7329   29.836   2.0597   53.773   1.5879   54.622   1.8539 -0.8495979 2.441004 
1 1 1    1    2   48 o  112.739   1.2709  127.036   2.0405  129.632   4.2085  124.592   3.9610  113.856   1.8334  111.621   1.7604 2.235405 2.541742 
1 1 1    1    2   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   50 f  234.802   1.9333  551.370   6.4563  543.652   12.952  559.040   12.873  233.163   2.7612  236.440   2.7068 -3.276871 3.866623 
1 1 1    1    2   51 o   44.722   1.6966   20.075   1.0966   22.092   2.1686   18.012   2.2181   47.002   2.2529   42.441   2.5373 4.561306 3.393208 
1 1 1    1    2   52 o   79.284   1.3036   62.846   1.4757   62.494   2.8420   63.227   3.0697   79.053   1.7775   79.515   1.9074 -0.4621201 2.607265 
1 1 1    1    2   53 o  166.663   1.4656  277.773   3.4757  276.396   6.9812  279.139   6.9218  166.252   2.0865  167.074   2.0588 -0.8229065 2.931218 
1 1 1    1    2   54 o  239.260   1.9962  572.450   6.7904  572.597   13.853  572.309   13.319  239.290   2.8774  239.230   2.7677 0.6001282E-01 3.992415 
1 1 1    1    2   55 o   74.953   1.4748   56.198   1.5842   57.454   3.1391   54.919   3.1985   75.798   2.0431   74.107   2.1275 1.691078 2.949664 
1 1 1    1    2   56 o   59.423   1.5552   35.393   1.3269   32.222   2.6637   38.540   2.6439   56.765   2.2997   62.081   2.0941 -5.315926 3.110311 
1 1 1    1    2   57 o   0.0000   17.745 -26.8523   2.5559 -28.6180   3.5649 -22.3794   9.0310   0.0000   18.881   0.0000   30.052 0.000000 35.49064 
1 1 1    1    2   58 o   68.040   5.3337   43.211   5.0469   63.158   14.061   32.044   7.8724   79.472   8.4026   56.608   6.5720 22.86414 10.66747 
1 1 1    1    2   59 o  162.546   1.6063  264.214   3.7183  262.533   7.4268  265.899   7.4466  162.029   2.2758  163.064   2.2676 -1.035645 3.212678 
1 1 1    1    2   60 o   44.361   2.3069   19.679   1.5001   18.933   2.9707   20.439   3.0301   43.513   3.2893   45.209   3.2355 -1.696503 4.613878 
1 1 1    1    2   61 o   91.128   1.5415   83.047   2.0102   81.853   4.0204   84.240   4.0204   90.473   2.1952   91.782   2.1646 -1.309418 3.082979 
1 1 1    1    2   62 o  100.688   1.5490  101.300   2.2212   99.836   4.2085  102.936   4.7036   99.918   2.0842  101.457   2.2922 -1.539139 3.098073 
1 1 1    1    2   63 o  136.210   1.6870  185.515   3.2687  185.908   6.8426  185.155   6.2583  136.348   2.4866  136.072   2.2805 0.2762604 3.373983 
1 1 1    1    2   64 o   35.314   3.1173   12.469   1.6496   11.002   3.1985   14.032   3.4064   33.169   4.5143   37.459   4.3001 -4.290302 6.234568 
1 1 1    1    2   65 o  107.121   1.5531  114.757   2.3762  115.353   4.6937  114.145   4.8126  107.403   2.1633  106.839   2.2290 0.5638962 3.106198 
1 1 1    1    2   66 o   35.098   3.5833   12.318   1.9040   12.299   3.6837   12.338   3.9412   35.070   4.9085   35.126   5.2219 -0.5642700E-01 7.166663 
1 1 1    1    2   67 o   99.082   1.8799   98.266   2.6660  102.856   5.2879   93.598   5.3770  101.418   2.5743   96.746   2.7401 4.672264 3.759700 
1 1 1    1    2   68 o  116.636   1.7648  136.081   2.9407  138.772   5.8226  133.336   5.9414  117.802   2.4460  115.471   2.5447 2.330505 3.529596 
1 1 1    1    2   69 o   23.814   5.1395   5.7356   1.9690   4.9710   4.1788   6.4168   3.7233   22.296   7.9529   25.331   6.5121 -3.035566 10.27895 
1 1 1    1    2   70 o   19.287   6.9802   3.9239   2.2651   6.4762   4.8918   1.7230   4.2184   25.448   8.2681   13.126   11.249 12.32195 13.96045 
1 1 1    1    2   71 o   68.615   2.4270   47.124   2.4106   48.799   4.7433   45.393   4.9017   69.856   3.3163   67.374   3.5444 2.482269 4.853947 
1 1 1    1    2   72 o   75.103   2.9217   56.381   3.1864   57.483   6.5455   55.335   6.2088   75.818   4.2002   74.387   4.0624 1.430595 5.843367 
1 1 1    1    2   73 o   68.239   4.6410   46.611   4.6887   49.146   9.3380   44.056   9.4172   70.104   6.3706   66.375   6.7507 3.729401 9.282057 
1 1 1    1    3    0 o   67.484   0.8095   45.541   1.0992   45.541   1.0992   45.541   1.0992   67.484   0.8095   67.484   0.8095 -0.000000 0.000000 
1 1 1    1    3    1 o   94.021   0.7167   88.398   0.9581   88.557   1.9211   88.240   1.9112   94.105   1.0152   93.936   1.0118 0.1685181 1.433340 
1 1 1    1    3    2 o  154.909   1.0929  239.786   2.4033  233.627   4.6442  246.392   4.9809  152.849   1.5117  156.969   1.5787 -4.119919 2.185757 
1 1 1    1    3    3 f  120.923   1.0199  146.648   1.7454  138.040   3.6243  154.646   3.3668  117.490   1.5324  124.357   1.3464 -6.866463 2.039853 
1 1 1    1    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    5 o  410.237   4.8424  1684.55   27.974  1700.62   51.403  1665.37   61.375  412.386   6.1860  408.089   7.4518 4.296600 9.684843 
1 1 1    1    3    6 o  350.625   2.7914  1229.10   13.878  1235.71   29.103  1223.07   26.529  351.527   4.1154  349.724   3.7724 1.803284 5.582850 
1 1 1    1    3    7 o  295.340   2.0819  872.223   8.7385  878.878   17.597  865.658   17.359  296.459   2.9531  294.221   2.9353 2.238037 4.163764 
1 1 1    1    3    8 o  236.824   1.7113  560.858   5.7607  564.100   11.536  557.624   11.507  237.508   2.4163  236.141   2.4239 1.367294 3.422590 
1 1 1    1    3    9 o  152.164   1.3650  231.546   2.9559  229.845   5.9216  233.241   5.9018  151.606   1.9405  152.722   1.9201 -1.116058 2.729955 
1 1 1    1    3   10 o   52.656   0.6362   27.725   0.4777   27.628   0.9407   27.826   0.9704   52.562   0.8874   52.750   0.9120 -0.1880608 1.272446 
1 1 1    1    3   11 o  197.212   1.8990  388.890   5.3318  384.302   10.546  393.581   10.784  196.036   2.6716  198.389   2.6995 -2.352417 3.797976 
1 1 1    1    3   12 o  370.290   3.4360  1371.14   18.111  1373.30   36.302  1369.00   36.144  370.580   4.8661  370.000   4.8525 0.5802917 6.872065 
1 1 1    1    3   13 o  270.141   2.5791  729.764   9.9197  730.867   19.815  728.659   19.864  270.345   3.6402  269.937   3.6547 0.4087219 5.158267 
1 1 1    1    3   14 o  270.739   2.5749  732.995   9.9239  732.946   19.676  733.045   20.023  270.730   3.6098  270.748   3.6727 -0.1831055E-01 5.149750 
1 1 1    1    3   15 o   93.145   1.0293   86.740   1.3661   85.408   2.6836   88.121   2.7826   92.417   1.4406   93.873   1.4706 -1.456474 2.058656 
1 1 1    1    3   16 o  109.951   1.2062  120.538   1.8760  116.036   3.4658  125.850   4.0897  107.720   1.5969  112.183   1.8082 -4.462555 2.412399 
1 1 1    1    3   17 o  119.222   1.2273  142.094   2.0837  145.575   4.2481  138.743   4.0897  120.655   1.7478  117.789   1.7234 2.865524 2.454576 
1 1 1    1    3   18 o  193.598   1.6859  374.788   4.6439  372.677   9.2092  376.935   9.3677  193.048   2.3707  194.148   2.3977 -1.099716 3.371793 
1 1 1    1    3   19 o  376.770   3.1335  1419.51   16.794  1411.54   33.351  1427.60   33.827  375.704   4.4126  377.836   4.4502 -2.131500 6.266963 
1 1 1    1    3   20 f  165.700   1.5043  274.342   3.5419  268.038   6.8129  281.169   7.3773  163.719   2.0676  167.681   2.1856 -3.962158 3.008594 
1 1 1    1    3   21 o  285.309   2.3928  814.004   9.7117  817.008   19.478  811.017   19.369  285.833   3.3872  284.784   3.3806 1.049896 4.785539 
1 1 1    1    3   22 o  128.561   1.2476  165.241   2.2786  166.251   4.7532  164.311   4.3769  128.939   1.8302  128.184   1.6960 0.7548370 2.495231 
1 1 1    1    3   23 o  332.064   2.7843  1102.68   13.153  1106.08   26.231  1099.26   26.380  332.578   3.9206  331.550   3.9547 1.027344 5.568694 
1 1 1    1    3   24 o  250.429   1.9714  627.130   7.0205  630.951   14.131  623.356   13.952  251.188   2.7972  249.671   2.7787 1.516434 3.942794 
1 1 1    1    3   25 o  190.807   1.7007  364.069   4.6145  363.943   9.0211  364.201   9.4469  190.773   2.3499  190.840   2.4592 -0.6745911E-01 3.401435 
1 1 1    1    3   26 o  361.332   2.7745  1305.61   14.254  1306.26   28.460  1304.96   28.559  361.422   3.9159  361.242   3.9314 0.1795044 5.548946 
1 1 1    1    3   27 o   89.195   1.7285   79.591   2.2061   80.526   4.2778   78.595   4.5551   89.736   2.3527   88.654   2.5329 1.082443 3.456965 
1 1 1    1    3   28 o  337.106   5.4488  1135.77   25.085  1132.78   42.620  1140.04   60.969  336.567   6.2731  337.645   8.9110 -1.078064 10.89759 
1 1 1    1    3   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   30 o  244.151   3.1727  597.302   10.776  605.403   19.141  586.866   24.657  246.049   3.8595  242.253   5.0367 3.796280 6.345407 
1 1 1    1    3   31 o  401.612   3.0302  1612.91   17.302  1602.04   34.510  1623.84   34.698  400.255   4.2880  402.969   4.2825 -2.713470 6.060305 
1 1 1    1    3   32 o  355.505   2.7051  1263.78   13.670  1268.27   27.747  1259.42   26.944  356.128   3.8745  354.883   3.7762 1.245117 5.410285 
1 1 1    1    3   33 o  167.827   1.4226  281.622   3.3955  284.080   6.9119  279.248   6.6742  168.547   2.0381  167.107   1.9852 1.439697 2.845154 
1 1 1    1    3   34 o  139.591   1.2264  194.845   2.4356  196.058   4.9314  193.661   4.8126  140.021   1.7500  139.162   1.7185 0.8583679 2.452721 
1 1 1    1    3   35 o  429.005   3.2870  1840.47   20.049  1841.79   39.798  1839.12   40.402  429.161   4.6119  428.850   4.6849 0.3104553 6.574040 
1 1 1    1    3   36 o  212.853   1.7020  453.048   5.1504  454.124   10.467  452.005   10.140  213.102   2.4418  212.604   2.3715 0.4977875 3.403910 
1 1 1    1    3   37 o   60.130   0.9132   36.139   0.7838   35.599   1.5151   36.718   1.6240   59.665   1.2564   60.595   1.3255 -0.9304543 1.826367 
1 1 1    1    3   38 o  249.298   1.9768  621.380   7.0058  628.426   14.289  614.603   13.745  250.684   2.8340  247.912   2.7567 2.772537 3.953633 
1 1 1    1    3   39 o   30.262   1.3910   9.1660   0.6136   8.9023   1.2576   9.4172   1.1982   29.837   2.0379   30.687   1.8938 -0.8507767 2.781999 
1 1 1    1    3   40 o  253.366   1.9932  641.943   7.1817  641.587   14.378  642.300   14.349  253.296   2.8225  253.436   2.8152 -0.1406860 3.986451 
1 1 1    1    3   41 o  149.152   1.3145  222.462   2.7900  222.774   5.5850  222.150   5.5751  149.256   1.8593  149.047   1.8586 0.2091370 2.629016 
1 1 1    1    3   42 o  241.095   1.9349  581.260   6.6342  582.044   13.368  580.489   13.170  241.256   2.7548  240.933   2.7178 0.3224182 3.869843 
1 1 1    1    3   43 o   54.629   1.0547   29.882   0.8235   28.895   1.7032   30.806   1.5943   53.754   1.5616   55.504   1.4181 -1.749229 2.109383 
1 1 1    1    3   44 o  223.825   1.8505  500.941   5.8914  495.437   11.675  506.548   11.893  222.584   2.6073  225.066   2.6267 -2.481949 3.701061 
1 1 1    1    3   45 o   8.4732   4.4629   0.7249   0.7301   0.8417   1.4358   0.6040   1.4854   9.1744   5.9171   7.7720   6.6827 1.402401 8.925878 
1 1 1    1    3   46 o   63.117   1.0879   39.836   0.9827   39.956   1.9904   39.719   1.9409   63.211   1.5553   63.023   1.5215 0.1882668 2.175701 
1 1 1    1    3   47 f  120.179   1.2235  144.434   2.0943  143.991   4.2085  144.872   4.1689  119.996   1.7410  120.363   1.7195 -0.3666687 2.446993 
1 1 1    1    3   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   50 o  148.639   1.4093  221.029   2.9803  226.646   5.9018  215.298   6.0207  150.548   1.9475  146.730   2.0375 3.817352 2.818527 
1 1 1    1    3   51 o  257.755   2.0671  664.369   7.5775  665.610   15.250  663.144   15.062  257.994   2.9387  257.516   2.9080 0.4783020 4.134280 
1 1 1    1    3   52 o  104.175   1.2398  108.524   1.8418  108.283   3.6639  108.768   3.7035  104.059   1.7458  104.292   1.7607 -0.2328873 2.479509 
1 1 1    1    3   53 o  158.861   1.4539  252.364   3.2875  250.501   6.5455  254.244   6.6049  158.272   2.0545  159.450   2.0579 -1.178101 2.907856 
1 1 1    1    3   54 o  100.855   1.3209  101.713   1.9006  101.985   3.8718  101.450   3.7332  100.988   1.8991  100.723   1.8365 0.2650986 2.641842 
1 1 1    1    3   55 o  239.029   1.9666  571.338   6.6865  566.289   13.319  576.429   13.428  237.968   2.7822  240.089   2.7803 -2.121109 3.933249 
1 1 1    1    3   56 o   88.514   1.4823   78.328   1.8736   78.853   3.9015   77.843   3.6045   88.799   2.1703   88.229   2.0196 0.5705566 2.964620 
1 1 1    1    3   57 o   99.038   2.7322   98.026   3.8976   95.835   7.5555  100.361   8.0507   97.896   3.7858  100.180   3.9406 -2.284683 5.464457 
1 1 1    1    3   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   59 o  110.978   1.5159  123.194   2.4011  120.938   4.8522  125.404   4.7532  109.972   2.1844  111.984   2.1025 -2.012100 3.031860 
1 1 1    1    3   60 o  107.172   1.4450  114.861   2.2102  114.650   4.4858  115.066   4.3571  107.075   2.0746  107.269   2.0120 -0.1940308 2.890028 
1 1 1    1    3   61 o   22.274   3.8065   5.0161   1.3294   4.0204   2.6736   6.0009   2.6439   20.051   5.8219   24.497   4.9054 -4.445772 7.613005 
1 1 1    1    3   62 o  247.766   2.2515  613.893   7.9388  612.246   16.002  615.514   15.755  247.436   3.2128  248.096   3.1551 -0.6594543 4.502924 
1 1 1    1    3   63 o  122.151   1.5104  149.222   2.6312  150.259   5.1988  148.160   5.3275  122.580   2.1025  121.721   2.1691 0.8593140 3.020846 
1 1 1    1    3   64 o   42.065   2.9013   17.698   1.8095   17.418   3.6540   17.973   3.5847   41.735   4.1693   42.394   4.0357 -0.6591454 5.802579 
1 1 1    1    3   65 o   46.844   2.7996   22.088   1.9159   19.726   3.9808   24.281   3.6936   44.414   4.2757   49.275   3.6153 -4.861946 5.599256 
1 1 1    1    3   66 o  103.791   1.6084  107.707   2.3852  108.669   4.8819  106.787   4.6640  104.244   2.3158  103.338   2.2326 0.9063721 3.216746 
1 1 1    1    3   67 o   84.193   1.9163   70.915   2.3169   69.109   4.6838   72.684   4.5848   83.132   2.7709   85.255   2.6478 -2.122955 3.832597 
1 1 1    1    3   68 o   46.930   2.8068   22.072   1.9323   22.924   3.7035   21.142   4.0402   47.879   3.7228   45.980   4.2015 1.899048 5.613520 
1 1 1    1    3   69 o   36.456   3.6016   13.349   1.9754   15.329   3.9808   11.398   3.9214   39.152   4.7906   33.760   5.3791 5.391735 7.203101 
1 1 1    1    3   70 o   44.117   3.5995   19.485   2.3680   21.944   4.8423   17.131   4.6343   46.844   4.9111   41.390   5.2637 5.454330 7.198956 
1 1 1    1    3   71 o   99.799   2.2846   99.472   3.2647   97.123   6.1791  102.104   6.9218   98.551   3.0866  101.046   3.3689 -2.495483 4.569113 
1 1 1    1    3   72 o  128.432   2.2627  164.774   4.1390  167.806   8.8527  162.112   7.7734  129.540   3.3731  127.323   3.0169 2.216698 4.525395 
1 1 1    1    3   73 o   73.665   10.302   54.265   16.240   54.265   16.240  ?   ?    73.665   10.302  ?   ?       ?      ? 
1 1 1    1    4    0 o   21.156   0.6681   4.4759   0.2872   4.4759   0.2872   4.4759   0.2872   21.156   0.6681   21.156   0.6681 -0.000000 0.000000 
1 1 1    1    4    1 o  169.491   1.1921  287.272   2.8717  288.408   5.7533  286.140   5.7335  169.826   1.6855  169.157   1.6863 0.6689606 2.384252 
1 1 1    1    4    2 o  226.922   1.5477  514.937   4.9908  512.479   9.9717  517.401   9.9915  226.380   2.1918  227.464   2.1858 -1.084396 3.095434 
1 1 1    1    4    3 o  319.575   2.1300  1021.14   9.6703  1034.93   19.617  1007.73   19.072  321.703   3.0346  317.447   2.9899 4.255951 4.260047 
1 1 1    1    4    4 o  184.121   1.2810  339.001   3.3519  340.791   6.7336  337.226   6.6742  184.605   1.8149  183.637   1.8083 0.9680634 2.561991 
1 1 1    1    4    5 o  235.045   1.6076  552.367   5.3683  544.424   10.576  560.555   10.903  233.329   2.2554  236.760   2.2914 -3.431473 3.215126 
1 1 1    1    4    6 o  175.541   1.2166  308.134   3.0350  304.440   6.0306  311.876   6.1098  174.482   1.7197  176.600   1.7214 -2.118225 2.433229 
1 1 1    1    4    7 o   79.449   0.6310   63.123   0.7130   63.692   1.4259   62.553   1.4259   79.807   0.8884   79.091   0.8964 0.7166672 1.262060 
1 1 1    1    4    8 o  259.763   1.7398  674.722   6.4208  679.295   12.992  670.254   12.695  260.633   2.4806  258.893   2.4403 1.740234 3.479680 
1 1 1    1    4    9 o  383.409   2.7881  1469.31   15.150  1454.22   28.915  1485.93   31.826  381.342   3.7726  385.477   4.1063 -4.134949 5.576192 
1 1 1    1    4   10 o   40.320   0.5971   16.230   0.3432   16.953   0.7229   15.576   0.6536   41.174   0.8687   39.467   0.8195 1.706867 1.194203 
1 1 1    1    4   11 o   38.399   0.5061   14.744   0.2769   14.774   0.5743   14.715   0.5347   38.437   0.7400   38.360   0.6908 0.7736588E-01 1.012294 
1 1 1    1    4   12 o  112.845   0.9530  127.322   1.5295  125.949   3.0103  128.741   3.1094  112.227   1.3333  113.464   1.3620 -1.237305 1.905959 
1 1 1    1    4   13 o  161.167   1.5803  259.744   3.6267  261.374   7.2783  258.126   7.2288  161.671   2.2355  160.663   2.2341 1.007645 3.160506 
1 1 1    1    4   14 o   78.939   0.8851   62.244   0.9916   63.603   2.1092   61.038   1.8716   79.752   1.3116   78.127   1.1887 1.624489 1.770111 
1 1 1    1    4   15 o  494.816   4.5130  2448.43   31.784  2449.96   63.623  2446.89   63.514  494.971   6.3857  494.661   6.3788 0.3102112 9.025916 
1 1 1    1    4   16 o  274.330   2.6095  752.553   10.192  755.633   20.518  749.513   20.250  274.888   3.7070  273.772   3.6738 1.115387 5.219059 
1 1 1    1    4   17 o  245.465   2.3193  602.446   8.1038  612.731   16.418  592.421   16.002  247.534   3.2944  243.397   3.2654 4.137009 4.638526 
1 1 1    1    4   18 o  202.560   1.9528  410.244   5.6303  406.108   11.071  414.525   11.457  201.521   2.7284  203.599   2.7945 -2.077667 3.905508 
1 1 1    1    4   19 o  120.646   1.2920  145.545   2.2192  145.159   4.3274  145.952   4.5551  120.482   1.7827  120.810   1.8707 -0.3283157 2.584098 
1 1 1    1    4   20 o  188.253   1.8405  354.393   4.9338  354.714   9.8331  354.070   9.9024  188.339   2.5926  188.168   2.6131 0.1709442 3.681061 
1 1 1    1    4   21 o  164.351   1.6247  270.113   3.8025  269.642   7.6149  270.583   7.5951  164.208   2.3025  164.494   2.2927 -0.2861938 3.249310 
1 1 1    1    4   22 o  199.860   1.9400  399.458   5.5206  393.640   11.031  405.286   11.051  198.404   2.7608  201.317   2.7262 -2.913345 3.879998 
1 1 1    1    4   23 o  142.372   1.4783  202.680   2.9967  201.841   5.8721  203.554   6.1197  142.071   2.0518  142.672   2.1288 -0.6016388 2.956624 
1 1 1    1    4   24 o  425.194   4.2177  1808.98   25.408  1826.61   48.155  1789.29   53.790  427.388   5.5970  422.999   6.3111 4.388855 8.435423 
1 1 1    1    4   25 o  343.418   3.0402  1179.06   14.770  1184.15   31.569  1174.58   27.756  344.115   4.5568  342.722   4.0258 1.392731 6.080394 
1 1 1    1    4   26 o  187.192   1.7537  350.314   4.6579  352.407   9.7935  348.416   8.8825  187.725   2.5906  186.659   2.3644 1.065933 3.507323 
1 1 1    1    4   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   29 o  296.201   3.6329  875.404   14.992  862.064   26.509  892.771   34.510  293.609   4.4801  298.793   5.7201 -5.183533 7.265761 
1 1 1    1    4   30 o  262.991   2.0824  691.625   7.7877  694.495   15.705  688.801   15.448  263.533   2.9631  262.450   2.9267 1.082520 4.164766 
1 1 1    1    4   31 o  289.869   2.2618  840.215   9.3226  844.111   18.785  836.377   18.508  290.536   3.2150  289.202   3.1823 1.334015 4.523613 
1 1 1    1    4   32 o  177.794   1.5354  316.074   3.8838  311.975   7.6843  320.263   7.8526  176.628   2.1620  178.959   2.1807 -2.330872 3.070791 
1 1 1    1    4   33 o  324.347   2.4934  1052.00   11.499  1045.90   22.924  1058.13   23.073  323.404   3.5250  325.289   3.5273 -1.885254 4.986745 
1 1 1    1    4   34 o  238.465   1.8843  568.696   6.3892  572.854   12.685  564.477   12.873  239.344   2.6354  237.587   2.6939 1.756531 3.768615 
1 1 1    1    4   35 o  306.214   2.3517  937.660   10.239  939.669   20.617  935.678   20.340  306.540   3.3446  305.889   3.3068 0.6516113 4.703303 
1 1 1    1    4   36 o  189.636   1.5246  359.618   4.1119  355.467   8.1992  363.794   8.2487  188.538   2.1620  190.734   2.1502 -2.195770 3.049234 
1 1 1    1    4   37 o  181.217   1.4802  328.326   3.8125  325.344   7.4367  331.463   7.8229  180.373   2.0498  182.061   2.1359 -1.688507 2.960384 
1 1 1    1    4   38 o  155.963   1.3599  243.143   3.0153  247.421   6.2088  239.104   5.8622  157.296   1.9614  154.630   1.8841 2.666656 2.719702 
1 1 1    1    4   39 o  329.672   2.5197  1086.77   11.810  1078.71   23.389  1094.99   23.855  328.437   3.5416  330.906   3.5851 -2.469055 5.039425 
1 1 1    1    4   40 o  267.069   2.1644  713.257   8.2213  712.597   16.369  713.924   16.517  266.945   3.0485  267.194   3.0732 -0.2484131 4.328742 
1 1 1    1    4   41 o   35.726   1.3093   12.758   0.6770   12.626   1.2972   12.903   1.4160   35.532   1.7808   35.921   1.9198 -0.3880424 2.618529 
1 1 1    1    4   42 o  176.517   1.4758  311.571   3.7058  309.787   7.3575  313.381   7.4664  176.008   2.0778  177.026   2.0964 -1.018204 2.951687 
1 1 1    1    4   43 o  187.851   1.6025  352.889   4.2827  354.328   8.5260  351.436   8.6052  188.236   2.2512  187.466   2.2812 0.7696228 3.205024 
1 1 1    1    4   44 o  175.461   1.4777  307.862   3.6886  309.094   7.3971  306.638   7.3575  175.811   2.0913  175.111   2.0884 0.6998138 2.955446 
1 1 1    1    4   45 o  210.798   1.7454  444.346   5.2327  445.677   10.586  443.043   10.348  211.111   2.4924  210.486   2.4439 0.6247864 3.490702 
1 1 1    1    4   46 o  187.820   1.6036  352.764   4.2853  355.070   8.5854  350.466   8.5557  188.433   2.2645  187.207   2.2713 1.225815 3.207294 
1 1 1    1    4   47 o  211.650   1.8168  447.955   5.4710  448.034   10.982  447.876   10.903  211.668   2.5784  211.631   2.5604 0.3744507E-01 3.633667 
1 1 1    1    4   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   49 o  196.993   1.6915  388.056   4.7407  382.975   9.4370  393.185   9.5261  195.698   2.3964  198.289   2.3877 -2.591293 3.382908 
1 1 1    1    4   50 o  311.657   2.4927  971.300   11.049  970.554   22.043  972.050   22.152  311.537   3.5179  311.777   3.5325 -0.2398987 4.985363 
1 1 1    1    4   51 o  119.724   1.2554  143.336   2.1414  143.030   4.2679  143.644   4.2976  119.595   1.7712  119.852   1.7797 -0.2564011 2.510870 
1 1 1    1    4   52 o   74.660   1.3345   55.735   1.4239   55.592   2.7430   55.889   2.9608   74.560   1.8173   74.759   1.9547 -0.1989517 2.668957 
1 1 1    1    4   53 o   18.517   3.8567   3.5947   1.1087   2.1785   2.2577   4.9611   2.1785   14.760   6.3026   22.274   4.4466 -7.513696 7.713301 
1 1 1    1    4   54 o   97.669   1.4193   95.379   1.9797   94.627   3.8817   96.162   4.0402   97.277   1.9752   98.062   2.0388 -0.7857513 2.838661 
1 1 1    1    4   55 o  137.984   1.4206  190.346   2.7916  186.621   5.4859  194.206   5.6840  136.609   1.9934  139.358   2.0246 -2.748611 2.841234 
1 1 1    1    4   56 o   69.325   2.8783   48.070   2.9034   48.710   5.7335   47.413   5.8820   69.793   3.9933   68.857   4.1464 0.9356079 5.756615 
1 1 1    1    4   57 o  103.624   2.7621  107.029   4.0923  102.678   7.5456  112.184   8.9419  101.330   3.6573  105.917   4.1402 -4.586945 5.524255 
1 1 1    1    4   58 o  189.369   1.8646  358.600   5.0272  358.170   9.9321  359.041   10.180  189.254   2.6061  189.484   2.6674 -0.2300873 3.729151 
1 1 1    1    4   59 o   97.105   1.4648   94.305   2.0324   91.409   4.0501   97.222   4.0798   95.608   2.0951   98.601   2.0476 -2.993019 2.929514 
1 1 1    1    4   60 o   69.890   1.7602   48.861   1.7701   50.433   3.5352   47.284   3.5451   71.016   2.4468   68.763   2.5311 2.252808 3.520461 
1 1 1    1    4   61 o   82.646   1.6269   68.205   1.9254   64.544   3.7035   72.169   4.0105   80.339   2.2728   84.952   2.3285 -4.612976 3.253838 
1 1 1    1    4   62 o   66.038   1.7812   43.626   1.6828   43.382   3.6144   43.838   3.1490   65.865   2.6889   66.210   2.3368 -0.3448868 3.562380 
1 1 1    1    4   63 o  161.747   1.7212  261.590   3.9556  262.325   8.2784  260.918   7.5753  161.964   2.5358  161.530   2.3281 0.4346771 3.442412 
1 1 1    1    4   64 o   98.652   1.5063   97.268   2.1218   95.420   4.1095   99.242   4.3868   97.683   2.0813   99.620   2.1779 -1.937294 3.012521 
1 1 1    1    4   65 o   75.233   1.8459   56.605   1.9978   55.820   4.0105   57.384   3.9808   74.713   2.6374   75.753   2.5834 -1.039833 3.691868 
1 1 1    1    4   66 o   78.471   1.9320   61.597   2.1740   61.999   4.1590   61.157   4.5551   78.739   2.5981   78.203   2.8601 0.5363083 3.863963 
1 1 1    1    4   67 o  123.692   1.7813  153.031   3.1455  154.577   6.1791  151.428   6.4069  124.329   2.4606  123.056   2.5763 1.272903 3.562561 
1 1 1    1    4   68 o   47.421   3.0614   22.478   2.1436   22.776   4.4462   22.201   4.1392   47.724   4.4507   47.118   4.2048 0.6055756 6.122811 
1 1 1    1    4   69 o   22.305   5.3267   4.9777   1.9628   4.8522   3.9808   5.0997   3.8718   22.028   7.6926   22.583   7.3700 -0.5549393 10.65331 
1 1 1    1    4   70 o   46.487   3.3160   21.625   2.2847   21.251   4.7333   21.973   4.4165   46.098   4.8761   46.876   4.4953 -0.7775002 6.632022 
1 1 1    1    4   71 o  116.362   2.3115  135.408   3.8570  133.296   7.7041  137.525   7.7239  115.454   3.2896  117.271   3.2482 -1.816879 4.622983 
1 1 1    1    4   72 o   77.400   2.6402   59.760   2.9419   62.197   6.3573   57.662   5.4760   78.865   3.9325   75.935   3.5240 2.929771 5.280398 
1 1 1    1    5    0 o   22.539   0.6497   5.0799   0.2971   5.0799   0.2971   5.0799   0.2971   22.539   0.6497   22.539   0.6497 -0.000000 0.000000 
1 1 1    1    5    1 o  221.521   1.5013  490.675   4.7255  484.386   9.3578  497.091   9.5459  220.088   2.1157  222.955   2.1306 -2.867615 3.002633 
1 1 1    1    5    2 o  290.679   1.9462  844.933   8.0382  840.704   16.022  849.191   16.131  289.949   2.7499  291.409   2.7547 -1.459747 3.892355 
1 1 1    1    5    3 o  137.907   0.9952  190.173   1.9507  192.552   3.9313  187.829   3.8718  138.763   1.4094  137.051   1.4054 1.712540 1.990316 
1 1 1    1    5    4 o  314.435   2.0774  988.690   9.2810  988.607   18.517  988.775   18.607  314.421   2.9310  314.448   2.9448 -0.2676392E-01 4.154873 
1 1 1    1    5    5 o   60.957   0.5312   37.169   0.4602   37.629   0.9011   36.688   0.9407   61.343   0.7302   60.571   0.7716 0.7716370 1.062329 
1 1 1    1    5    6 o  354.516   2.3262  1256.82   11.717  1257.52   23.469  1256.12   23.399  354.615   3.2937  354.418   3.2859 0.1968994 4.652493 
1 1 1    1    5    7 o  186.864   1.2967  349.176   3.4433  348.347   6.8228  350.020   6.9515  186.641   1.8189  187.088   1.8487 -0.4477844 2.593465 
1 1 1    1    5    8 o  131.475   0.9221  172.840   1.7227  174.352   3.4955  171.371   3.3965  132.042   1.3171  130.909   1.2909 1.133530 1.844228 
1 1 1    1    5    9 o  326.740   2.1475  1067.59   9.9692  1068.48   19.953  1066.71   19.924  326.876   3.0380  326.605   3.0360 0.2712097 4.294976 
1 1 1    1    5   10 o  293.958   1.9300  864.037   8.0596  855.409   15.943  872.857   16.299  292.474   2.7129  295.442   2.7457 -2.967773 3.859921 
1 1 1    1    5   11 o  297.303   2.0980  883.891   8.8650  884.592   17.805  883.195   17.656  297.421   2.9782  297.186   2.9558 0.2348328 4.196051 
1 1 1    1    5   12 o  232.426   1.6434  540.220   5.4290  540.503   10.873  539.938   10.843  232.487   2.3267  232.366   2.3216 0.1214142 3.286873 
1 1 1    1    5   13 o   45.883   0.7540   21.008   0.4939   22.350   1.0398   19.795   0.9407   47.276   1.0872   44.491   1.0449 2.784031 1.507921 
1 1 1    1    5   14 o  260.013   2.0028  676.045   7.4035  673.789   14.636  678.354   14.982  259.574   2.8040  260.452   2.8605 -0.8778381 4.005636 
1 1 1    1    5   15 o  344.803   2.5902  1188.84   12.696  1194.85   25.637  1182.94   25.152  345.667   3.6887  343.939   3.6372 1.727448 5.180358 
1 1 1    1    5   16 o  328.657   2.7244  1080.15   12.737  1079.57   25.410  1080.74   25.538  328.568   3.8442  328.746   3.8615 -0.1777649 5.448799 
1 1 1    1    5   17 o  244.027   2.0509  595.498   7.1197  593.718   14.299  597.263   14.180  243.663   2.9167  244.390   2.8841 -0.7263641 4.101894 
1 1 1    1    5   18 o  540.511   4.3830  2921.43   33.694  2905.75   66.891  2937.34   67.891  539.050   6.1692  541.972   6.2275 -2.922119 8.765913 
1 1 1    1    5   19 o  391.134   3.6132  1529.86   20.117  1532.40   40.224  1527.32   40.243  391.458   5.1044  390.809   5.1152 0.6493835 7.226370 
1 1 1    1    5   20 o  326.493   3.0081  1065.97   13.980  1060.12   27.905  1071.85   28.014  325.595   4.2574  327.391   4.2508 -1.795532 6.016178 
1 1 1    1    5   21 o  242.203   2.2823  586.422   7.8658  597.610   16.101  575.736   15.378  244.461   3.2713  239.945   3.1835 4.515717 4.564656 
1 1 1    1    5   22 o  291.190   3.1187  847.921   12.940  849.230   25.816  846.606   25.944  291.416   4.3962  290.965   4.4247 0.4505920 6.237321 
1 1 1    1    5   23 o  111.142   1.4205  123.527   2.2528  122.493   4.5056  124.562   4.5056  110.676   2.0171  111.607   2.0006 -0.9310684 2.840945 
1 1 1    1    5   24 o  287.672   4.6241  825.214   18.087  814.968   30.430  840.229   44.591  285.476   5.2809  289.867   7.5921 -4.390594 9.248124 
1 1 1    1    5   25 o  228.469   2.5098  521.984   8.1720  518.312   16.339  525.659   16.349  227.665   3.5605  229.273   3.5381 -1.608002 5.019509 
1 1 1    1    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   28 o   72.677   0.9877   52.818   1.0248   53.008   2.0696   52.631   2.0300   72.806   1.4077   72.547   1.3858 0.2588806 1.975393 
1 1 1    1    5   29 o  326.545   2.7386  1066.31   12.722  1061.13   25.390  1071.51   25.499  325.750   3.8741  327.339   3.8719 -1.589020 5.477269 
1 1 1    1    5   30 o  455.438   3.7378  2074.18   24.212  2066.65   48.027  2081.83   48.829  454.604   5.2519  456.271   5.3198 -1.666565 7.475510 
1 1 1    1    5   31 o  226.543   2.0805  512.159   6.6681  529.581   14.388  497.111   12.428  230.126   3.1052  222.960   2.7697 7.166397 4.160978 
1 1 1    1    5   32 o  107.811   1.0930  116.166   1.6770  113.442   3.2579  119.057   3.4559  106.509   1.5186  109.113   1.5723 -2.603943 2.185921 
1 1 1    1    5   33 o   57.068   0.9780   32.617   0.7964   31.341   1.6438   33.817   1.5448   55.983   1.4494   58.152   1.3134 -2.169006 1.955921 
1 1 1    1    5   34 o  170.891   1.4196  292.032   3.4509  290.329   6.8624  293.755   6.9416  170.390   2.0020  171.393   2.0132 -1.002457 2.839177 
1 1 1    1    5   35 o  232.090   1.8518  538.634   6.1120  534.057   12.140  543.276   12.309  231.097   2.6119  233.083   2.6256 -1.986115 3.703516 
1 1 1    1    5   36 o  316.742   2.4280  1003.22   10.934  1008.04   22.063  998.479   21.676  317.497   3.4556  315.987   3.4115 1.510010 4.855923 
1 1 1    1    5   37 o  213.278   1.7058  454.877   5.1740  453.996   10.348  455.758   10.348  213.072   2.4146  213.485   2.4100 -0.4132233 3.411510 
1 1 1    1    5   38 o   36.655   1.3331   13.447   0.7080   14.230   1.4160   12.665   1.4160   37.722   1.8324   35.588   1.9368 2.134182 2.666254 
1 1 1    1    5   39 o  122.505   1.1272  150.074   1.9656  150.427   3.9511  149.724   3.9114  122.649   1.6003  122.362   1.5880 0.2869492 2.254476 
1 1 1    1    5   40 o   55.270   0.9791   30.546   0.7748   30.896   1.5646   30.202   1.5349   55.584   1.3900   54.957   1.3791 0.6270714 1.958109 
1 1 1    1    5   41 o  187.442   1.5598  351.345   4.1590  353.486   8.3279  349.208   8.3081  188.012   2.2018  186.871   2.2099 1.141113 3.119564 
1 1 1    1    5   42 o  209.975   1.7587  440.896   5.2529  440.726   10.586  441.063   10.427  209.935   2.5062  210.015   2.4680 -0.8016968E-01 3.517406 
1 1 1    1    5   43 o  141.363   1.2713  199.845   2.5569  199.108   5.1790  200.563   5.0502  141.105   1.8234  141.620   1.7719 -0.5148621 2.542511 
1 1 1    1    5   44 o  202.922   1.6880  411.798   4.8714  413.732   9.6350  409.821   9.8529  203.404   2.3548  202.440   2.4191 0.9637909 3.375958 
1 1 1    1    5   45 o  120.713   1.2396  145.698   2.1310  147.080   4.3274  144.357   4.1986  121.277   1.7711  120.149   1.7347 1.127953 2.479168 
1 1 1    1    5   46 o  129.340   1.3009  167.285   2.3963  168.767   4.8126  165.816   4.7730  129.910   1.8392  128.770   1.8401 1.140762 2.601725 
1 1 1    1    5   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   48 o   67.980   1.5411   46.216   1.5051   46.759   3.0004   45.670   3.0202   68.381   2.1598   67.579   2.1988 0.8011703 3.082129 
1 1 1    1    5   49 o  168.667   1.5181  284.491   3.6441  281.793   7.2882  287.190   7.2882  167.867   2.1570  169.467   2.1369 -1.599854 3.036219 
1 1 1    1    5   50 o  301.522   2.4161  909.135   10.359  910.803   20.973  907.506   20.468  301.795   3.4550  301.248   3.3783 0.5468140 4.832162 
1 1 1    1    5   51 o  144.259   1.4782  208.096   3.0370  207.148   5.9910  209.070   6.1593  143.926   2.0664  144.592   2.1144 -0.6658478 2.956498 
1 1 1    1    5   52 f  124.794   1.3185  155.736   2.3444  156.121   4.6739  155.349   4.7036  124.949   1.8566  124.639   1.8728 0.3094559 2.637100 
1 1 1    1    5   53 o   92.330   1.3994   85.244   1.8467   84.527   3.6639   85.973   3.7233   91.939   1.9714   92.721   1.9865 -0.7829285 2.798713 
1 1 1    1    5   54 o   56.524   1.6277   31.934   1.3243   32.302   2.7727   31.599   2.5350   56.835   2.3890   56.213   2.2113 0.6219292 3.255392 
1 1 1    1    5   55 o   23.879   4.2145   5.7618   1.5844   4.6244   3.1787   6.8921   3.1589   21.504   6.4295   26.253   5.4505 -4.748287 8.428914 
1 1 1    1    5   56 o  180.242   2.3501  324.775   6.0189  323.125   11.398  326.621   12.754  179.757   3.1428  180.727   3.4948 -0.9696808 4.700124 
1 1 1    1    5   57 o  117.594   1.6483  138.245   2.7649  136.980   5.3572  139.594   5.7137  117.038   2.2667  118.150   2.3937 -1.111542 3.296647 
1 1 1    1    5   58 o  109.973   1.3571  120.943   2.1290  121.810   4.2580  120.077   4.2580  110.367   1.9125  109.579   1.9260 0.7878876 2.714197 
1 1 1    1    5   59 o   36.132   2.9076   13.057   1.5693   13.824   3.1787   12.309   3.0995   37.180   4.0537   35.084   4.1695 2.096573 5.815223 
1 1 1    1    5   60 f  167.807   1.6762  281.551   4.0035  279.634   7.8328  283.555   8.1893  167.223   2.3259  168.391   2.4143 -1.168411 3.352393 
1 1 1    1    5   61 o  147.793   1.7001  218.417   3.5816  217.635   7.0703  219.219   7.2585  147.525   2.3772  148.061   2.4312 -0.5360107 3.400256 
1 1 1    1    5   62 o  163.869   1.6800  268.545   3.9213  265.860   7.8625  271.217   7.8229  163.052   2.3935  164.687   2.3582 -1.634598 3.360036 
1 1 1    1    5   63 o  113.199   1.6715  128.152   2.7034  130.732   5.4067  125.572   5.4067  114.338   2.3404  112.059   2.3870 2.278801 3.342952 
1 1 1    1    5   64 o  111.448   1.6371  124.212   2.6068  122.621   5.2186  125.800   5.2087  110.735   2.3318  112.161   2.2984 -1.426086 3.274135 
1 1 1    1    5   65 o   4.3660   12.372   0.2486   1.9231  -0.5446   4.8918   0.7625   3.1688   0.0000   22.117   8.7320   11.095 -8.732039 24.74441 
1 1 1    1    5   66 o   69.088   2.0796   47.741   2.0744   47.017   4.1887   48.452   4.1095   68.569   2.9892   69.608   2.8918 -1.039139 4.159110 
1 1 1    1    5   67 o   25.899   4.5256   6.6462   1.8366   8.7834   4.0996   4.9116   3.3272   29.637   6.2561   22.162   6.5412 7.474743 9.051287 
1 1 1    1    5   68 o   15.843   7.5450   2.5119   2.2525   2.4756   4.7333   2.5449   4.2976   15.734   11.115   15.953   10.205 -0.2187557 15.08990 
1 1 1    1    5   69 o  109.224   1.9565  119.286   3.0580  119.849   6.2682  118.750   5.9711  109.476   2.8264  108.972   2.7062 0.5031738 3.913001 
1 1 1    1    5   70 o   17.978   7.6263   3.5715   2.3587   1.5448   4.7928   5.5354   4.6442   12.429   12.746   23.528   8.3781 -11.09863 15.25260 
1 1 1    1    5   71 o   33.708   4.4669   11.509   2.2917   14.566   4.6640   8.5557   4.5056   38.166   5.6866   29.250   6.8903 8.915915 8.933815 
1 1 1    1    5   72 o   3.9804   29.692   0.1584   11.180   0.1584   11.180  ?   ?    3.9804   29.692  ?   ?       ?      ? 
1 1 1    1    6    0 o   48.801   0.6751   23.815   0.6635   23.815   0.6635   23.815   0.6635   48.801   0.6751   48.801   0.6751 -0.000000 0.000000 
1 1 1    1    6    1 o  304.908   2.0234  929.690   8.7661  927.370   17.517  932.014   17.547  304.527   2.8627  305.289   2.8604 -0.7615967 4.046871 
1 1 1    1    6    2 o  336.355   2.1970  1131.34   10.499  1128.21   20.953  1134.49   21.043  335.888   3.1048  336.822   3.1093 -0.9332886 4.394043 
1 1 1    1    6    3 o  134.251   0.9536  180.229   1.8195  179.105   3.6243  181.363   3.6540  133.830   1.3473  134.671   1.3499 -0.8408813 1.907174 
1 1 1    1    6    4 o  232.579   1.5567  540.931   5.1443  542.018   10.269  539.839   10.308  232.813   2.1950  232.344   2.2079 0.4683380 3.113321 
1 1 1    1    6    5 o  113.852   0.8199  129.621   1.3269  129.979   2.6637  129.266   2.6439  114.008   1.1623  113.695   1.1568 0.3131104 1.639889 
1 1 1    1    6    6 o  112.015   0.8178  125.473   1.3021  125.325   2.5944  125.622   2.6142  111.949   1.1528  112.081   1.1602 -0.1326065 1.635577 
1 1 1    1    6    7 o  288.851   1.9302  834.343   7.9217  835.872   15.933  832.832   15.755  289.115   2.7425  288.588   2.7168 0.5262146 3.860352 
1 1 1    1    6    8 o  293.434   1.9423  861.032   8.0976  860.608   16.141  861.460   16.250  293.361   2.7383  293.506   2.7553 -0.1451111 3.884543 
1 1 1    1    6    9 o  179.098   1.2562  320.872   3.1952  315.332   6.4960  326.235   6.2880  177.576   1.8197  180.620   1.7324 -3.043747 2.512488 
1 1 1    1    6   10 o   69.070   0.8626   44.965   0.8050   32.292   1.2873   66.118   2.1488   56.826   1.1216   81.313   1.3108 -24.48737 1.725140 
1 1 1    1    6   11 o  228.527   1.5210  522.235   4.9386  524.134   9.9420  520.362   9.8133  228.940   2.1611  228.114   2.1409 0.8254700 3.042026 
1 1 1    1    6   12 o  609.464   4.7222  3712.45   40.754  3676.93   77.179  3752.18   86.349  606.377   6.3309  612.550   7.0082 -6.173340 9.444354 
1 1 1    1    6   13 o  121.536   0.9326  147.685   1.6113  144.922   3.1787  150.526   3.2678  120.383   1.3131  122.689   1.3246 -2.305801 1.865120 
1 1 1    1    6   14 o  415.258   2.8702  1724.35   16.937  1731.76   34.084  1717.04   33.668  416.145   4.0753  414.371   4.0428 1.772980 5.740413 
1 1 1    1    6   15 o  199.357   1.5483  397.423   4.3891  394.512   8.7339  400.364   8.8230  198.623   2.1866  200.091   2.1927 -1.467789 3.096651 
1 1 1    1    6   16 o  165.497   1.3283  273.846   3.1261  279.089   6.3375  268.741   6.1692  167.060   1.8861  163.933   1.8709 3.126358 2.656681 
1 1 1    1    6   17 o  103.171   0.8820  106.435   1.2946  105.272   2.5647  107.619   2.6142  102.602   1.2423  103.740   1.2524 -1.137367 1.764070 
1 1 1    1    6   18 o  285.061   2.1592  812.599   8.7511  811.908   17.567  813.284   17.438  284.940   3.0661  285.181   3.0412 -0.2414246 4.318492 
1 1 1    1    6   19 o  163.107   1.4219  266.037   3.3000  266.900   6.6049  265.177   6.5950  163.371   2.0091  162.842   2.0125 0.5281830 2.843718 
1 1 1    1    6   20 o   44.602   0.7473   19.942   0.4745   18.993   0.9902   20.815   0.9110   43.581   1.1217   45.623   0.9877 -2.042557 1.494567 
1 1 1    1    6   21 o  382.236   9.9229  1461.04   76.843  1461.04   76.843  ?   ?   382.236   9.9229  ?   ?       ?      ? 
1 1 1    1    6   22 o  485.978   5.6194  2362.99   38.462  2375.62   70.654  2347.91   84.418  487.403   7.1949  484.552   8.6340 2.850647 11.23887 
1 1 1    1    6   23 o  113.380   2.1411  128.687   3.3845  129.553   5.9711  127.553   7.8130  113.821   2.5935  112.939   3.4075 0.8821182 4.282224 
1 1 1    1    6   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6   25 o   38.784   2.9871   15.042   2.4063   15.042   2.4063  ?   ?    38.784   2.9871  ?   ?       ?      ? 
1 1 1    1    6   26 o  311.330   2.8863  969.256   12.791  967.366   25.499  971.158   25.667  311.025   4.0725  311.634   4.0913 -0.6091003 5.772662 
1 1 1    1    6   27 o  701.219   6.3025  4917.07   62.898  4910.17  125.691  4923.99  125.899  700.726   8.9120  701.711   8.9142 -0.9856567 12.60504 
1 1 1    1    6   28 o  381.131   3.5024  1452.55   18.999  1459.03   38.352  1446.20   37.649  381.973   4.9877  380.289   4.9182 1.683594 7.004726 
1 1 1    1    6   29 o  543.206   4.9018  2950.72   37.896  2944.37   75.625  2957.10   75.961  542.621   6.9243  543.792   6.9401 -1.171265 9.803627 
1 1 1    1    6   30 o   46.508   1.2240   21.641   0.8191   22.072   1.6042   21.191   1.6735   46.981   1.6773   46.034   1.7832 0.9474945 2.448071 
1 1 1    1    6   31 o  257.618   2.4375  663.624   8.9375  667.075   18.141  660.273   17.616  258.278   3.4884  256.958   3.4053 1.320374 4.874940 
1 1 1    1    6   32 o   47.408   1.0104   22.557   0.6831   19.161   1.3467   26.053   1.3863   43.773   1.5122   51.042   1.3404 -7.268909 2.020744 
1 1 1    1    6   33 o   52.080   1.0347   27.133   0.7724   26.132   1.5448   28.133   1.5448   51.120   1.4892   53.040   1.4368 -1.920395 2.069333 
1 1 1    1    6   34 o   63.477   0.9280   40.292   0.8417   40.402   1.6933   40.184   1.6735   63.562   1.3183   63.391   1.3065 0.1716042 1.856076 
1 1 1    1    6   35 o  175.573   1.6058  308.252   4.0129  306.004   7.9912  310.520   8.0606  174.930   2.2694  176.216   2.2725 -1.285934 3.211597 
1 1 1    1    6   36 o  103.568   1.1222  107.263   1.6562  107.302   3.3074  107.223   3.3173  103.587   1.5843  103.549   1.5896 0.3824615E-01 2.244312 
1 1 1    1    6   37 o  120.792   1.1347  145.932   1.9505  147.457   3.8520  144.367   3.9511  121.432   1.5759  120.153   1.6331 1.278870 2.269429 
1 1 1    1    6   38 o  194.856   1.5935  379.683   4.4164  376.876   8.8032  382.510   8.8627  194.133   2.2542  195.579   2.2528 -1.445801 3.186939 
1 1 1    1    6   39 o   84.085   0.9605   70.695   1.1505   70.337   2.2478   71.070   2.3568   83.867   1.3296   84.303   1.3864 -0.4357376 1.920914 
1 1 1    1    6   40 o  137.159   1.2100  188.119   2.3615  188.770   4.7730  187.482   4.6739  137.393   1.7261  136.924   1.6963 0.4692841 2.420079 
1 1 1    1    6   41 o  191.503   1.5860  366.752   4.3196  364.795   8.7141  368.676   8.5656  190.996   2.2678  192.010   2.2177 -1.013504 3.171904 
1 1 1    1    6   42 o  136.218   1.2500  185.541   2.4234  183.878   4.8027  187.235   4.8918  135.602   1.7595  136.834   1.7760 -1.232193 2.499953 
1 1 1    1    6   43 o  168.241   1.4499  283.034   3.4704  285.199   7.0109  280.911   6.8723  168.878   2.0631  167.604   2.0378 1.274277 2.899818 
1 1 1    1    6   44 o  301.110   2.3670  906.630   10.133  909.754   20.557  903.594   19.983  301.621   3.3888  300.599   3.3057 1.022766 4.734077 
1 1 1    1    6   45 o  168.403   1.5276  283.595   3.6614  281.258   7.3080  285.942   7.3377  167.708   2.1648  169.098   2.1559 -1.390656 3.055219 
1 1 1    1    6   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6   47 o  190.928   1.6702  364.533   4.5377  365.329   9.1201  363.745   9.0310  191.136   2.3711  190.721   2.3531 0.4149170 3.340493 
1 1 1    1    6   48 o   74.032   1.1605   54.825   1.2279   52.899   2.4558   56.751   2.4558   72.731   1.6691   75.333   1.6127 -2.601593 2.320932 
1 1 1    1    6   49 o  115.164   1.2986  132.580   2.1294  130.959   4.1293  134.306   4.3967  114.437   1.7902  115.891   1.8816 -1.453156 2.597161 
1 1 1    1    6   50 o  209.076   1.8373  437.112   5.4658  434.438   10.853  439.825   11.011  208.432   2.5874  209.720   2.6090 -1.288269 3.674503 
1 1 1    1    6   51 o  325.241   2.6287  1057.81   12.160  1060.44   24.419  1055.20   24.221  325.644   3.7281  324.839   3.7071 0.8052979 5.257434 
1 1 1    1    6   52 o  148.678   1.4606  221.063   3.0916  222.042   6.1098  220.061   6.2583  149.011   2.0362  148.345   2.0946 0.6660309 2.921211 
1 1 1    1    6   53 o   72.213   1.4266   52.183   1.4738   51.205   3.0499   53.097   2.8519   71.558   2.1003   72.867   1.9313 -1.309578 2.853265 
1 1 1    1    6   54 o  101.011   1.4597  101.963   2.1052  105.976   4.3274   98.163   4.0996  102.944   2.0808   99.077   2.0477 3.867409 2.919379 
1 1 1    1    6   55 o  224.498   3.1035  501.662   9.8493  532.096   21.835  476.652   17.943  230.672   4.6853  218.324   4.0713 12.34834 6.207069 
1 1 1    1    6   56 o   59.158   2.1001   35.047   1.7946   36.084   3.4559   33.926   3.7332   60.070   2.8108   58.246   3.1211 1.824539 4.200222 
1 1 1    1    6   57 o  163.944   1.5792  268.782   3.6862  266.672   7.3773  270.890   7.3674  163.301   2.2434  164.587   2.2231 -1.286545 3.158338 
1 1 1    1    6   58 f   28.030   3.2227   7.8542   1.3805   7.7239   2.6935   7.9912   2.8321   27.792   4.4840   28.269   4.6300 -0.4769211 6.445449 
1 1 1    1    6   59 o   81.678   1.4353   66.712   1.6783   66.703   3.3272   66.722   3.3866   81.672   2.0122   81.684   2.0473 -0.1213074E-01 2.870611 
1 1 1    1    6   60 o   61.726   1.8833   38.118   1.6779   37.352   3.4163   38.857   3.2975   61.116   2.7338   62.335   2.5911 -1.219234 3.766636 
1 1 1    1    6   61 o  122.893   1.5320  151.013   2.6858  152.883   5.4265  149.180   5.3176  123.646   2.1752  122.139   2.1578 1.506805 3.063947 
1 1 1    1    6   62 o   24.741   4.0232   6.1192   1.5650   6.9812   3.2480   5.3176   3.0202   26.422   5.5611   23.060   5.8154 3.362049 8.046432 
1 1 1    1    6   63 o  162.602   1.7058  264.399   3.9502  264.711   7.7833  264.077   8.0209  162.699   2.3746  162.505   2.4495 0.1948700 3.411528 
1 1 1    1    6   64 o  149.458   1.8363  223.350   3.9108  224.359   8.0507  222.398   7.6050  149.786   2.6637  149.130   2.5284 0.6559296 3.672593 
1 1 1    1    6   65 o  113.172   1.6955  128.133   2.7391  130.078   5.3572  126.097   5.6048  114.052   2.3249  112.293   2.4685 1.758713 3.390932 
1 1 1    1    6   66 o  116.947   1.7669  136.758   2.9532  139.287   5.9513  134.267   5.8622  118.020   2.4950  115.873   2.5026 2.146492 3.533778 
1 1 1    1    6   67 o   26.867   4.5482   7.2135   1.9264   7.1297   3.6342   7.3080   4.0996   26.702   6.1068   27.033   6.7418 -0.3317089 9.096474 
1 1 1    1    6   68 o  106.739   1.8782  113.964   2.8683  115.422   5.6345  112.452   5.8424  107.435   2.5910  106.043   2.7199 1.391579 3.756466 
1 1 1    1    6   69 f   44.424   3.5571   19.688   2.3438   19.092   4.3373   20.389   5.0997   43.694   4.7094   45.154   5.3322 -1.460030 7.114116 
1 1 1    1    6   70 o   23.746   5.9580   5.6319   2.3440   5.7533   5.0205   5.5255   4.3967   23.986   8.8375   23.506   7.9931 0.4795589 11.91595 
1 1 1    1    6   71 o   65.865   4.9805   43.568   4.8620   48.888   9.6846   38.203   9.7638   69.920   6.6127   61.809   7.4494 8.111115 9.961042 
1 1 1    1    7    0 o  453.694   4.1444  2058.38   37.778  2058.38   37.778  2058.38   37.778  453.694   4.1444  453.694   4.1444 -0.000000 0.000000 
1 1 1    1    7    1 o   95.831   0.8008   91.832   1.0917   93.003   2.1983   90.676   2.1686   96.438   1.1331   95.224   1.1320 1.214149 1.601649 
1 1 1    1    7    2 o  428.854   2.7780  1839.13   16.925  1849.65   33.985  1828.69   33.718  430.076   3.9331  427.632   3.9244 2.444122 5.556053 
1 1 1    1    7    3 o  361.782   2.3403  1308.77   12.028  1294.36   23.835  1323.45   24.281  359.773   3.2974  363.792   3.3220 -4.019470 4.680662 
1 1 1    1    7    4 o  375.930   2.4497  1413.23   13.084  1410.66   26.123  1415.82   26.212  375.587   3.4616  376.273   3.4671 -0.6861877 4.899331 
1 1 1    1    7    5 o  115.742   0.8321  133.956   1.3689  134.960   2.7628  132.969   2.7133  116.172   1.1831  115.312   1.1705 0.8598328 1.664271 
1 1 1    1    7    6 o  290.735   1.9118  845.269   7.8972  845.378   15.804  845.160   15.784  290.754   2.7052  290.716   2.7022 0.3744507E-01 3.823615 
1 1 1    1    7    7 o  291.900   1.9322  852.058   8.0135  852.587   16.012  851.528   16.042  291.991   2.7291  291.809   2.7359 0.1815186 3.864350 
1 1 1    1    7    8 o  178.085   1.1975  317.137   3.0298  316.382   6.0009  317.907   6.1197  177.871   1.6789  178.299   1.7079 -0.4281616 2.394971 
1 1 1    1    7    9 o  539.970   3.4545  2915.67   26.499  2914.75   52.958  2916.59   53.037  539.885   4.8825  540.055   4.8882 -0.1705322 6.908951 
1 1 1    1    7   10 o  415.137   2.6768  1723.33   15.786  1714.27   31.351  1732.54   31.797  414.037   3.7689  416.237   3.8022 -2.200500 5.353578 
1 1 1    1    7   11 o  425.813   2.7517  1813.17   16.646  1812.28   33.282  1814.06   33.302  425.709   3.8912  425.918   3.8916 -0.2092896 5.503313 
1 1 1    1    7   12 o  176.109   1.1960  310.138   2.9928  310.896   6.0306  309.391   5.9414  176.322   1.7019  175.895   1.6809 0.4273376 2.392024 
1 1 1    1    7   13 o  291.832   1.9231  851.659   7.9737  852.092   16.022  851.231   15.874  291.906   2.7316  291.759   2.7078 0.1476135 3.846251 
1 1 1    1    7   14 o  125.382   0.8904  157.143   1.5857  160.132   3.2579  154.309   3.0896  126.543   1.2808  124.221   1.2374 2.321945 1.780892 
1 1 1    1    7   15 o  430.380   2.9549  1852.26   18.071  1854.85   36.342  1849.70   35.946  430.680   4.1987  430.081   4.1588 0.5982056 5.909710 
1 1 1    1    7   16 o  274.430   2.5658  753.114   10.024  754.940   20.082  751.295   20.013  274.762   3.6305  274.098   3.6267 0.6639404 5.131573 
1 1 1    1    7   17 o  150.450   1.2332  226.335   2.6384  227.617   5.3572  225.092   5.1988  150.870   1.7651  150.031   1.7227 0.8391876 2.466424 
1 1 1    1    7   18 o  272.526   4.3495  742.655   16.318  742.393   28.133  743.017   38.857  272.469   5.1146  272.583   7.0367 -0.1144409 8.699089 
1 1 1    1    7   19 o  134.203   3.9270  180.105   10.695  180.105   10.695  ?   ?   134.203   3.9270  ?   ?       ?      ? 
1 1 1    1    7   20 o  342.400   3.1407  1172.33   15.306  1181.66   30.826  1163.13   30.400  343.753   4.4549  341.046   4.4282 2.706940 6.281312 
1 1 1    1    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   23 o  293.950   4.7943  866.873   19.309  847.517   46.185  880.779   33.183  291.121   7.8270  296.779   5.5388 -5.657776 9.588568 
1 1 1    1    7   24 o  408.996   3.0751  1672.79   17.881  1676.64   35.688  1668.93   35.837  409.467   4.3349  408.526   4.3628 0.9418335 6.150277 
1 1 1    1    7   25 o  189.108   1.8232  357.616   4.9089  356.883   9.7539  358.358   9.8826  188.913   2.5642  189.303   2.5925 -0.3901062 3.646372 
1 1 1    1    7   26 o  164.304   1.4485  269.917   3.3852  267.672   6.6346  272.257   6.9119  163.607   2.0152  165.002   2.0814 -1.395218 2.897078 
1 1 1    1    7   27 o   83.524   1.0924   69.766   1.3021   69.337   2.6241   70.188   2.5845   83.269   1.5611   83.778   1.5285 -0.5097961 2.184803 
1 1 1    1    7   28 o  189.106   1.6532  357.538   4.4475  351.298   8.7537  363.983   9.0409  187.429   2.3208  190.783   2.3549 -3.353912 3.306320 
1 1 1    1    7   29 o  149.098   1.5316  222.300   3.2529  221.408   6.4762  223.200   6.5356  148.798   2.1605  149.399   2.1715 -0.6010590 3.063192 
1 1 1    1    7   30 o  328.092   3.0457  1076.41   14.224  1082.26   28.638  1070.64   28.261  328.978   4.3241  327.206   4.2905 1.771667 6.091483 
1 1 1    1    7   31 o  209.607   2.0816  439.349   6.2137  439.607   12.467  439.092   12.388  209.668   2.9523  209.545   2.9353 0.1228180 4.163193 
1 1 1    1    7   32 o  371.748   3.4102  1381.93   18.044  1387.52   36.362  1376.43   35.817  372.494   4.8493  371.003   4.7960 1.490356 6.820375 
1 1 1    1    7   33 f   93.389   1.2873   87.259   1.7156   84.032   3.4460   90.458   3.4163   91.669   1.8607   95.110   1.7794 -3.440796 2.574566 
1 1 1    1    7   34 f   19.925   1.7805   3.9750   0.5322   3.5649   1.0497   4.3967   1.0794   18.881   2.6006   20.968   2.4327 -2.087381 3.561038 
1 1 1    1    7   35 o   87.195   1.1083   76.030   1.3789   76.417   2.7628   75.644   2.7529   87.417   1.5662   86.974   1.5684 0.4429016 2.216527 
1 1 1    1    7   36 o  165.202   1.5057  272.895   3.5389  274.297   7.2090  271.544   6.9515  165.619   2.1623  164.786   2.0959 0.8331757 3.011347 
1 1 1    1    7   37 o  166.058   1.5541  275.752   3.6738  276.435   7.3476  275.069   7.3476  166.264   2.1951  165.852   2.2005 0.4114685 3.108185 
1 1 1    1    7   38 o  113.774   1.2443  129.430   2.0174  131.603   4.0798  127.305   3.9907  114.718   1.7646  112.830   1.7548 1.888672 2.488607 
1 1 1    1    7   39 o  148.375   1.4274  220.159   3.0153  218.051   6.0405  222.260   6.0207  147.665   2.0313  149.084   2.0057 -1.418213 2.854703 
1 1 1    1    7   40 f   71.149   1.0619   50.635   1.0793   51.582   2.1389   49.670   2.1785   71.820   1.4740   70.477   1.5290 1.343079 2.123742 
1 1 1    1    7   41 o  119.034   1.1103  141.680   1.8812  140.446   3.7233  142.941   3.8025  118.510   1.5606  119.558   1.5798 -1.048187 2.220649 
1 1 1    1    7   42 o  164.102   1.4129  269.281   3.2942  269.761   6.8030  268.831   6.3871  164.244   2.0581  163.960   1.9363 0.2835999 2.825780 
1 1 1    1    7   43 o  126.606   1.2648  160.296   2.2791  160.577   4.4660  160.003   4.6541  126.719   1.7501  126.492   1.8265 0.2268143 2.529598 
1 1 1    1    7   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   46 o  203.208   1.7349  412.943   5.0156  409.742   10.041  416.139   10.021  202.421   2.4652  203.995   2.4416 -1.574005 3.469716 
1 1 1    1    7   47 o  198.738   1.7055  394.961   4.8223  394.036   9.5855  395.898   9.7044  198.503   2.3999  198.972   2.4239 -0.4683685 3.410985 
1 1 1    1    7   48 o  122.628   1.2376  150.358   2.1599  149.546   4.2184  151.210   4.4264  122.289   1.7128  122.967   1.7868 -0.6783142 2.475156 
1 1 1    1    7   49 o  148.393   1.4481  220.143   3.0583  217.061   5.9811  223.368   6.2583  147.330   2.0160  149.455   2.0792 -2.125381 2.896140 
1 1 1    1    7   50 o  210.479   1.8499  442.980   5.5390  440.598   10.903  445.440   11.259  209.904   2.5812  211.055   2.6507 -1.150299 3.699798 
1 1 1    1    7   51 o   94.859   1.3701   89.984   1.8567   89.617   3.7233   90.350   3.7035   94.666   1.9465   95.052   1.9286 -0.3862457 2.740142 
1 1 1    1    7   52 o  139.288   1.4634  193.996   2.9033  192.859   5.7236  195.167   5.8919  138.874   2.0457  139.702   2.0931 -0.8282318 2.926709 
1 1 1    1    7   53 o  137.681   1.4889  189.560   2.9212  190.839   5.8523  188.284   5.8325  138.145   2.1022  137.217   2.1091 0.9277954 2.977827 
1 1 1    1    7   54 o  181.391   2.1935  328.567   5.6672  312.886   10.893  345.574   11.814  176.886   3.0527  185.896   3.1508 -9.010330 4.387032 
1 1 1    1    7   55 o   0.0000   15.520  -5.0764   2.3582  -5.3770   4.1194  -4.6739   5.5156   0.0000   20.296   0.0000   23.485 0.000000 31.04036 
1 1 1    1    7   56 o  103.640   1.3574  107.386   2.0064  106.243   3.9114  108.590   4.1194  103.074   1.8802  104.206   1.9582 -1.132217 2.714722 
1 1 1    1    7   57 o  129.949   1.5151  168.778   2.8048  165.291   5.4463  172.480   5.7830  128.566   2.1009  131.332   2.1835 -2.766159 3.030143 
1 1 1    1    7   58 o  128.473   1.5633  165.070   2.8642  167.083   5.6939  163.033   5.7632  129.261   2.1840  127.684   2.2372 1.576248 3.126517 
1 1 1    1    7   59 o   99.731   1.4609   99.427   2.0811   96.855   4.0798  102.104   4.2481   98.415   2.0514  101.046   2.0806 -2.631226 2.921849 
1 1 1    1    7   60 o   94.070   1.6306   88.442   2.1938   86.517   4.2580   90.488   4.5254   93.015   2.2614   95.125   2.3496 -2.110588 3.261100 
1 1 1    1    7   61 o   53.335   1.9825   28.481   1.5319   29.678   3.0103   27.242   3.1193   54.477   2.6962   52.193   2.9072 2.283661 3.965023 
1 1 1    1    7   62 f  119.413   1.6866  142.596   2.8766  142.109   5.7731  143.080   5.7335  119.210   2.3973  119.616   2.3731 -0.4063416 3.373216 
1 1 1    1    7   63 o   89.535   1.7274   80.274   2.2035   81.903   4.1689   78.447   4.6739   90.500   2.2747   88.570   2.6004 1.929932 3.454866 
1 1 1    1    7   64 o   76.259   1.9590   58.113   2.1492   59.890   4.4363   56.444   4.1689   77.388   2.8150   75.129   2.7251 2.259438 3.917973 
1 1 1    1    7   65 o   48.862   2.5404   23.877   1.8190   23.994   3.5748   23.756   3.7035   48.983   3.5223   48.740   3.6617 0.2431984 5.080829 
1 1 1    1    7   66 o   28.070   4.3549   7.8711   1.9166   8.3873   3.9610   7.3872   3.7134   28.961   6.1792   27.179   6.1382 1.781506 8.709773 
1 1 1    1    7   67 o  129.013   1.8979  166.454   3.4967  165.935   7.1297  166.954   6.8624  128.816   2.7383  129.211   2.6288 -0.3952942 3.795877 
1 1 1    1    7   68 o   72.558   2.4440   52.646   2.5670   54.394   5.1790   50.928   5.0898   73.752   3.4312   71.364   3.4812 2.388329 4.887961 
1 1 1    1    7   69 o   74.966   2.6983   56.193   2.9332   55.453   5.8028   56.949   5.9315   74.467   3.7993   75.464   3.8327 -0.9972916 5.396693 
1 1 1    1    7   70 o   37.449   5.5035   13.920   3.1664   15.022   7.2288   13.061   5.6345   38.758   8.4125   36.140   7.0982 2.617775 11.00701 
1 1 1    1    8    0 o  185.664   1.7518  344.713   6.5356  344.713   6.5356  344.713   6.5356  185.664   1.7518  185.664   1.7518 -0.000000 0.000000 
1 1 1    1    8    1 o  210.948   1.4197  444.989   4.2555  448.569   8.5359  441.429   8.4864  211.794   2.0056  210.102   2.0100 1.692276 2.839459 
1 1 1    1    8    2 o  260.108   1.7042  676.557   6.2979  674.354   12.566  678.770   12.626  259.683   2.4083  260.532   2.4119 -0.8489685 3.408409 
1 1 1    1    8    3 o  334.865   2.1617  1121.34   10.284  1114.62   20.528  1128.08   20.607  333.860   3.0603  335.869   3.0538 -2.009369 4.323313 
1 1 1    1    8    4 o  312.974   2.0710  979.522   9.2091  978.268   18.359  980.784   18.478  312.773   2.9212  313.175   2.9363 -0.4018250 4.141943 
1 1 1    1    8    5 o  334.520   2.1685  1119.03   10.306  1117.21   20.538  1120.86   20.686  334.247   3.0582  334.793   3.0753 -0.5461731 4.337052 
1 1 1    1    8    6 o  573.825   3.7969  3292.98   30.911  3300.14   59.999  3285.37   63.762  574.468   5.1986  573.182   5.5353 1.286499 7.593772 
1 1 1    1    8    7 o  279.259   1.8413  779.841   7.3051  781.537   14.725  778.170   14.497  279.560   2.6213  278.957   2.5865 0.6028137 3.682519 
1 1 1    1    8    8 o  183.409   1.2472  336.390   3.2505  337.137   6.4960  335.642   6.5059  183.613   1.7605  183.205   1.7670 0.4076233 2.494352 
1 1 1    1    8    9 o  284.165   1.8915  807.498   7.6372  809.898   15.299  805.105   15.250  284.587   2.6754  283.744   2.6746 0.8432922 3.783034 
1 1 1    1    8   10 o   40.316   0.7672   16.256   0.4431   16.884   0.8912   15.636   0.8813   41.090   1.0705   39.542   1.0991 1.547405 1.534309 
1 1 1    1    8   11 o  235.357   1.8094  553.851   6.0539  560.011   12.299  547.880   11.922  236.645   2.5845  234.068   2.5331 2.577042 3.618834 
1 1 1    1    8   12 o  288.441   2.1786  831.917   8.9334  824.346   17.676  839.654   18.062  287.114   3.0619  289.768   3.1000 -2.653778 4.357206 
1 1 1    1    8   13 o  224.602   1.4871  504.440   4.7454  508.053   9.5657  500.883   9.4172  225.400   2.1120  223.804   2.0941 1.595993 2.974216 
1 1 1    1    8   14 o   20.563   7.1040   0.0000   0.0000  ?   ?    4.2283   3.4262  ?   ?    20.563   7.1040      ?      ? 
1 1 1    1    8   15 o  375.732   5.8758  1417.89   30.578  1454.83   53.829  1369.30   70.792  381.422   6.9923  370.041   9.4449 11.38141 11.75156 
1 1 1    1    8   16 o  272.986   2.0419  744.970   7.8967  750.167   16.636  740.274   15.032  273.892   3.0203  272.080   2.7485 1.811920 4.083708 
1 1 1    1    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   20 o  210.661   4.1522  443.551   12.535  432.082   24.429  455.639   25.746  207.866   5.7954  213.457   5.9479 -5.591385 8.304486 
1 1 1    1    8   21 o  539.527   4.0106  2910.88   30.762  2916.64   61.672  2905.15   61.375  540.060   5.6799  538.994   5.6637 1.065430 8.021155 
1 1 1    1    8   22 o  105.205   0.9968  110.240   1.4735  115.323   3.2975  106.134   2.6637  107.389   1.5245  103.021   1.2848 4.367386 1.993686 
1 1 1    1    8   23 o  302.456   2.2803  914.794   9.8058  917.725   19.646  911.873   19.577  302.940   3.2254  301.972   3.2243 0.9674683 4.560673 
1 1 1    1    8   24 o  454.236   3.3812  2063.29   21.834  2066.47   43.858  2060.14   43.481  454.585   4.7986  453.887   4.7649 0.6976013 6.762454 
1 1 1    1    8   25 o  200.689   1.6106  402.752   4.5971  407.533   9.2389  398.017   9.1498  201.875   2.2755  199.504   2.2801 2.370880 3.221283 
1 1 1    1    8   26 o  336.505   2.5334  1132.36   12.121  1134.61   24.211  1130.11   24.271  336.839   3.5749  336.171   3.5907 0.6679993 5.066887 
1 1 1    1    8   27 o  341.468   2.5908  1166.00   12.579  1165.77   25.142  1166.24   25.172  341.434   3.6622  341.502   3.6658 -0.6814575E-01 5.181688 
1 1 1    1    8   28 f  101.171   0.9112  102.314   1.3114   99.856   2.5647  104.886   2.6836   99.928   1.2752  102.414   1.3019 -2.486092 1.822330 
1 1 1    1    8   29 o  265.690   2.0191  705.913   7.6272  705.833   15.309  705.992   15.200  265.675   2.8657  265.705   2.8451 -0.2981567E-01 4.038195 
1 1 1    1    8   30 o  348.776   2.6404  1216.45   13.093  1210.68   26.172  1222.23   26.202  347.948   3.7408  349.605   3.7275 -1.656647 5.280878 
1 1 1    1    8   31 o  373.661   3.1227  1396.22   16.599  1394.16   33.094  1398.30   33.302  373.384   4.4056  373.938   4.4266 -0.5538635 6.245366 
1 1 1    1    8   32 o   90.538   1.0966   81.968   1.4158   81.655   2.7925   82.289   2.8717   90.363   1.5322   90.713   1.5693 -0.3499908 2.193192 
1 1 1    1    8   33 o   23.145   1.5732   5.3550   0.5393   5.2780   1.0497   5.4364   1.1091   22.974   2.1809   23.316   2.2680 -0.3422737 3.146491 
1 1 1    1    8   34 o  325.006   2.7089  1056.29   12.524  1054.37   25.023  1058.21   25.073  324.710   3.8306  325.302   3.8312 -0.5910950 5.417725 
1 1 1    1    8   35 o   55.032   1.0948   30.278   0.8634   29.955   1.6834   30.618   1.7725   54.731   1.5169   55.334   1.5791 -0.6027946 2.189655 
1 1 1    1    8   36 o  119.755   1.3632  143.410   2.3267  143.525   4.7135  143.298   4.5947  119.802   1.9513  119.707   1.9040 0.9509277E-01 2.726341 
1 1 1    1    8   37 o  150.314   1.5447  225.938   3.3072  226.577   6.6643  225.309   6.5653  150.525   2.1977  150.103   2.1712 0.4216156 3.089320 
1 1 1    1    8   38 o  111.215   1.2742  123.694   2.0201  122.334   4.0501  125.048   4.0303  110.605   1.8160  111.825   1.7878 -1.219826 2.548303 
1 1 1    1    8   39 o  171.134   1.7084  292.853   4.1636  295.012   8.4071  290.735   8.2487  171.759   2.4302  170.509   2.4019 1.249847 3.416864 
1 1 1    1    8   40 o  255.171   2.2566  651.078   8.1934  656.500   16.557  645.765   16.220  256.223   3.2108  254.119   3.1717 2.103348 4.513179 
1 1 1    1    8   41 o  165.136   1.6223  272.681   3.8143  274.386   7.7239  271.019   7.5357  165.646   2.3153  164.626   2.2730 1.019409 3.244558 
1 1 1    1    8   42 o  110.788   1.4112  122.742   2.2295  122.671   4.5551  122.810   4.3670  110.757   2.0376  110.820   1.9531 -0.6256866E-01 2.822485 
1 1 1    1    8   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   44 o  185.600   1.6682  344.476   4.4066  345.445   8.8032  343.504   8.8230  185.862   2.3533  185.339   2.3652 0.5228577 3.336481 
1 1 1    1    8   45 o  117.798   1.2187  138.703   2.0428  136.574   3.9610  140.971   4.2184  116.865   1.6826  118.731   1.7634 -1.866196 2.437311 
1 1 1    1    8   46 f  129.328   1.3090  167.262   2.4112  168.866   4.8225  165.657   4.8225  129.948   1.8425  128.708   1.8600 1.240402 2.618056 
1 1 1    1    8   47 o  247.087   1.9978  610.521   7.0208  607.622   14.032  613.424   14.052  246.500   2.8299  247.674   2.8206 -1.174255 3.995568 
1 1 1    1    8   48 o  170.543   1.5664  290.845   3.8025  289.913   7.5753  291.784   7.6348  170.268   2.2102  170.817   2.2203 -0.5487061 3.132868 
1 1 1    1    8   49 o  225.155   1.8490  506.949   5.9216  505.696   11.843  508.201   11.843  224.877   2.6180  225.433   2.6117 -0.5563660 3.697955 
1 1 1    1    8   50 o  206.429   1.7836  426.129   5.2376  426.071   10.348  426.190   10.605  206.415   2.4916  206.444   2.5528 -0.2876282E-01 3.567191 
1 1 1    1    8   51 o  254.704   2.1840  648.745   7.9145  653.163   15.834  644.330   15.824  255.570   3.0792  253.837   3.0981 1.733978 4.368020 
1 1 1    1    8   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   53 o   76.207   4.1109   57.552   4.5606   66.178   10.140   50.502   8.2883   81.350   6.0104   71.065   5.6101 10.28477 8.221756 
1 1 1    1    8   54 o  150.296   1.5885  225.866   3.4008  223.982   6.7039  227.805   6.9020  149.660   2.2232  150.932   2.2694 -1.271591 3.176909 
1 1 1    1    8   55 f  163.039   1.5984  265.700   3.7079  260.968   7.2090  270.712   7.6348  161.545   2.2161  164.533   2.3040 -2.988235 3.196759 
1 1 1    1    8   56 o   40.100   2.1332   16.069   1.2534   16.408   2.6043   15.755   2.4162   40.507   3.0963   39.692   2.9351 0.8149185 4.266401 
1 1 1    1    8   57 o  164.817   1.7114  271.618   4.0162  273.108   8.1992  270.187   7.8724  165.260   2.4624  164.374   2.3775 0.8862000 3.422801 
1 1 1    1    8   58 o   96.372   1.4828   92.892   2.0421   91.775   4.1293   93.984   4.0402   95.800   2.1315   96.945   2.0618 -1.145676 2.965511 
1 1 1    1    8   59 o   51.158   2.1350   26.166   1.5867   26.330   3.3074   26.014   3.0499   51.313   3.1275   51.004   2.9071 0.3097000 4.269903 
1 1 1    1    8   60 o   45.475   2.5917   20.674   1.7320   22.310   3.5451   19.112   3.3866   47.234   3.6144   43.717   3.7155 3.516727 5.183495 
1 1 1    1    8   61 o  159.958   1.8191  255.909   4.1448  257.809   8.1200  253.927   8.4666  160.564   2.5090  159.351   2.6348 1.213364 3.638277 
1 1 1    1    8   62 o   59.375   2.2257   35.280   1.9143   35.995   3.7134   34.520   3.9511   59.996   3.0188   58.754   3.2713 1.242493 4.451349 
1 1 1    1    8   63 o  105.214   1.7174  110.665   2.5821  109.422   5.0106  111.986   5.3275  104.605   2.3682  105.824   2.4879 -1.218811 3.434844 
1 1 1    1    8   64 o   71.235   2.0731   50.745   2.1315   50.453   4.2580   51.037   4.2679   71.030   2.9366   71.440   2.9271 -0.4100800 4.146298 
1 1 1    1    8   65 o   64.766   2.0776   41.936   1.9443   41.570   3.7827   42.323   4.0006   64.475   2.8696   65.056   3.0053 -0.5810089 4.155298 
1 1 1    1    8   66 o   64.795   2.1958   42.035   2.0564   40.332   4.1986   43.670   4.0303   63.508   3.2238   66.083   2.9821 -2.575111 4.391551 
1 1 1    1    8   67 o   0.0000   17.953  -2.8736   3.2111  -1.4656   6.0504  -4.4660   6.8426   0.0000   24.597   0.0000   26.158 0.000000 35.90673 
1 1 1    1    8   68 o   1.9270   18.934  -0.2460   4.0630  -0.5842   7.5456   0.1485   8.8032   0.0000   27.469   3.8540   26.065 -3.854038 37.86783 
1 1 1    1    8   69 o   73.527   3.1974   54.465   3.2377   52.007   7.9417   56.157   5.4661   72.116   5.3107   74.938   3.5624 -2.821480 6.394852 
1 1 1    1    9    0 o  430.204   4.5075  1850.76   38.986  1850.76   38.986  1850.76   38.986  430.204   4.5075  430.204   4.5075 -0.000000 0.000000 
1 1 1    1    9    1 o  117.268   0.9278  137.521   1.5472  136.475   3.0995  138.564   3.0896  116.823   1.3191  117.713   1.3051 -0.8908768 1.855618 
1 1 1    1    9    2 o  164.578   1.2305  270.861   2.8791  270.623   5.7632  271.098   5.7533  164.506   1.7424  164.651   1.7380 -0.1444092 2.461009 
1 1 1    1    9    3 o  498.686   3.1974  2486.86   22.652  2476.51   45.175  2497.27   45.432  497.646   4.5183  499.727   4.5252 -2.081024 6.394762 
1 1 1    1    9    4 o  288.758   1.9558  833.697   8.0099  830.564   15.448  837.070   16.636  288.195   2.6677  289.322   2.8609 -1.126526 3.911696 
1 1 1    1    9    5 o  325.398   3.8495  1057.57   17.605  1046.12   31.935  1071.64   39.233  323.438   4.8997  327.359   5.9385 -3.921112 7.698937 
1 1 1    1    9    6 o  346.785   8.9938   0.0000   0.0000  ?   ?   1202.60   63.187  ?   ?   346.785   8.9938      ?      ? 
1 1 1    1    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9    8 o  542.212   13.682   0.0000   0.0000  ?   ?   2939.94  150.239  ?   ?   542.212   13.682      ?      ? 
1 1 1    1    9    9 o  191.541   1.3454  366.901   3.6596  365.914   7.4862  367.845   7.1594  191.289   1.9469  191.793   1.8575 -0.5040588 2.690814 
1 1 1    1    9   10 o  216.474   1.5376  468.611   4.7309  467.601   9.4568  469.621   9.4667  216.241   2.1757  216.708   2.1733 -0.4665985 3.075209 
1 1 1    1    9   11 o  212.373   4.1567  450.953   12.640  453.263   26.113  448.787   24.499  212.900   6.0467  211.846   5.7053 1.053787 8.313483 
1 1 1    1    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   16 o  130.884   1.1352  171.152   2.1029  168.767   3.9511  173.866   4.4957  129.910   1.5119  131.858   1.6939 -1.948181 2.270459 
1 1 1    1    9   17 o  102.814   0.8514  105.705   1.2451  106.005   2.5152  105.411   2.4657  102.959   1.2143  102.670   1.1938 0.2889404 1.702882 
1 1 1    1    9   18 f  100.024   1.1113  100.158   1.5808  103.243   3.0796   96.905   3.2480  101.608   1.5043   98.440   1.6361 3.167999 2.222584 
1 1 1    1    9   19 o  138.373   1.0507  191.464   2.0671  189.176   4.1095  193.780   4.1590  137.541   1.4859  139.205   1.4859 -1.663849 2.101382 
1 1 1    1    9   20 f  131.268   1.1865  172.448   2.2096  175.352   4.2481  169.301   4.6046  132.421   1.5944  130.116   1.7576 2.304581 2.373021 
1 1 1    1    9   21 f  316.390   2.3852  1001.02   10.729  994.568   21.389  1007.51   21.528  315.368   3.3731  317.413   3.3732 -2.045319 4.770373 
1 1 1    1    9   22 o  206.859   1.6376  427.908   4.8175  427.041   9.6350  428.774   9.6350  206.650   2.3182  207.069   2.3136 -0.4188690 3.275217 
1 1 1    1    9   23 o  191.669   1.4861  367.369   4.0499  367.409   8.1596  367.330   8.0408  191.679   2.1168  191.658   2.0863 0.2066040E-01 2.972106 
1 1 1    1    9   24 o  268.359   2.0353  720.132   7.7655  713.389   15.418  726.975   15.646  267.093   2.8708  269.625   2.8860 -2.531311 4.070682 
1 1 1    1    9   25 o  199.315   1.6061  397.263   4.5518  397.384   9.2290  397.146   8.9815  199.345   2.3016  199.285   2.2408 0.5961609E-01 3.212237 
1 1 1    1    9   26 o  153.588   1.5043  235.889   3.2900  237.648   6.6049  234.142   6.5554  154.158   2.1276  153.017   2.1273 1.141190 3.008615 
1 1 1    1    9   27 o  120.437   1.2911  145.050   2.2156  144.971   4.4066  145.130   4.4561  120.404   1.8162  120.470   1.8355 -0.6578064E-01 2.582171 
1 1 1    1    9   28 o  236.606   1.8688  559.830   6.2880  563.338   12.566  556.317   12.586  237.347   2.6326  235.864   2.6531 1.483643 3.737611 
1 1 1    1    9   29 o  317.360   2.4173  1007.17   10.907  1005.96   21.775  1008.39   21.855  317.168   3.4144  317.552   3.4227 -0.3837891 4.834541 
1 1 1    1    9   30 o  162.559   1.6783  264.185   3.8853  259.562   7.6249  268.989   7.9219  161.109   2.3492  164.009   2.3976 -2.899597 3.356668 
1 1 1    1    9   31 o  176.939   1.4303  313.076   3.5994  312.847   7.2387  313.302   7.1594  176.875   2.0346  177.003   2.0110 -0.1287079 2.860679 
1 1 1    1    9   32 o  115.048   1.2697  132.361   2.0820  133.029   4.1590  131.692   4.1689  115.338   1.7891  114.757   1.8023 0.5809860 2.539479 
1 1 1    1    9   33 o   68.714   1.2847   47.193   1.2642   48.472   2.5944   45.977   2.4657   69.622   1.8389   67.806   1.7945 1.815788 2.569386 
1 1 1    1    9   34 o   61.506   1.5142   37.857   1.3327   32.044   2.5746   44.095   2.7628   56.608   2.2302   66.404   2.0487 -9.796791 3.028310 
1 1 1    1    9   35 o   78.217   1.1825   61.140   1.3205   59.801   2.5548   62.573   2.7331   77.331   1.6346   79.103   1.7091 -1.772423 2.364915 
1 1 1    1    9   36 o   39.789   0.9520   15.834   0.5446   15.428   1.0893   16.240   1.0893   39.278   1.3629   40.299   1.3296 -1.020390 1.904031 
1 1 1    1    9   37 o   51.284   0.8335   26.291   0.6112   25.578   1.1982   27.034   1.2477   50.575   1.1710   51.994   1.1863 -1.419205 1.666929 
1 1 1    1    9   38 o   75.530   0.9784   57.048   1.0546   57.068   2.0993   57.028   2.1191   75.543   1.3769   75.517   1.3903 0.2621460E-01 1.956733 
1 1 1    1    9   39 o  123.565   1.4444  152.678   2.5448  151.715   5.0502  153.656   5.1294  123.173   2.0333  123.958   2.0520 -0.7853622 2.888789 
1 1 1    1    9   40 o  227.943   2.2294  519.584   7.2361  518.193   14.527  520.966   14.418  227.639   3.1687  228.247   3.1368 -0.6082001 4.458762 
1 1 1    1    9   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   43 o  116.528   1.3447  135.731   2.2290  137.237   4.6541  134.346   4.2778  117.148   1.9699  115.908   1.8309 1.240692 2.689344 
1 1 1    1    9   44 f   60.107   1.3898   36.130   1.2007   35.837   2.4063   36.421   2.3964   59.864   1.9771   60.350   1.9538 -0.4860039 2.779636 
1 1 1    1    9   45 o   86.776   1.2071   75.317   1.4947   76.031   2.9311   74.575   3.0499   87.196   1.6649   86.357   1.7482 0.8387451 2.414127 
1 1 1    1    9   46 o  193.947   1.8131  376.113   5.0044  379.272   10.170  373.053   9.8529  194.749   2.5937  193.146   2.5340 1.603195 3.626101 
1 1 1    1    9   47 o  236.124   2.0821  557.546   6.9960  558.496   13.972  556.594   14.012  236.325   2.9379  235.923   2.9511 0.4026031 4.164190 
1 1 1    1    9   48 o  249.242   2.0036  621.206   7.1024  618.573   14.141  623.861   14.269  248.711   2.8267  249.772   2.8403 -1.060791 4.007216 
1 1 1    1    9   49 o  261.896   2.1075  685.897   7.8501  689.079   15.715  682.721   15.685  262.503   2.9764  261.289   2.9845 1.213715 4.215025 
1 1 1    1    9   50 o  159.082   1.5898  253.072   3.6019  252.888   7.2387  253.254   7.1693  159.024   2.2599  159.140   2.2368 -0.1151581 3.179698 
1 1 1    1    9   51 o  145.713   2.4719  212.318   5.1523  212.545   10.506  212.100   10.110  145.789   3.5598  145.636   3.4307 0.1529083 4.943892 
1 1 1    1    9   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   53 o   43.898   2.0504   19.267   1.3142   20.349   2.6736   18.220   2.5845   45.110   2.8720   42.685   2.9271 2.424965 4.100756 
1 1 1    1    9   54 o  121.948   1.4803  148.721   2.5745  147.793   5.1889  149.635   5.1096  121.570   2.1157  122.326   2.0710 -0.7551727 2.960613 
1 1 1    1    9   55 o   25.775   3.1342   6.7388   1.2196   5.6444   2.5746   7.7239   2.3172   23.758   4.9109   27.792   3.8957 -4.033976 6.268474 
1 1 1    1    9   56 o  140.877   1.6295  198.458   3.2720  198.038   6.4465  198.890   6.6445  140.726   2.2721  141.028   2.3364 -0.3022461 3.259000 
1 1 1    1    9   57 o   45.591   2.3921   20.786   1.5987   20.746   3.2579   20.825   3.1391   45.547   3.4460   45.634   3.3187 -0.8688354E-01 4.784233 
1 1 1    1    9   58 o   87.164   1.5827   75.990   1.9601   76.169   3.6540   75.783   4.2283   87.275   2.0689   87.053   2.3956 0.2215347 3.165302 
1 1 1    1    9   59 o   56.839   1.9016   32.307   1.5643   32.371   3.0896   32.242   3.1688   56.895   2.6532   56.782   2.7249 0.1132393 3.803260 
1 1 1    1    9   60 o   34.855   2.8427   12.153   1.4800   11.150   2.9113   13.190   3.0103   33.392   4.1068   36.318   3.9316 -2.926266 5.685336 
1 1 1    1    9   61 o   40.016   2.8171   16.006   1.6728   16.794   3.4163   15.250   3.2777   40.981   3.9754   39.051   3.9926 1.930199 5.634213 
1 1 1    1    9   62 o   91.450   1.8424   83.638   2.4155   83.170   4.9116   84.091   4.7532   91.198   2.6542   91.701   2.5560 -0.5035095 3.684843 
1 1 1    1    9   63 o   21.867   5.4522   5.0643   1.8861   2.8321   3.8223   7.2387   3.7233   16.829   8.9673   26.905   6.2041 -10.07594 10.90432 
1 1 1    1    9   64 o   0.0000   18.861  -2.2545   3.5362  -3.7530   6.5653  -0.5050   7.6645   0.0000   25.623   0.0000   27.685 0.000000 37.72235 
1 1 1    1    9   65 o   53.206   2.6371   28.238   2.0490   30.381   4.3274   26.311   3.8916   55.119   3.7949   51.294   3.6627 3.824631 5.274119 
1 1 1    1    9   66 o   22.997   5.0768   5.3071   1.9006   6.1692   3.8718   4.4759   3.7332   24.838   6.8497   21.156   7.4952 3.681578 10.15368 
1 1 1    1    9   67 o   54.770   2.8395   29.991   2.2793   30.460   4.6442   29.539   4.4759   55.190   4.0583   54.350   3.9725 0.8407211 5.678924 
1 1 1    1    9   68 o   37.672   5.0071   14.121   2.8743   14.883   6.5059   13.517   5.1493   38.579   7.6696   36.765   6.4390 1.813725 10.01415 
1 1 1    1   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    9 o  288.285   3.5544  832.313   14.407  843.794   26.350  818.463   31.787  290.481   4.5008  286.088   5.5025 4.393311 7.108746 
1 1 1    1   10   10 o  132.667   1.0477  176.067   1.9747  173.421   4.0303  178.610   3.8718  131.689   1.5214  133.645   1.4408 -1.955597 2.095383 
1 1 1    1   10   11 o  167.294   1.2564  279.865   2.9876  279.347   5.9018  280.397   6.0504  167.137   1.7563  167.450   1.7970 -0.3137207 2.512738 
1 1 1    1   10   12 o  290.781   1.9720  844.955   8.1269  832.010   15.527  859.172   17.052  288.446   2.6790  293.116   2.8944 -4.670563 3.943993 
1 1 1    1   10   13 o   32.204   0.9792   10.361   0.4546   10.645   0.9506   10.100   0.8714   32.627   1.4257   31.781   1.3426 0.8455944 1.958345 
1 1 1    1   10   14 o  349.478   2.3845  1221.62   11.829  1211.21   24.251  1231.52   23.092  348.025   3.4668  350.931   3.2749 -2.905731 4.769040 
1 1 1    1   10   15 o  114.060   0.8382  130.098   1.3591  130.167   2.7232  130.029   2.7133  114.091   1.1872  114.030   1.1836 0.6076813E-01 1.676419 
1 1 1    1   10   16 o  164.658   1.1962  271.116   2.7998  269.138   5.5652  273.118   5.6345  164.054   1.6875  165.263   1.6960 -1.208801 2.392468 
1 1 1    1   10   17 o  201.877   1.4083  407.551   4.0400  406.474   8.1398  408.613   8.0209  201.612   2.0087  202.142   1.9743 -0.5297699 2.816523 
1 1 1    1   10   18 o  360.401   2.3719  1298.87   12.145  1305.05   24.400  1292.75   24.182  361.254   3.3614  359.548   3.3472 1.706268 4.743723 
1 1 1    1   10   19 o   47.921   0.7669   22.991   0.5246   22.033   1.0695   23.914   1.0299   46.939   1.1257   48.902   1.0419 -1.963093 1.533848 
1 1 1    1   10   20 o  188.690   1.3954  356.040   3.7431  356.714   7.4961  355.368   7.4763  188.869   1.9742  188.512   1.9727 0.3568573 2.790824 
1 1 1    1   10   21 o  186.247   1.4674  346.880   3.8867  347.436   7.7932  346.327   7.7536  186.396   2.0789  186.098   2.0717 0.2977448 2.934893 
1 1 1    1   10   22 o  129.758   1.0956  168.371   2.0226  168.371   4.0501  168.371   4.0402  129.758   1.5514  129.758   1.5476 0.000000 2.191289 
1 1 1    1   10   23 o  200.655   2.0005  402.655   5.7159  399.116   11.507  406.147   11.358  199.779   2.8594  201.531   2.7985 -1.751938 4.000958 
1 1 1    1   10   24 o  282.640   2.1457  798.838   8.6218  796.737   17.092  800.976   17.399  282.265   3.0115  283.015   3.0573 -0.7497559 4.291390 
1 1 1    1   10   25 o  142.965   1.1856  204.391   2.4112  204.098   4.8225  204.683   4.8225  142.863   1.6779  143.067   1.6756 -0.2043304 2.371293 
1 1 1    1   10   26 o  139.622   1.4623  194.929   2.9086  192.285   5.7632  197.622   5.8721  138.667   2.0627  140.578   2.0733 -1.911362 2.924607 
1 1 1    1   10   27 o  276.837   2.1364  766.379   8.4089  767.238   16.973  765.535   16.666  276.991   3.0470  276.683   2.9955 0.3076172 4.272849 
1 1 1    1   10   28 o  158.377   1.3176  250.845   2.9682  247.075   5.9315  254.620   5.9414  157.186   1.8756  159.568   1.8510 -2.382156 2.635152 
1 1 1    1   10   29 o  108.170   1.0000  116.997   1.5397  114.927   3.0499  119.106   3.1094  107.204   1.4132  109.136   1.4154 -1.931595 2.000077 
1 1 1    1   10   30 o  130.833   1.1304  171.173   2.1042  171.292   4.1986  171.054   4.2184  130.878   1.5943  130.788   1.6029 0.9082031E-01 2.260757 
1 1 1    1   10   31 o  140.440   1.5647  197.255   3.1315  199.771   6.2286  194.711   6.2979  141.340   2.1865  139.539   2.2387 1.801529 3.129328 
1 1 1    1   10   32 f  153.916   1.3192  236.892   2.8889  238.608   5.8226  235.202   5.7335  154.469   1.8734  153.363   1.8580 1.106598 2.638488 
1 1 1    1   10   33 o   93.889   0.9941   87.958   1.3231   84.943   2.4756   91.419   2.8420   92.164   1.3334   95.613   1.4748 -3.448853 1.988217 
1 1 1    1   10   34 o  107.676   1.2769  115.942   1.9606  115.927   3.9511  115.957   3.8916  107.670   1.8194  107.683   1.7921 -0.1379395E-01 2.553795 
1 1 1    1   10   35 o  116.875   1.4227  136.595   2.3714  136.257   4.6937  136.940   4.7928  116.729   1.9935  117.021   2.0302 -0.2923050 2.845307 
1 1 1    1   10   36 o   85.741   0.9463   73.528   1.1561   74.714   2.2974   72.327   2.3271   86.437   1.3189   85.045   1.3573 1.391670 1.892525 
1 1 1    1   10   37 o  149.215   1.2827  222.649   2.7231  223.121   5.4661  222.180   5.4265  149.372   1.8186  149.057   1.8093 0.3152313 2.565341 
1 1 1    1   10   38 o   40.051   1.8204   16.016   1.0626   16.903   2.2181   15.200   2.0399   41.114   2.6144   38.987   2.5338 2.126328 3.640772 
1 1 1    1   10   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10   40 o  109.765   1.3835  120.512   2.1661  123.434   4.3174  117.571   4.3472  111.101   1.9263  108.430   1.9864 2.670334 2.767041 
1 1 1    1   10   41 o   43.790   0.9996   19.181   0.6288   19.825   1.2576   18.537   1.2576   44.525   1.3905   43.055   1.4365 1.469875 1.999282 
1 1 1    1   10   42 o   16.999   1.8137   2.8954   0.4676   2.7430   0.9605   3.0400   0.9110   16.562   2.6826   17.436   2.4416 -0.8738022 3.627321 
1 1 1    1   10   43 o   83.753   0.9394   70.147   1.1214   70.990   2.2478   69.307   2.2379   84.256   1.3235   83.251   1.3334 1.004982 1.878771 
1 1 1    1   10   44 o   75.788   1.2823   48.732   1.1995   98.133   4.0006   27.578   1.7131   99.062   1.9991   52.515   1.6065 46.54707 2.564580 
1 1 1    1   10   45 o  116.353   1.4453  135.367   2.3979  134.673   4.7036  136.089   4.8918  116.049   2.0092  116.657   2.0781 -0.6085129 2.890592 
1 1 1    1   10   46 o  102.745   1.3094  104.878   1.8854  111.778   4.3174   99.529   3.3470  105.725   2.0225   99.764   1.6636 5.961029 2.618770 
1 1 1    1   10   47 o  105.289   1.1681  110.853   1.7522  111.135   3.5649  110.580   3.4460  105.420   1.6774  105.157   1.6259 0.2633438 2.336131 
1 1 1    1   10   48 o  118.417   1.3434  140.233   2.2677  142.169   4.5353  138.297   4.5353  119.235   1.8869  117.600   1.9127 1.634827 2.686808 
1 1 1    1   10   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10   51 o   81.389   1.3730   66.226   1.5987   65.098   3.1391   67.396   3.2579   80.684   1.9224   82.095   1.9608 -1.411339 2.745968 
1 1 1    1   10   52 o  189.439   1.7297  358.874   4.6640  359.596   9.3182  358.150   9.3380  189.630   2.4412  189.249   2.4512 0.3815765 3.459499 
1 1 1    1   10   53 o  140.218   1.5816  196.613   3.1613  197.068   6.3177  196.157   6.3276  140.381   2.2325  140.056   2.2410 0.3248596 3.163248 
1 1 1    1   10   54 o   64.495   1.6077   41.639   1.4900   43.402   2.9410   39.827   3.0202   65.880   2.1955   63.109   2.3491 2.771362 3.215390 
1 1 1    1   10   55 f   88.281   1.5223   77.940   1.9235   77.427   3.8718   78.447   3.8223   87.993   2.1733   88.570   2.1321 -0.5776672 3.044509 
1 1 1    1   10   56 o   63.825   1.7173   40.740   1.5794   40.174   3.1688   41.303   3.1490   63.383   2.4523   64.267   2.4049 -0.8843498 3.434694 
1 1 1    1   10   57 o   45.724   2.2080   20.918   1.4749   20.478   3.0103   21.340   2.8915   45.253   3.2121   46.195   3.0303 -0.9420776 4.415924 
1 1 1    1   10   58 o   84.744   1.7310   71.803   2.1031   71.218   4.1095   72.416   4.3075   84.391   2.4007   85.098   2.4944 -0.7069397 3.461949 
1 1 1    1   10   59 o   72.489   1.8806   52.545   1.9626   52.701   3.9907   52.394   3.8619   72.595   2.6984   72.383   2.6203 0.2117386 3.761290 
1 1 1    1   10   60 o   57.147   2.0970   32.653   1.7355   32.787   3.6045   32.529   3.3470   57.260   3.0654   57.035   2.8624 0.2252617 4.194040 
1 1 1    1   10   61 o   49.513   2.3861   24.602   1.7190   26.330   3.3371   22.766   3.5451   51.313   3.1547   47.713   3.5806 3.599907 4.772112 
1 1 1    1   10   62 o   57.876   2.1811   33.570   1.8231   32.193   3.8223   34.827   3.4856   56.739   3.2739   59.014   2.8828 -2.275570 4.362236 
1 1 1    1   10   63 o   15.453   6.1252   2.4492   1.6749   2.8816   3.0995   1.9409   3.6441   16.975   7.4809   13.932   9.7010 3.043759 12.25045 
1 1 1    1   10   64 o   48.739   2.7328   23.721   1.9529   22.993   3.7134   24.528   4.1194   47.951   3.7272   49.526   3.9975 -1.574593 5.465522 
1 1 1    1   10   65 o  105.065   2.1337  110.386   3.2158  110.610   6.4465  110.164   6.4168  105.171   3.0213  104.959   3.0135 0.2120590 4.267305 
1 1 1    1   10   66 o   66.597   2.9958   44.349   2.9112   43.818   5.7830   44.888   5.8622   66.195   4.2328   66.998   4.2407 -0.8029327 5.991679 
1 1 1    1   10   67 o   36.762   16.592   13.643   11.264   12.140   24.083   14.963   21.161   34.843   25.343   38.681   21.422 -3.838432 33.18339 
1 1 1    1   11    0 o  186.011   2.1121  346.000   7.9021  346.000   7.9021  346.000   7.9021  186.011   2.1121  186.011   2.1121 -0.000000 0.000000 
1 1 1    1   11    1 o  364.956   2.4817  1331.85   12.848  1334.29   26.618  1329.58   24.835  365.279   3.6255  364.634   3.3898 0.6457825 4.963313 
1 1 1    1   11    2 o  109.870   0.8752  120.707   1.3644  120.928   2.8420  120.502   2.6241  109.967   1.2847  109.774   1.1888 0.1937714 1.750346 
1 1 1    1   11    3 o  181.364   1.2821  328.927   3.3049  329.334   6.6247  328.522   6.5950  181.476   1.8161  181.252   1.8103 0.2238464 2.564254 
1 1 1    1   11    4 o  159.990   1.1149  255.972   2.5350  258.156   5.0700  253.789   5.0700  160.672   1.5701  159.307   1.5834 1.364761 2.229872 
1 1 1    1   11    5 o   25.319   0.8979   6.4155   0.3291   6.5752   0.6437   6.2484   0.6734   25.642   1.2258   24.997   1.3124 0.6453133 1.795838 
1 1 1    1   11    6 o  269.159   1.7847  724.461   6.8252  720.984   13.616  727.955   13.685  268.512   2.5236  269.806   2.5243 -1.295013 3.569373 
1 1 1    1   11    7 o   75.872   0.7651   57.555   0.8266   56.870   1.6240   58.266   1.6834   75.412   1.0692   76.332   1.0948 -0.9201355 1.530292 
1 1 1    1   11    8 o  354.893   2.3424  1259.48   11.811  1257.15   23.538  1261.83   23.706  354.563   3.3039  355.223   3.3213 -0.6598816 4.684744 
1 1 1    1   11    9 o  185.502   1.3584  344.108   3.5822  344.019   7.1594  344.198   7.1693  185.478   1.9201  185.526   1.9222 -0.4803467E-01 2.716899 
1 1 1    1   11   10 f  131.244   1.0135  172.246   1.8913  170.975   3.7629  173.530   3.8025  130.757   1.4311  131.731   1.4355 -0.9733124 2.026948 
1 1 1    1   11   11 o  447.877   2.8958  2005.93   18.426  2004.20   36.827  2007.67   36.877  447.683   4.0944  448.071   4.0963 -0.3880005 5.791676 
1 1 1    1   11   12 o   95.762   0.9949   91.657   1.3540   90.577   2.5944   92.835   2.8321   95.172   1.3534   96.351   1.4586 -1.178841 1.989797 
1 1 1    1   11   13 o  140.082   1.0418  196.214   2.0740  197.216   4.2184  195.246   4.0798  140.434   1.4940  139.730   1.4523 0.7033691 2.083566 
1 1 1    1   11   14 o   74.021   0.7285   54.747   0.7654   53.869   1.4557   55.721   1.6141   73.396   0.9850   74.646   1.0734 -1.250824 1.456907 
1 1 1    1   11   15 o  311.667   2.0640  971.362   9.1399  969.406   18.240  973.327   18.319  311.353   2.9155  311.982   2.9223 -0.6290894 4.127974 
1 1 1    1   11   16 o  128.600   1.0139  165.380   1.8542  165.400   3.7134  165.360   3.7035  128.608   1.4357  128.592   1.4320 0.1539612E-01 2.027785 
1 1 1    1   11   17 o  249.449   1.6811  622.233   5.9585  625.376   11.992  619.128   11.843  250.075   2.3863  248.823   2.3686 1.252441 3.362205 
1 1 1    1   11   18 o  178.113   1.1924  317.241   3.0177  318.035   6.0504  316.451   6.0207  178.335   1.6884  177.891   1.6843 0.4447784 2.384801 
1 1 1    1   11   19 o   78.471   0.7732   61.575   0.8639   61.207   1.7131   61.949   1.7428   78.235   1.0873   78.708   1.0995 -0.4732208 1.546301 
1 1 1    1   11   20 o  239.164   1.5932  571.992   5.4141  571.428   10.823  572.557   10.833  239.046   2.2532  239.282   2.2531 -0.2360077 3.186459 
1 1 1    1   11   21 o  126.413   1.0162  159.793   1.8267  160.706   3.7035  158.904   3.6045  126.770   1.4524  126.057   1.4217 0.7128372 2.032397 
1 1 1    1   11   22 o  394.012   2.9785  1552.45   16.686  1548.57   33.331  1556.34   33.411  393.518   4.2125  394.505   4.2120 -0.9864197 5.957050 
1 1 1    1   11   23 o  202.369   1.5880  409.529   4.5699  410.920   9.1696  408.147   9.1102  202.712   2.2493  202.027   2.2423 0.6850433 3.175992 
1 1 1    1   11   24 o  104.488   1.1966  109.171   1.7819  109.689   3.6243  108.669   3.5055  104.732   1.7162  104.244   1.6680 0.4880600 2.393241 
1 1 1    1   11   25 o  250.310   1.9993  626.544   7.1172  624.158   14.170  628.951   14.299  249.832   2.8201  250.789   2.8348 -0.9573669 3.998602 
1 1 1    1   11   26 o  133.932   1.1807  179.368   2.2501  177.956   4.4561  180.808   4.5452  133.400   1.6599  134.465   1.6796 -1.064682 2.361413 
1 1 1    1   11   27 o  250.891   1.9609  629.447   6.9957  626.802   13.893  632.130   14.091  250.360   2.7594  251.422   2.7868 -1.061722 3.921839 
1 1 1    1   11   28 o  189.864   1.4981  360.467   4.0449  363.913   8.1497  357.071   8.0308  190.765   2.1242  188.963   2.1132 1.801971 2.996294 
1 1 1    1   11   29 o   17.937   1.3437   3.2149   0.3585   3.1193   0.6932   3.3173   0.7427   17.661   1.8640   18.213   1.9359 -0.5520535 2.687451 
1 1 1    1   11   30 o  146.448   1.2263  214.458   2.5546  215.783   5.1592  213.159   5.0601  146.896   1.7457  146.000   1.7228 0.8959351 2.452616 
1 1 1    1   11   31 o  116.702   1.3996  136.193   2.3295  137.812   4.6739  134.584   4.6442  117.393   1.9741  116.010   1.9847 1.383087 2.799296 
1 1 1    1   11   32 o  170.150   1.4196  289.511   3.4360  289.675   6.9119  289.348   6.8327  170.198   2.0186  170.102   1.9967 0.9602356E-01 2.839247 
1 1 1    1   11   33 o   50.794   1.3498   25.796   0.9876   25.033   1.9508   26.578   2.0003   50.033   1.9129   51.554   1.9048 -1.520638 2.699538 
1 1 1    1   11   34 o   79.730   0.8953   63.568   1.0174   63.702   2.0498   63.435   2.0201   79.814   1.2739   79.646   1.2582 0.1676712 1.790555 
1 1 1    1   11   35 o   93.884   1.3477   88.153   1.8071   86.943   3.6342   89.349   3.5946   93.243   1.9288   94.525   1.8826 -1.281517 2.695305 
1 1 1    1   11   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   38 o   0.0000   5.6072  -0.6468   0.3100  -1.0398   0.5545  -0.1485   0.7031   0.0000   7.4467   0.0000   8.3849 0.000000 11.21430 
1 1 1    1   11   39 o   39.195   2.0417   15.359   1.1731   15.616   2.3865   15.111   2.3073   39.517   2.9122   38.873   2.8623 0.6442413 4.083375 
1 1 1    1   11   40 f   78.041   0.9585   60.902   1.0669   62.068   2.1488   59.751   2.1191   78.783   1.3521   77.299   1.3588 1.484573 1.916926 
1 1 1    1   11   41 o  144.780   1.2845  209.617   2.6464  208.753   5.3077  210.476   5.2780  144.483   1.8253  145.078   1.8078 -0.5950470 2.568960 
1 1 1    1   11   42 o  243.630   1.9769  593.541   6.8491  592.342   13.546  594.768   13.853  243.381   2.7673  243.879   2.8239 -0.4979095 3.953735 
1 1 1    1   11   43 o  149.549   1.2776  223.645   2.7179  224.151   5.4958  223.151   5.3770  149.717   1.8243  149.382   1.7890 0.3343811 2.555132 
1 1 1    1   11   44 o   82.442   1.5527   67.947   1.8335   66.950   3.5847   68.990   3.7530   81.823   2.1619   83.060   2.2293 -1.237175 3.105436 
1 1 1    1   11   45 o   56.895   1.5308   32.416   1.2527   34.847   2.5053   29.984   2.5053   59.031   2.0852   54.758   2.2417 4.272888 3.061601 
1 1 1    1   11   46 o   74.868   1.1627   56.021   1.2377   56.553   2.6439   55.552   2.3271   75.201   1.7378   74.534   1.5451 0.6679459 2.325357 
1 1 1    1   11   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   49 o   47.426   1.0217   22.459   0.6937   21.765   1.3170   23.231   1.4656   46.653   1.3908   48.199   1.4971 -1.545094 2.043396 
1 1 1    1   11   50 o  101.196   1.0663  102.406   1.5373  102.520   3.0796  102.292   3.0697  101.252   1.5095  101.139   1.5064 0.1125336 2.132561 
1 1 1    1   11   51 o  108.897   1.1108  118.584   1.7228  118.829   3.4856  118.344   3.4064  109.009   1.5872  108.786   1.5546 0.2227936 2.221700 
1 1 1    1   11   52 o  115.359   1.1258  133.069   1.8489  133.702   3.7530  132.455   3.6441  115.630   1.6116  115.089   1.5724 0.5407867 2.251631 
1 1 1    1   11   53 o  110.153   1.1124  121.312   1.7449  118.958   3.4361  123.740   3.5451  109.068   1.5640  111.239   1.5822 -2.171005 2.224745 
1 1 1    1   11   54 o   52.612   1.0563   27.663   0.7967   26.538   1.5547   28.846   1.6339   51.515   1.4875   53.708   1.5001 -2.192719 2.112574 
1 1 1    1   11   55 o   79.711   1.0014   63.537   1.1386   63.365   2.2478   63.712   2.3073   79.602   1.3996   79.820   1.4324 -0.2173996 2.002700 
1 1 1    1   11   56 o  112.592   1.3184  126.759   2.1161  126.018   4.1689  127.523   4.2976  112.258   1.8417  112.926   1.8871 -0.6684189 2.636875 
1 1 1    1   11   57 o   38.525   1.3569   14.810   0.7462   14.537   1.3467   15.151   1.6735   38.127   1.7270   38.924   2.0934 -0.7968102 2.713838 
1 1 1    1   11   58 o   61.403   1.2766   37.712   1.1225   37.936   2.1686   37.471   2.3271   61.592   1.7360   61.213   1.8722 0.3789825 2.553169 
1 1 1    1   11   59 o   69.278   1.8694   47.979   1.8660   46.749   3.6639   49.255   3.8025   68.373   2.6288   70.182   2.6587 -1.808167 3.738878 
1 1 1    1   11   60 o   1.2188   6.8373  -0.4929   0.5395   0.0594   1.5349  -0.7922   0.8318   2.4375   10.189   0.0000   9.1203 2.437508 13.67465 
1 1 1    1   11   61 o   86.834   1.3896   75.412   1.7255   76.714   3.4361   74.100   3.4658   87.586   1.9401   86.081   1.9901 1.505310 2.779295 
1 1 1    1   11   62 o   25.316   1.8627   6.3849   0.6932   6.1494   1.2576   6.6742   1.5448   24.798   2.4178   25.835   2.8343 -1.036543 3.725458 
1 1 1    1   11   63 o  145.403   1.9963  211.136   4.1322  217.595   8.7339  205.336   7.8427  147.511   2.9313  143.296   2.7109 4.215561 3.992685 
1 1 1    1   11   64 o   34.125   4.8784   11.647   2.5737   11.665   4.8027   11.625   5.5453   34.154   6.4263   34.096   7.3416 0.5803680E-01 9.756831 
1 1 1    1   11   65 o  101.173   2.8066  102.335   4.0776  102.846   8.6250  101.876   7.7338  101.413   4.1668  100.934   3.7610 0.4795837 5.613173 
1 1 1    1   12    0 o  217.387   2.0718  472.572   9.0508  472.572   9.0508  472.572   9.0508  217.387   2.0718  217.387   2.0718 -0.000000 0.000000 
1 1 1    1   12    1 o   53.489   0.7743   28.611   0.5917   29.083   1.1883   28.143   1.1784   53.929   1.0907   53.050   1.0993 0.8793602 1.548535 
1 1 1    1   12    2 o  283.418   1.8738  803.240   7.5454  807.769   15.170  798.758   15.012  284.213   2.6564  282.623   2.6435 1.589722 3.747625 
1 1 1    1   12    3 o  189.307   1.2939  358.362   3.4806  360.309   7.0010  356.437   6.9218  189.818   1.8353  188.795   1.8243 1.022629 2.587734 
1 1 1    1   12    4 o   96.263   0.7757   92.668   1.0620   92.508   2.1389   92.825   2.1092   96.181   1.1056   96.346   1.0885 -0.1645889 1.551457 
1 1 1    1   12    5 f  106.450   0.8243  113.314   1.2477  114.274   2.5053  112.363   2.4855  106.899   1.1655  106.001   1.1660 0.8976898 1.648577 
1 1 1    1   12    6 o  170.711   1.1847  291.416   2.8741  292.596   5.7830  290.249   5.7137  171.055   1.6821  170.367   1.6687 0.6873932 2.369414 
1 1 1    1   12    7 o   62.636   0.6299   39.232   0.5620   38.956   1.1190   39.511   1.1289   62.415   0.8901   62.857   0.8916 -0.4426651 1.259848 
1 1 1    1   12    8 o  167.185   1.2011  279.507   2.8543  278.287   5.6939  280.733   5.7236  166.819   1.6980  167.551   1.6994 -0.7314911 2.402293 
1 1 1    1   12    9 o  205.902   1.3961  423.957   4.0847  423.912   8.1794  424.001   8.1596  205.891   1.9768  205.913   1.9719 -0.2163696E-01 2.792171 
1 1 1    1   12   10 o   30.699   0.9541   9.4212   0.4232   9.7638   0.8615   9.0904   0.8318   31.247   1.3494   30.150   1.3492 1.096729 1.908230 
1 1 1    1   12   11 o  121.429   0.9790  147.428   1.6905  145.318   3.3371  149.596   3.4262  120.548   1.3763  122.309   1.3927 -1.761459 1.958013 
1 1 1    1   12   12 o  185.915   1.4309  345.633   3.7825  347.555   7.6249  343.742   7.5060  186.428   2.0339  185.403   2.0133 1.025314 2.861843 
1 1 1    1   12   13 o  291.831   2.0912  851.649   8.6745  850.498   17.319  852.805   17.379  291.633   2.9544  292.028   2.9605 -0.3952942 4.182479 
1 1 1    1   12   14 o  339.091   2.2148  1149.82   10.670  1151.80   21.439  1147.86   21.241  339.382   3.1439  338.800   3.1203 0.5811462 4.429526 
1 1 1    1   12   15 o   65.437   0.8221   42.793   0.7669   40.164   1.4953   45.561   1.5745   63.375   1.1689   67.499   1.1564 -4.123669 1.644265 
1 1 1    1   12   16 o  213.487   1.4566  455.767   4.4189  456.174   8.8527  455.362   8.8230  213.582   2.0625  213.392   2.0574 0.1901703 2.913210 
1 1 1    1   12   17 o  210.760   1.5501  444.196   4.6442  444.519   9.3182  443.875   9.2587  210.836   2.1983  210.684   2.1860 0.1527100 3.100196 
1 1 1    1   12   18 o  157.821   1.1237  248.984   2.5177  252.294   5.1988  245.877   4.8819  158.837   1.6282  156.805   1.5490 2.032913 2.247307 
1 1 1    1   12   19 f   61.568   0.6519   37.905   0.5719   37.590   1.1388   38.223   1.1487   61.310   0.9218   61.825   0.9221 -0.5146828 1.303813 
1 1 1    1   12   20 o  203.135   1.4934  412.592   4.3118  407.850   8.5161  417.456   8.7339  201.953   2.0975  204.317   2.1263 -2.364273 2.986756 
1 1 1    1   12   21 o  106.518   0.8221  113.460   1.2452  113.749   2.5053  113.175   2.4756  106.653   1.1681  106.383   1.1572 0.2695923 1.644287 
1 1 1    1   12   22 o   79.602   0.7494   63.369   0.8490   63.613   1.6735   63.118   1.7230   79.758   1.0423   79.447   1.0771 0.3109970 1.498838 
1 1 1    1   12   23 o  127.549   1.1212  162.685   2.0348  162.499   4.0402  162.875   4.0996  127.475   1.5750  127.622   1.5962 -0.1475067 2.242377 
1 1 1    1   12   24 o  218.257   1.7331  476.361   5.3795  477.068   10.744  475.652   10.774  218.419   2.4458  218.094   2.4562 0.3244019 3.466233 
1 1 1    1   12   25 o   68.119   0.8810   46.357   0.8552   45.046   1.6438   47.779   1.7824   67.116   1.2136   69.122   1.2775 -2.006081 1.762083 
1 1 1    1   12   26 o  135.189   1.1597  182.762   2.2305  184.303   4.4660  181.224   4.4561  135.758   1.6350  134.619   1.6450 1.139008 2.319319 
1 1 1    1   12   27 o   94.454   0.9130   89.214   1.2278   89.439   2.4756   88.993   2.4360   94.572   1.2999   94.336   1.2824 0.2358856 1.826018 
1 1 1    1   12   28 o  109.637   1.0121  120.208   1.5794  121.196   3.1490  119.215   3.1688  110.089   1.4210  109.186   1.4416 0.9031982 2.024214 
1 1 1    1   12   29 o  157.057   1.3064  246.665   2.9186  246.105   5.8028  247.233   5.8721  156.877   1.8387  157.237   1.8563 -0.3593903 2.612812 
1 1 1    1   12   30 o  102.238   1.3068  104.538   1.9062  107.263   3.8223  101.826   3.8025  103.568   1.8292  100.909   1.8669 2.658691 2.613630 
1 1 1    1   12   31 o   65.790   0.9247   43.275   0.8688   44.224   1.7626   42.353   1.7131   66.501   1.3123   65.079   1.3031 1.422371 1.849413 
1 1 1    1   12   32 o  156.875   1.3366  246.098   2.9831  244.500   5.9612  247.699   5.9711  156.365   1.8947  157.385   1.8857 -1.019424 2.673164 
1 1 1    1   12   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12   35 o   83.601   1.2843   69.891   1.5349   70.159   3.0697   69.624   3.0697   83.761   1.8128   83.441   1.8196 0.3198090 2.568545 
1 1 1    1   12   36 o   70.876   0.9035   50.242   0.9133   50.740   1.8022   49.730   1.8518   71.232   1.2540   70.519   1.3009 0.7125473 1.806925 
1 1 1    1   12   37 o   75.693   0.9195   57.287   0.9924   56.830   1.9508   57.761   2.0201   75.386   1.2829   76.000   1.3176 -0.6148605 1.839011 
1 1 1    1   12   38 o  210.399   1.6672  442.617   4.9870  446.975   10.140  438.399   9.8133  211.418   2.3847  209.380   2.3304 2.037903 3.334306 
1 1 1    1   12   39 o  120.202   1.5114  144.496   2.5919  146.189   5.1691  142.793   5.1988  120.909   2.1190  119.496   2.1558 1.412842 3.022894 
1 1 1    1   12   40 o   74.460   0.9694   55.459   1.0298   56.513   2.0399   54.384   2.0795   75.175   1.3447   73.746   1.3967 1.429634 1.938830 
1 1 1    1   12   41 o  285.556   2.2423  815.417   9.1049  814.374   18.102  816.473   18.319  285.372   3.1541  285.740   3.1878 -0.3675842 4.484519 
1 1 1    1   12   42 f  152.005   1.3561  231.044   2.9333  232.568   5.9216  229.548   5.8127  152.502   1.9293  151.508   1.9063 0.9934692 2.712216 
1 1 1    1   12   43 o  118.128   1.4865  139.541   2.5053  141.743   5.0304  137.356   4.9908  119.056   2.0942  117.199   2.1102 1.856796 2.972993 
1 1 1    1   12   44 o   84.525   0.9697   71.435   1.1681   70.822   2.2974   72.070   2.3766   84.156   1.3541   84.894   1.3884 -0.7380676 1.939344 
1 1 1    1   12   45 f  160.350   3.2831  256.663   7.4126  261.166   16.794  253.105   13.269  161.606   5.1152  159.093   4.1170 2.513428 6.566167 
1 1 1    1   12   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12   47 o   60.624   1.0500   36.758   0.9110   35.886   1.8220   37.629   1.8220   59.905   1.5019   61.343   1.4676 -1.437408 2.099911 
1 1 1    1   12   48 o   5.5994   3.9785   0.4027   0.4125   0.6239   0.7229   0.1089   0.9605   7.8984   3.7064   3.3004   7.0411 4.598026 7.957026 
1 1 1    1   12   49 o   90.868   1.0263   82.560   1.3290   81.903   2.6142   83.240   2.7034   90.500   1.4330   91.236   1.4697 -0.7355804 2.052659 
1 1 1    1   12   50 o   62.798   1.8090   39.444   1.6388   38.540   3.2876   40.342   3.2678   62.081   2.5937   63.516   2.5223 -1.434940 3.617916 
1 1 1    1   12   51 o   98.724   1.0926   97.463   1.5373   97.836   3.0896   97.093   3.0598   98.912   1.5496   98.536   1.5406 0.3761368 2.185139 
1 1 1    1   12   52 o   20.133   1.7078   4.0567   0.5149   4.2283   1.0199   3.8817   1.0398   20.563   2.3462   19.702   2.4823 0.8607559 3.415636 
1 1 1    1   12   53 o  103.060   1.1861  106.178   1.7419  108.194   3.5649  104.253   3.4064  104.016   1.6997  102.104   1.6547 1.912064 2.372154 
1 1 1    1   12   54 o   62.268   1.0502   38.764   0.9355   37.302   1.8418   40.273   1.9013   61.076   1.4897   63.461   1.4807 -2.385418 2.100381 
1 1 1    1   12   55 o   96.463   1.0987   93.073   1.5093   92.162   3.0896   93.944   2.9509   96.001   1.5959   96.925   1.5105 -0.9238968 2.197360 
1 1 1    1   12   56 o   26.378   1.6057   6.9510   0.6229   7.8724   1.2972   6.0999   1.1982   28.058   2.2236   24.698   2.3170 3.359880 3.211354 
1 1 1    1   12   57 o   13.526   4.5780   2.6890   0.4935   7.3179   1.3368  -0.0198   0.7823   27.052   2.3673   0.0000   8.8447 27.05157 9.156042 
1 1 1    1   12   58 o   52.221   1.0705   27.254   0.8016   25.974   1.5646   28.598   1.6438   50.965   1.5125   53.477   1.5154 -2.512531 2.141094 
1 1 1    1   12   59 o   29.319   1.1506   8.5965   0.4901   8.9716   0.9902   8.2289   0.9704   29.953   1.6098   28.686   1.6443 1.266537 2.301129 
1 1 1    1   12   60 f   64.554   1.1839   41.600   1.0741   42.303   2.4360   41.045   1.9211   65.041   1.8465   64.067   1.4821 0.9740753 2.367718 
1 1 1    1   12   61 o   42.883   1.3783   18.445   0.8422   17.824   1.8518   18.963   1.5448   42.219   2.1389   43.547   1.7390 -1.327778 2.756585 
1 1 1    1   12   62 o   88.706   1.4346   78.364   1.7810   81.338   4.0996   76.080   3.1490   90.188   2.2449   87.224   1.7868 2.963829 2.869166 
1 1 1    1   12   63 o   13.727   3.6543   1.9308   0.8261   1.4259   1.7032   2.4063   1.6042   11.941   5.7481   15.512   4.5140 -3.570903 7.308687 
1 1 1    1   13    0 o   84.911   1.0489   72.099   1.7923   72.099   1.7923   72.099   1.7923   84.911   1.0489   84.911   1.0489 -0.000000 0.000000 
1 1 1    1   13    1 o   21.891   1.0823   4.7943   0.3465   4.6838   0.7031   4.9017   0.6833   21.642   1.5675   22.140   1.4928 -0.4975872 2.164598 
1 1 1    1   13    2 o   90.915   0.7752   82.655   1.0026   82.645   2.0201   82.665   1.9904   90.910   1.1043   90.920   1.0881 -0.1088715E-01 1.550304 
1 1 1    1   13    3 o  120.272   0.9193  144.650   1.5719  145.149   3.1688  144.159   3.1193  120.478   1.3080  120.066   1.2920 0.4116669 1.838515 
1 1 1    1   13    4 o  121.160   0.9226  146.790   1.5892  147.645   3.2084  145.952   3.1490  121.509   1.3131  120.810   1.2963 0.6987915 1.845189 
1 1 1    1   13    5 o  112.253   0.8486  126.002   1.3536  125.701   2.6538  126.315   2.7628  112.117   1.1773  112.390   1.2225 -0.2734604 1.697208 
1 1 1    1   13    6 o  168.852   1.2038  285.110   2.8890  285.308   5.7830  284.912   5.7731  168.911   1.7033  168.793   1.7015 0.1172791 2.407557 
1 1 1    1   13    7 o  135.217   1.0240  182.824   1.9667  183.383   4.0402  182.293   3.8322  135.419   1.4836  135.016   1.4118 0.4027710 2.047989 
1 1 1    1   13    8 o  179.307   1.3514  321.370   3.4374  317.956   6.5950  325.086   7.1792  178.313   1.8398  180.301   1.9800 -1.988129 2.702834 
1 1 1    1   13    9 o  192.051   1.4574  368.722   3.9660  366.478   7.5555  371.202   8.3477  191.436   1.9633  192.666   2.1543 -1.229736 2.914745 
1 1 1    1   13   10 o   25.738   1.0639   6.6229   0.3984   6.7237   0.8120   6.5257   0.7823   25.930   1.5211   25.545   1.4878 0.3847427 2.127792 
1 1 1    1   13   11 o   58.246   0.7389   33.925   0.6136   33.936   1.2576   33.916   1.1982   58.254   1.0696   58.237   1.0198 0.1700211E-01 1.477834 
1 1 1    1   13   12 o  107.899   0.9117  116.408   1.3968  116.809   2.9014  116.036   2.6935  108.078   1.3340  107.720   1.2430 0.3579178 1.823403 
1 1 1    1   13   13 f  146.572   1.2574  214.899   2.6147  213.367   5.4562  216.308   5.0205  146.071   1.8559  147.074   1.6970 -1.003265 2.514777 
1 1 1    1   13   14 o  107.504   1.0300  115.538   1.5619  115.977   3.3965  115.165   2.8915  107.693   1.5656  107.315   1.3389 0.3776550 2.059987 
1 1 1    1   13   15 o  163.461   1.3447  267.197   3.1267  267.771   6.2484  266.622   6.2583  163.637   1.8982  163.286   1.9053 0.3513489 2.689468 
1 1 1    1   13   16 o  204.377   1.5563  417.782   4.5185  414.138   9.2290  421.278   8.8527  203.504   2.2550  205.251   2.1454 -1.746674 3.112519 
1 1 1    1   13   17 o   55.681   0.6579   30.996   0.5221   31.361   1.0695   30.648   1.0199   56.001   0.9469   55.361   0.9136 0.6402321 1.315784 
1 1 1    1   13   18 o   85.088   0.8441   72.370   1.0207   73.159   2.1290   71.644   1.9607   85.533   1.2356   84.643   1.1504 0.8902969 1.688249 
1 1 1    1   13   19 o   63.529   0.7434   40.343   0.6728   41.006   1.3863   39.719   1.3071   64.036   1.0735   63.023   1.0286 1.013168 1.486747 
1 1 1    1   13   20 o  180.002   1.4620  323.997   3.7428  322.987   7.4169  325.027   7.5555  179.718   2.0518  180.285   2.0834 -0.5666351 2.924094 
1 1 1    1   13   21 o   42.949   0.9470   18.368   0.5800   17.339   1.0695   19.587   1.2675   41.640   1.2650   44.257   1.4095 -2.616894 1.893909 
1 1 1    1   13   22 o   45.514   0.6850   20.713   0.4456   20.429   0.8813   21.003   0.9011   45.198   0.9647   45.829   0.9728 -0.6309547 1.370002 
1 1 1    1   13   23 o   93.807   0.8622   88.001   1.1511   88.488   2.2875   87.508   2.3172   94.068   1.2081   93.545   1.2304 0.5225296 1.724370 
1 1 1    1   13   24 o   79.044   0.8920   62.478   1.0050   62.365   1.9904   62.593   2.0300   78.972   1.2503   79.116   1.2727 -0.1440659 1.784086 
1 1 1    1   13   25 o   90.600   1.2214   82.056   1.5776   81.210   3.0499   82.962   3.2678   90.116   1.6766   91.084   1.7765 -0.9672852 2.442762 
1 1 1    1   13   26 o  191.402   1.5514  366.335   4.2231  364.656   8.3774  368.043   8.5161  190.960   2.1811  191.844   2.2068 -0.8846893 3.102757 
1 1 1    1   13   27 o  168.806   1.4103  284.931   3.3860  286.912   6.8624  283.001   6.6841  169.385   2.0137  168.226   1.9751 1.158569 2.820609 
1 1 1    1   13   28 o   73.780   0.9847   54.396   1.0363   52.760   2.0102   56.137   2.1389   72.636   1.3708   74.924   1.4140 -2.288368 1.969420 
1 1 1    1   13   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   31 o   45.669   4.0326   24.767   1.9667   30.183   2.8915   13.249   6.1494   54.939   2.5714   36.400   7.6443 18.53888 8.065228 
1 1 1    1   13   32 o  167.838   1.4008  281.692   3.3444  280.505   6.6544  282.892   6.7237  167.483   1.9750  168.194   1.9871 -0.7109528 2.801582 
1 1 1    1   13   33 o   47.336   0.9805   22.408   0.6659   22.003   1.3269   22.815   1.3368   46.908   1.3937   47.765   1.3795 -0.8576889 1.960939 
1 1 1    1   13   34 o  106.743   1.0780  113.945   1.6388  114.809   3.2678  113.076   3.2876  107.149   1.5142  106.337   1.5348 0.8117294 2.155983 
1 1 1    1   13   35 o  156.753   1.3519  245.702   3.0150  244.055   5.9711  247.382   6.0900  156.223   1.8996  157.284   1.9242 -1.061295 2.703870 
1 1 1    1   13   36 o  177.923   1.5149  316.565   3.8347  315.728   7.6645  317.402   7.6744  177.687   2.1438  178.158   2.1409 -0.4702911 3.029770 
1 1 1    1   13   37 o   99.464   1.2561   97.226   1.7024  108.738   4.2679   89.587   2.8321  104.278   2.0267   94.650   1.4844 9.627220 2.512210 
1 1 1    1   13   38 o  169.833   1.4355  288.393   3.4674  291.111   7.0505  285.764   6.8228  170.620   2.0538  169.045   2.0061 1.574280 2.870986 
1 1 1    1   13   39 o   91.452   0.9501   83.635   1.2378   83.844   2.4855   83.428   2.4657   91.566   1.3473   91.339   1.3399 0.2273865 1.900166 
1 1 1    1   13   40 o  291.537   2.2217  849.945   9.2092  846.963   18.458  852.914   18.379  291.026   3.1541  292.047   3.1298 -1.020691 4.443424 
1 1 1    1   13   41 f   94.275   1.0373   88.845   1.3928   90.359   2.8618   87.409   2.7133   95.058   1.4936   93.493   1.4400 1.565063 2.074665 
1 1 1    1   13   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   44 o   44.206   2.7045   25.579   1.2215   38.520   2.0696   6.9416   2.9806   62.065   1.6455   26.347   5.1526 35.71788 5.409011 
1 1 1    1   13   45 o  128.132   1.2672  164.177   2.3122  164.053   4.6343  164.301   4.6145  128.083   1.7965  128.180   1.7876 -0.9660339E-01 2.534322 
1 1 1    1   13   46 o   89.609   1.0023   80.283   1.2788   79.764   2.4855   80.833   2.6340   89.311   1.3808   89.907   1.4531 -0.5967331 2.004550 
1 1 1    1   13   47 o   48.659   1.2092   23.677   0.8466   23.756   1.6834   23.597   1.7032   48.740   1.6974   48.577   1.7226 0.1628036 2.418322 
1 1 1    1   13   48 f   26.322   1.2943   6.9390   0.4976   6.4564   1.0001   7.4169   0.9902   25.409   1.8972   27.234   1.7611 -1.824604 2.588608 
1 1 1    1   13   49 o   38.310   1.2687   14.683   0.7030   15.131   1.3962   14.230   1.4160   38.898   1.7551   37.722   1.8324 1.176079 2.537370 
1 1 1    1   13   50 o   24.119   1.4242   5.8232   0.5038   5.7038   1.0596   5.9315   0.9605   23.883   2.1238   24.355   1.8980 -0.4721546 2.848345 
1 1 1    1   13   51 o  104.054   1.1171  108.275   1.6560  108.065   3.3470  108.481   3.2777  103.954   1.5976  104.154   1.5618 -0.1998444 2.234139 
1 1 1    1   13   52 o   4.1330   5.0653   0.0975   0.4506  -0.2179   0.6932   0.6833   1.2873   0.0000   8.3257   8.2660   5.7717 -8.265990 10.13064 
1 1 1    1   13   53 o   55.694   1.0219   31.034   0.8136   30.589   1.6834   31.450   1.5745   55.307   1.5015   56.080   1.3866 -0.7734375 2.043830 
1 1 1    1   13   54 o   42.951   1.1361   18.443   0.6951   18.508   1.5250   18.389   1.2774   43.020   1.7373   42.882   1.4644 0.1383324 2.272177 
1 1 1    1   13   55 o   54.002   1.2266   29.161   0.9481   29.202   2.0003   29.123   1.8022   54.039   1.8201   53.966   1.6447 0.7334518E-01 2.453164 
1 1 1    1   13   56 o   7.3689   4.8656   0.5510   0.7292   0.4852   1.6339   0.6040   1.3170   6.9658   7.5914   7.7720   6.0882 -0.8062859 9.731186 
1 1 1    1   13   57 o   12.575   2.2036   1.5766   0.4393   1.4458   0.8318   1.7230   0.9308   12.024   3.0676   13.126   3.1642 -1.102440 4.407127 
1 1 1    1   13   58 o   34.921   1.2708   12.196   0.6436   12.289   1.2774   12.101   1.2972   35.056   1.7769   34.786   1.8171 0.2693901 2.541533 
1 1 1    1   13   59 o   92.411   1.7786   85.436   2.3527   84.170   4.8324   86.636   4.5848   91.744   2.5969   93.079   2.4311 -1.334091 3.557248 
1 1 1    1   13   60 o   8.7988   3.8638   0.7873   0.6232   0.6239   1.2873   0.9407   1.2081   7.8984   5.9261   9.6991   4.9597 -1.800689 7.727693 
1 1 1    1   13   61 o   26.527   1.8016   6.9861   0.6980   7.5456   1.5844   6.5455   1.2477   27.469   2.7466   25.584   2.3321 1.885160 3.603150 
1 1 1    1   13   62 o   43.818   5.4859   19.069   3.5926   20.112   8.5260   18.310   6.2088   44.846   8.6681   42.790   6.7264 2.056511 10.97177 
1 1 1    1   14    0 o  277.118   2.8865  767.941   16.081  767.941   16.081  767.941   16.081  277.118   2.8865  277.118   2.8865 -0.000000 0.000000 
1 1 1    1   14    1 o   70.917   0.6695   50.254   0.6747   51.433   1.4061   49.165   1.2972   71.717   0.9737   70.118   0.9190 1.598793 1.338923 
1 1 1    1   14    2 o  170.029   1.3646  289.090   3.2998  287.487   6.5554  290.715   6.6445  169.554   1.9222  170.504   1.9375 -0.9492950 2.729253 
1 1 1    1   14    3 o   67.503   0.8380   45.566   0.8070   45.630   1.6141   45.502   1.6141   67.550   1.1844   67.455   1.1860 0.9535217E-01 1.676091 
1 1 1    1   14    4 o   75.363   0.7772   56.796   0.8342   56.691   1.6834   56.899   1.6537   75.294   1.1097   75.432   1.0883 -0.1379623 1.554314 
1 1 1    1   14    5 o  161.586   1.4233  261.078   3.2723  263.513   6.6247  258.700   6.4663  162.331   2.0278  160.842   1.9977 1.489182 2.846581 
1 1 1    1   14    6 o   77.423   0.8539   59.961   0.9381   59.622   1.9805   60.266   1.7824   77.216   1.2720   77.631   1.1396 -0.4156799 1.707829 
1 1 1    1   14    7 o  123.986   0.9814  153.673   1.7294  151.190   3.3767  156.280   3.5451  122.959   1.3655  125.012   1.4099 -2.052582 1.962798 
1 1 1    1   14    8 o  171.887   1.5252  295.447   3.7306  294.359   7.4169  296.547   7.5060  171.569   2.1480  172.206   2.1658 -0.6365814 3.050348 
1 1 1    1   14    9 o  119.147   1.2518  141.922   2.1135  141.337   3.9808  142.585   4.5056  118.885   1.6626  119.409   1.8720 -0.5235977 2.503673 
1 1 1    1   14   10 o   52.258   0.7297   27.297   0.5442   27.816   1.1190   26.806   1.0596   52.741   1.0504   51.774   1.0133 0.9664116 1.459486 
1 1 1    1   14   11 o   39.819   0.9583   15.892   0.5462   16.567   1.0497   15.161   1.1388   40.702   1.2696   38.937   1.4359 1.765648 1.916687 
1 1 1    1   14   12 o   95.062   1.1607   90.322   1.5590   89.795   2.8816   90.944   3.3965   94.760   1.5085   95.364   1.7645 -0.6041718 2.321397 
1 1 1    1   14   13 o   70.465   1.0474   49.659   1.0546   50.275   2.0993   49.037   2.1191   70.905   1.4652   70.026   1.4971 0.8783035 2.094799 
1 1 1    1   14   14 o   33.754   1.0947   11.366   0.5331   12.061   1.1289   10.744   1.0100   34.729   1.5889   32.778   1.5061 1.950932 2.189301 
1 1 1    1   14   15 o   58.757   0.8790   34.514   0.7365   34.797   1.5349   34.252   1.4160   58.989   1.2869   58.526   1.1975 0.4634628 1.757914 
1 1 1    1   14   16 o   94.271   0.9349   88.867   1.2551   90.092   2.5251   87.656   2.4954   94.917   1.3210   93.625   1.3233 1.292015 1.869796 
1 1 1    1   14   17 o   45.671   0.7801   20.851   0.5098   21.558   1.0398   20.171   1.0001   46.430   1.1065   44.912   1.1000 1.517735 1.560224 
1 1 1    1   14   18 o   71.341   0.8469   50.871   0.8605   50.116   1.6636   51.681   1.7824   70.793   1.1654   71.889   1.2292 -1.096558 1.693831 
1 1 1    1   14   19 o  124.744   1.0775  155.380   1.9031  151.685   3.5748  159.587   4.0699  123.160   1.4428  126.328   1.6007 -3.167328 2.154985 
1 1 1    1   14   20 o  172.415   1.2977  297.271   3.1811  296.765   6.3672  297.775   6.3573  172.269   1.8382  172.562   1.8323 -0.2929230 2.595489 
1 1 1    1   14   21 o  162.378   1.4647  263.780   3.3782  260.463   6.9812  266.890   6.5455  161.389   2.1486  163.368   1.9912 -1.978928 2.929337 
1 1 1    1   14   22 o  136.071   1.1308  185.167   2.1880  184.303   4.4363  186.007   4.3174  135.758   1.6242  136.384   1.5737 -0.6258545 2.261549 
1 1 1    1   14   23 o  151.657   1.4811  229.999   3.1984  230.320   6.3771  229.676   6.4168  151.763   2.0867  151.551   2.1024 0.2122192 2.962181 
1 1 1    1   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   27 o   97.675   1.1218   95.401   1.5621   94.627   3.1094   96.182   3.1391   97.277   1.5853   98.072   1.5875 -0.7958450 2.243520 
1 1 1    1   14   28 o  141.560   1.2022  200.376   2.4206  201.722   4.9116  199.068   4.7730  142.029   1.7187  141.092   1.6814 0.9373474 2.404383 
1 1 1    1   14   29 o  161.149   1.3198  259.689   3.0252  260.493   6.0603  258.888   6.0405  161.398   1.8666  160.900   1.8663 0.4977417 2.639560 
1 1 1    1   14   30 o   44.764   1.2882   20.042   0.8318   19.429   1.6636   20.656   1.6636   44.078   1.8484   45.449   1.7947 -1.371536 2.576344 
1 1 1    1   14   31 o  155.124   1.3693  240.633   3.0227  240.747   6.0405  240.520   6.0504  155.160   1.9345  155.087   1.9385 0.7341003E-01 2.738618 
1 1 1    1   14   32 o   95.814   0.9723   91.791   1.3266   92.746   2.6935   90.864   2.6142   96.305   1.3884   95.323   1.3615 0.9818268 1.944583 
1 1 1    1   14   33 o   95.381   0.9785   90.930   1.3281   89.290   2.5746   92.677   2.7430   94.493   1.3527   96.269   1.4143 -1.775314 1.956980 
1 1 1    1   14   34 o   55.349   1.0521   30.643   0.8342   30.034   1.6834   31.242   1.6537   54.803   1.5149   55.895   1.4602 -1.091343 2.104108 
1 1 1    1   14   35 o  119.736   1.3532  143.366   2.3097  143.120   4.6046  143.615   4.6343  119.632   1.9092  119.839   1.9182 -0.2067566 2.706427 
1 1 1    1   14   36 o   25.990   1.4958   6.7570   0.5719   7.0703   1.1487   6.4465   1.1388   26.590   2.0787   25.390   2.1514 1.200176 2.991610 
1 1 1    1   14   37 o  172.334   1.4550  296.994   3.5673  295.607   7.1396  298.379   7.1297  171.932   2.0639  172.737   2.0516 -0.8044434 2.910098 
1 1 1    1   14   38 o   45.387   1.3078   20.597   0.8564   21.043   1.7329   20.161   1.6933   45.872   1.8515   44.901   1.8476 0.9708900 2.615640 
1 1 1    1   14   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   41 o   90.493   1.1065   81.868   1.4279   80.318   2.8024   83.477   2.9113   89.621   1.5501   91.366   1.5796 -1.745361 2.213077 
1 1 1    1   14   42 o  122.750   1.1842  150.674   2.0695  150.566   4.1095  150.784   4.1689  122.705   1.6633  122.794   1.6859 -0.8873749E-01 2.368306 
1 1 1    1   14   43 o   46.722   0.9967   21.827   0.6681   21.696   1.3071   21.964   1.3665   46.579   1.3826   46.865   1.4359 -0.2861214 1.993361 
1 1 1    1   14   44 o   74.907   1.0185   56.104   1.0889   55.652   2.1389   56.572   2.2181   74.600   1.4201   75.215   1.4604 -0.6147079 2.036977 
1 1 1    1   14   45 o   36.488   1.0809   13.314   0.5692   13.299   1.1190   13.329   1.1586   36.468   1.5032   36.508   1.5537 -0.4071045E-01 2.161840 
1 1 1    1   14   46 o   51.244   1.1448   26.276   0.8407   26.687   1.6240   25.835   1.7428   51.659   1.5486   50.829   1.6864 0.8309326 2.289603 
1 1 1    1   14   47 o   56.520   1.6569   31.946   1.3514   31.896   2.7430   31.995   2.6637   56.476   2.3783   56.564   2.3076 -0.8760071E-01 3.313820 
1 1 1    1   14   48 o   72.436   1.1403   52.272   1.1643   54.463   2.6142   50.512   2.0993   73.799   1.7504   71.072   1.4619 2.727287 2.280571 
1 1 1    1   14   49 o   14.089   3.2634   2.0317   0.7062   1.7824   1.7626   2.1983   1.1784   13.351   5.4776   14.827   3.5491 -1.476001 6.526831 
1 1 1    1   14   50 o   74.485   0.9895   55.471   1.0518   56.236   2.1389   54.731   2.0696   74.991   1.4128   73.980   1.3858 1.010376 1.978998 
1 1 1    1   14   51 o   36.684   1.3667   13.445   0.7270   12.952   1.4061   13.972   1.5052   35.989   1.9032   37.380   1.9619 -1.390163 2.733351 
1 1 1    1   14   52 o   42.466   1.1127   18.007   0.6797   17.052   1.3071   19.042   1.4160   41.294   1.5535   43.638   1.5934 -2.343517 2.225368 
1 1 1    1   14   53 o   71.485   0.9895   51.100   1.0098   50.978   1.9904   51.225   2.0498   71.399   1.3805   71.572   1.4179 -0.1731567 1.978980 
1 1 1    1   14   54 o   13.397   3.0827   1.8290   0.6678   1.4160   1.3764   2.2181   1.2972   11.900   4.8109   14.893   3.8559 -2.993652 6.165456 
1 1 1    1   14   55 o   67.451   1.1134   45.497   1.0742   45.492   2.1785   45.502   2.1191   67.447   1.5961   67.455   1.5529 -0.7339478E-02 2.226880 
1 1 1    1   14   56 o   61.479   1.0109   37.806   0.8884   37.352   1.8121   38.243   1.7428   61.116   1.4650   61.841   1.3934 -0.7248192 2.021825 
1 1 1    1   14   57 o   45.175   1.2915   20.409   0.8417   20.706   1.6834   20.112   1.6834   45.504   1.8136   44.846   1.8392 0.6576042 2.582957 
1 1 1    1   14   58 o   8.3622   4.3431   0.7526   0.6734   1.1388   1.3467   0.3664   1.3467   10.671   5.0941   6.0530   7.0356 4.618340 8.686187 
1 1 1    1   14   59 o   69.531   1.5596   48.361   1.5567   47.650   3.1688   49.047   3.0598   69.029   2.2583   70.033   2.1515 -1.004036 3.119122 
1 1 1    1   14   60 o   54.440   3.7960   29.348   3.0056   32.133   6.9812   27.242   5.2780   56.686   5.8553   52.193   4.8325 4.492840 7.591950 
1 1 1    1   15    0 o   89.416   1.0952   79.952   1.9706   79.952   1.9706   79.952   1.9706   89.416   1.0952   89.416   1.0952 -0.000000 0.000000 
1 1 1    1   15    1 o   74.524   0.9653   55.529   1.0209   55.404   1.9211   55.671   2.1785   74.434   1.2795   74.613   1.4459 -0.1793823 1.930687 
1 1 1    1   15    2 o   97.676   0.9638   95.340   1.3349   96.628   2.8321   94.192   2.5251   98.299   1.4301   97.052   1.2923 1.246979 1.927519 
1 1 1    1   15    3 o   52.182   0.8167   27.240   0.6088   26.717   1.2378   27.747   1.1982   51.688   1.1838   52.675   1.1253 -0.9867973 1.633332 
1 1 1    1   15    4 o  109.861   1.0561  120.659   1.6489  121.681   3.4262  119.710   3.1787  110.309   1.5422  109.412   1.4431 0.8968582 2.112112 
1 1 1    1   15    5 o   97.142   1.0444   94.362   1.4457   95.558   2.9113   93.182   2.8717   97.754   1.4779   96.531   1.4762 1.223244 2.088861 
1 1 1    1   15    6 o   32.745   1.0612   10.709   0.5011   11.002   1.0596   10.447   0.9506   33.169   1.5605   32.322   1.4386 0.8467407 2.122419 
1 1 1    1   15    7 o   56.283   1.1345   31.588   0.9114   33.262   1.9607   30.133   1.7032   57.673   1.6755   54.894   1.5301 2.779823 2.268982 
1 1 1    1   15    8 o  168.962   1.7363  285.444   4.1782  294.101   8.4567  276.990   8.2586  171.494   2.4481  166.430   2.4629 5.063675 3.472610 
1 1 1    1   15    9 o   93.967   0.9489   88.285   1.2697   89.755   2.5746   86.854   2.5053   94.739   1.3492   93.195   1.3346 1.543839 1.897724 
1 1 1    1   15   10 o   89.584   0.8019   80.241   1.0223   81.725   2.0696   78.793   2.0201   90.402   1.1375   88.766   1.1307 1.635963 1.603861 
1 1 1    1   15   11 o   59.669   2.1712   35.602   1.8702   35.569   3.5352   35.639   3.9709   59.640   2.8935   59.698   3.2380 -0.5808258E-01 4.342474 
1 1 1    1   15   12 o   36.319   1.8147   13.156   0.9624   12.338   1.8220   14.071   2.0399   35.126   2.5043   37.512   2.6270 -2.385700 3.629432 
1 1 1    1   15   13 o   73.949   0.9246   54.644   0.9738   55.859   2.0300   53.522   1.8716   74.739   1.3459   73.159   1.2681 1.580116 1.849225 
1 1 1    1   15   14 o   31.334   1.1452   9.8163   0.5182   9.8529   1.0992   9.7836   0.9803   31.389   1.7046   31.279   1.5297 0.1106091 2.290318 
1 1 1    1   15   15 o  144.977   1.4986  210.192   3.0939  210.792   6.0999  209.574   6.2781  145.187   2.0857  144.767   2.1524 0.4200592 2.997141 
1 1 1    1   15   16 o  195.051   1.6034  380.442   4.4486  378.282   8.8627  382.619   8.9320  194.495   2.2652  195.607   2.2700 -1.111816 3.206847 
1 1 1    1   15   17 o   62.743   1.0743   39.619   0.9498   36.748   2.0597   42.075   1.7626   60.620   1.6757   64.865   1.3447 -4.245502 2.148558 
1 1 1    1   15   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   22 o   31.076   1.5709   9.9169   0.6896   11.843   1.2873   7.6942   1.4854   34.414   1.8221   27.738   2.5594 6.675695 3.141722 
1 1 1    1   15   23 o   83.134   0.9717   69.128   1.1503   68.594   2.3667   69.634   2.2379   82.821   1.4167   83.447   1.3303 -0.6253433 1.943382 
1 1 1    1   15   24 o   67.188   0.8394   45.133   0.8044   43.382   1.5844   46.937   1.6339   65.865   1.1920   68.511   1.1822 -2.645531 1.678824 
1 1 1    1   15   25 o   80.623   0.9417   64.916   1.0777   66.514   2.2974   63.504   2.0300   81.556   1.3965   79.689   1.2637 1.866928 1.883362 
1 1 1    1   15   26 o   92.646   0.9231   85.822   1.2177   85.072   2.3964   86.597   2.4756   92.234   1.2901   93.057   1.3208 -0.8230133 1.846262 
1 1 1    1   15   27 o  121.556   1.1346  147.762   1.9631  147.269   3.9511  148.249   3.9015  121.354   1.6171  121.757   1.5918 -0.4032440 2.269108 
1 1 1    1   15   28 o  124.202   1.1176  154.259   1.9755  153.170   3.9313  155.359   3.9709  123.762   1.5782  124.643   1.5828 -0.8809891 2.235177 
1 1 1    1   15   29 o   51.491   1.0225   26.514   0.7551   26.588   1.5052   26.439   1.5151   51.564   1.4394   51.419   1.4527 0.1442337 2.045089 
1 1 1    1   15   30 o  187.654   1.5073  352.139   4.0229  352.347   8.0408  351.931   8.0507  187.709   2.1297  187.598   2.1336 0.1108246 3.014618 
1 1 1    1   15   31 o  149.839   1.2716  224.514   2.7107  225.171   5.4463  223.864   5.3968  150.057   1.8039  149.621   1.7928 0.4361725 2.543239 
1 1 1    1   15   32 o  119.638   1.1380  143.128   1.9383  144.090   3.9015  142.179   3.8520  120.037   1.6143  119.239   1.6045 0.7987213 2.276011 
1 1 1    1   15   33 o  109.004   1.1018  118.820   1.7106  118.611   3.4361  119.027   3.4064  108.909   1.5663  109.099   1.5501 -0.1907654 2.203665 
1 1 1    1   15   34 o   86.373   0.9233   74.594   1.1359   74.050   2.2280   75.159   2.3172   86.052   1.2850   86.694   1.3263 -0.6420212 1.846657 
1 1 1    1   15   35 o  106.402   4.7297   0.0000   0.0000  ?   ?   113.214   10.289  ?   ?   106.402   4.7297      ?      ? 
1 1 1    1   15   36 o  136.016   3.9017  178.301   7.0101  213.466   19.508  158.577   10.942  146.105   6.5300  125.927   4.2722 20.17739 7.803360 
1 1 1    1   15   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   38 o   66.299   1.0472   43.949   0.9922   43.630   1.9409   44.284   2.0300   66.053   1.4532   66.546   1.5082 -0.4928894 2.094358 
1 1 1    1   15   39 o   36.608   1.1603   13.405   0.6139   13.685   1.2180   13.121   1.2378   36.993   1.6111   36.222   1.6701 0.7709198 2.320572 
1 1 1    1   15   40 o   89.965   1.1240   80.940   1.4370   80.893   3.0301   80.982   2.7331   89.940   1.6690   89.990   1.5059 -0.4953003E-01 2.248008 
1 1 1    1   15   41 o  104.061   1.1923  108.215   1.7626  109.758   3.7233  106.827   3.3470  104.766   1.7622  103.357   1.6067 1.408356 2.384645 
1 1 1    1   15   42 o  123.553   1.2412  152.712   2.1763  151.447   4.5650  153.864   4.1590  123.064   1.8410  124.042   1.6653 -0.9777985 2.482395 
1 1 1    1   15   43 o   38.848   1.3192   15.036   0.7394   16.319   1.5844   13.913   1.3863   40.397   1.9156   37.300   1.8142 3.097012 2.638369 
1 1 1    1   15   44 o   47.379   1.0441   22.443   0.7103   22.092   1.3962   22.805   1.4458   47.002   1.4625   47.755   1.4905 -0.7524185 2.088175 
1 1 1    1   15   45 o   13.867   2.9057   1.9338   0.6510   2.1785   1.2873   1.6834   1.3170   14.760   3.8569   12.975   4.3471 1.785216 5.811486 
1 1 1    1   15   46 o   43.841   1.1178   19.220   0.7055   19.270   1.4160   19.171   1.4061   43.898   1.5843   43.785   1.5773 0.1129341 2.235617 
1 1 1    1   15   47 o   34.443   1.2407   11.866   0.6175   11.794   1.2972   11.932   1.1784   34.342   1.8394   34.543   1.6655 -0.2012520 2.481402 
1 1 1    1   15   48 o   75.082   1.0779   56.375   1.1561   56.790   2.3073   55.958   2.3172   75.359   1.5156   74.805   1.5331 0.5539246 2.155779 
1 1 1    1   15   49 o   36.259   1.2772   13.152   0.6709   12.725   1.3467   13.576   1.3368   35.672   1.8402   36.846   1.7715 -1.174347 2.554321 
1 1 1    1   15   50 o   72.414   1.1479   52.427   1.1870   52.116   2.2974   52.760   2.4558   72.192   1.5740   72.636   1.6713 -0.4444275 2.295766 
1 1 1    1   15   51 o   59.310   1.0124   35.159   0.8574   34.728   1.6438   35.629   1.7923   58.930   1.3786   59.690   1.4830 -0.7596664 2.024750 
1 1 1    1   15   52 o   44.015   1.2667   19.365   0.8042   18.725   1.5745   20.033   1.6438   43.273   1.7825   44.758   1.8001 -1.484840 2.533355 
1 1 1    1   15   53 o   23.098   1.9505   5.3473   0.6734   4.8423   1.3467   5.8523   1.3467   22.005   2.8725   24.192   2.6395 -2.186398 3.901059 
1 1 1    1   15   54 o   33.234   1.2818   11.038   0.6185   11.576   1.2675   10.526   1.2081   34.023   1.8143   32.444   1.8112 1.579201 2.563666 
1 1 1    1   15   55 o   63.972   1.1192   40.899   1.0234   41.630   2.1290   40.224   1.9706   64.521   1.6293   63.422   1.5350 1.099033 2.238462 
1 1 1    1   15   56 o   69.267   1.4796   47.893   1.4408   47.264   2.5647   48.700   3.2876   68.749   1.8406   69.785   2.3170 -1.036453 2.959161 
1 1 1    1   15   57 o   40.699   2.6164   16.443   1.4058   16.131   2.1884   17.002   3.9313   40.163   2.6378   41.234   4.5193 -1.070564 5.232816 
1 1 1    1   16    0 o   64.152   0.9348   41.154   1.2081   41.154   1.2081   41.154   1.2081   64.152   0.9348   64.152   0.9348 -0.000000 0.000000 
1 1 1    1   16    1 o   66.168   0.9209   43.753   0.8652   44.254   1.8518   43.313   1.6240   66.524   1.3775   65.813   1.2224 0.7108688 1.841734 
1 1 1    1   16    2 o   47.324   2.2203   22.811   1.3572   23.875   2.1389   20.963   3.7134   48.862   2.1418   45.786   3.8899 3.075947 4.440609 
1 1 1    1   16    3 o   79.444   0.9709   63.121   1.0974   62.920   2.2875   63.306   2.1092   79.322   1.4290   79.565   1.3146 -0.2430573 1.941711 
1 1 1    1   16    4 o   96.826   1.9353   93.262   2.3703   92.063   3.6639   95.459   6.7138   95.949   1.8907   97.703   3.3775 -1.753929 3.870629 
1 1 1    1   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16   13 o   48.522   0.8699   23.558   0.6039   24.152   1.1883   22.944   1.2279   49.145   1.1945   47.900   1.2650 1.244888 1.739836 
1 1 1    1   16   14 o  186.650   1.3808  348.380   3.6639  349.020   7.3476  347.743   7.3080  186.821   1.9562  186.479   1.9493 0.3422089 2.761621 
1 1 1    1   16   15 o   62.386   0.8835   38.856   0.7847   37.609   1.4854   40.253   1.6636   61.326   1.1993   63.445   1.2978 -2.119022 1.767073 
1 1 1    1   16   16 o  113.813   1.0574  129.530   1.7131  130.900   3.4460  128.177   3.4064  114.411   1.4962  113.215   1.4945 1.196327 2.114773 
1 1 1    1   16   17 o   81.107   0.8973   65.777   1.0371   66.584   2.0993   64.989   2.0498   81.599   1.2764   80.616   1.2615 0.9828262 1.794555 
1 1 1    1   16   18 o   44.628   0.8703   19.880   0.5557   18.933   1.0596   20.924   1.1685   43.513   1.2010   45.743   1.2599 -2.229996 1.740581 
1 1 1    1   16   19 o  150.398   1.3590  226.195   2.9086  226.280   5.8721  226.111   5.7632  150.426   1.9393  150.370   1.9043 0.5596924E-01 2.717957 
1 1 1    1   16   20 o  105.105   1.0814  110.476   1.6190  108.867   3.2381  112.085   3.2381  104.339   1.5403  105.870   1.5184 -1.530983 2.162898 
1 1 1    1   16   21 o  118.582   1.2441  140.612   2.1017  141.882   4.2283  139.357   4.1788  119.114   1.7619  118.049   1.7569 1.064720 2.488132 
1 1 1    1   16   22 o  144.484   1.2643  208.749   2.5993  211.931   5.2285  205.604   5.1691  145.579   1.7848  143.389   1.7913 2.189728 2.528679 
1 1 1    1   16   23 o  101.930   0.9734  103.983   1.4110   99.262   2.8420  108.639   2.8024   99.630   1.4162  104.230   1.3358 -4.599998 1.946766 
1 1 1    1   16   24 o   23.410   1.6253   5.4810   0.5644   5.5949   1.1289   5.3671   1.1289   23.653   2.2767   23.167   2.3202 0.4864445 3.250649 
1 1 1    1   16   25 o   38.407   1.0414   14.674   0.5737   16.666   1.2378   12.952   1.0695   40.824   1.4889   35.989   1.4563 4.834335 2.082709 
1 1 1    1   16   26 o   89.918   0.8989   80.850   1.1511   80.417   2.2875   81.289   2.3172   89.676   1.2665   90.160   1.2760 -0.4845581 1.797800 
1 1 1    1   16   27 o   54.459   0.9872   29.656   0.7695   29.598   1.5052   29.717   1.5745   54.404   1.3662   54.513   1.4255 -0.1091003 1.974439 
1 1 1    1   16   28 o  139.624   1.2211  194.913   2.4254  192.196   4.7730  197.721   4.9314  138.635   1.7109  140.613   1.7427 -1.978714 2.442161 
1 1 1    1   16   29 o  105.594   1.0160  111.504   1.5274  112.927   3.0598  110.085   3.0499  106.267   1.4301  104.921   1.4435 1.345718 2.031952 
1 1 1    1   16   30 f   29.572   1.6620   8.7654   0.7190   9.1201   1.3764   8.3774   1.5052   30.200   2.1988   28.944   2.4928 1.255730 3.324006 
1 1 1    1   16   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16   32 o  107.342   4.1582  115.249   6.4833  117.482   12.883  112.986   13.051  108.389   5.7884  106.295   5.9715 2.094101 8.316493 
1 1 1    1   16   33 o   37.665   2.3457   14.244   1.2752   14.656   2.2875   13.725   2.8816   38.283   2.8793   37.047   3.7040 1.235672 4.691458 
1 1 1    1   16   34 o  144.630   1.3483  208.971   2.7606  212.565   5.9117  205.822   5.1790  145.796   2.0135  143.465   1.7937 2.331299 2.696605 
1 1 1    1   16   35 o   61.678   1.1023   38.276   0.9533   36.015   2.1191   40.125   1.7329   60.013   1.7403   63.344   1.3534 -3.331398 2.204642 
1 1 1    1   16   36 o   89.677   1.1433   80.411   1.4629   79.427   2.8915   81.418   2.9608   89.122   1.6077   90.232   1.6260 -1.109756 2.286637 
1 1 1    1   16   37 o   8.0974   4.3374   0.6732   0.6716   0.9803   1.4160   0.3961   1.2774   9.9012   5.5791   6.2936   6.6428 3.607585 8.674817 
1 1 1    1   16   38 o   6.6195   5.3066   0.6513   0.5537  -0.0990   0.9308   1.7527   1.3665   0.0000   9.6479   13.239   4.4224 -13.23905 10.61319 
1 1 1    1   16   39 o   85.495   1.1138   73.094   1.3591   72.753   2.7133   73.436   2.7232   85.295   1.5759   85.695   1.5744 -0.3995895 2.227638 
1 1 1    1   16   40 o  113.664   1.1713  129.186   1.8957  129.791   3.8619  128.602   3.7233  113.926   1.6825  113.403   1.6299 0.5227203 2.342532 
1 1 1    1   16   41 o   48.453   1.1582   23.445   0.8051   22.696   1.5349   24.271   1.6933   47.641   1.5845   49.265   1.6896 -1.624752 2.316345 
1 1 1    1   16   42 o   94.937   1.0411   90.134   1.4086   90.528   2.8024   89.736   2.8321   95.146   1.4614   94.729   1.4832 0.4172134 2.082257 
1 1 1    1   16   43 o   43.455   1.2011   18.882   0.7525   18.745   1.4854   19.023   1.5250   43.296   1.6827   43.615   1.7145 -0.3190269 2.402283 
1 1 1    1   16   44 o   83.988   1.1007   70.540   1.3195   70.604   2.6241   70.475   2.6538   84.026   1.5473   83.950   1.5660 0.7663727E-01 2.201449 
1 1 1    1   16   45 o   89.279   1.8169   79.702   2.3269   78.318   4.6145   81.111   4.6937   88.498   2.5698   90.061   2.5692 -1.563889 3.633852 
1 1 1    1   16   46 o   95.291   1.1114   90.793   1.5097   91.538   3.0697   90.072   2.9707   95.675   1.5910   94.906   1.5524 0.7689972 2.222890 
1 1 1    1   16   47 o   29.787   1.5165   8.8617   0.6599   10.011   1.3764   7.8031   1.2675   31.641   2.1051   27.934   2.1834 3.706667 3.032931 
1 1 1    1   16   48 f   26.204   1.6159   6.8738   0.6229   6.7039   1.2972   7.0307   1.1982   25.892   2.3943   26.515   2.1706 -0.6235371 3.231764 
1 1 1    1   16   49 o   18.762   2.3107   3.5201   0.6644   3.5253   1.3962   3.5154   1.2675   18.776   3.4088   18.749   3.1205 0.2638817E-01 4.621379 
1 1 1    1   16   50 o   42.229   1.5717   17.768   0.8768   17.577   1.3962   18.092   2.3568   41.925   1.6334   42.534   2.6856 -0.6096764 3.143337 
1 1 1    1   16   51 o   23.657   2.6309   5.7758   0.8869   6.4861   1.5151   4.7730   2.1389   25.468   2.8185   21.847   4.4433 3.620670 5.261881 
1 1 1    1   16   52 o   36.488   1.4076   13.315   0.7353   13.329   1.3368   13.299   1.6339   36.508   1.7871   36.468   2.1753 0.4071045E-01 2.815271 
1 1 1    1   16   53 o   7.8827   4.9992   0.2452   0.5147  -1.3071   0.8714   2.4855   1.2576   0.0000   9.3349   15.765   3.5816 -15.76548 9.998464 
1 1 1    1   16   54 o   19.762   3.0257   4.0147   0.8866   3.3569   2.0993   4.4957   1.5349   18.322   5.0367   21.203   3.3542 -2.881161 6.051323 
1 1 1    1   16   55 o   35.568   2.8777   12.095   1.3640   10.734   2.0696   14.725   4.0006   32.763   3.0193   38.373   4.8999 -5.609905 5.755459 
1 1 1    1   17    0 o   31.594   1.4403   9.9816   0.9308   9.9816   0.9308   9.9816   0.9308   31.594   1.4403   31.594   1.4403 -0.000000 0.000000 
1 1 1    1   17    1 o   7.6362   3.5969   0.6038   0.5072   0.7922   0.9902   0.4060   1.0398   8.9005   4.4503   6.3718   5.6521 2.528717 7.193849 
1 1 1    1   17    2 o   24.181   1.8028   5.8472   0.6477   5.8523   1.3467   5.8424   1.2477   24.192   2.6395   24.171   2.4562 0.2047539E-01 3.605504 
1 1 1    1   17    3 o   78.579   1.8739   61.755   2.1154   61.395   4.3373   62.098   4.1293   78.355   2.7205   78.802   2.5779 -0.4473648 3.747853 
1 1 1    1   17    4 o   80.564   1.4024   64.914   1.6152   64.603   3.3272   65.207   3.1391   80.376   2.0438   80.751   1.9208 -0.3748856 2.804750 
1 1 1    1   17    5 o   45.269   0.8889   20.488   0.5763   20.330   1.1190   20.656   1.1883   45.088   1.2242   45.449   1.2890 -0.3609314 1.777714 
1 1 1    1   17    6 o   39.402   0.9786   15.533   0.5544   15.200   1.1289   15.854   1.0893   38.987   1.4218   39.817   1.3451 -0.8293457 1.957274 
1 1 1    1   17    7 o  149.912   1.4001  224.713   2.9877  221.329   5.9117  228.171   6.0405  148.771   1.9738  151.053   1.9864 -2.282196 2.800262 
1 1 1    1   17    8 o   69.315   1.1510   48.033   1.1400   47.640   2.2082   48.452   2.3568   69.022   1.5815   69.608   1.6728 -0.5857315 2.302066 
1 1 1    1   17    9 o   90.514   1.0705   81.903   1.3721   81.576   2.5647   82.279   2.9509   90.319   1.4088   90.708   1.6123 -0.3883820 2.141076 
1 1 1    1   17   10 o   74.284   0.8795   55.183   0.9291   55.236   1.7824   55.127   1.9409   74.321   1.1896   74.247   1.2957 0.7331848E-01 1.759011 
1 1 1    1   17   11 o   19.067   1.8458   3.6478   0.5290   3.8718   1.0199   3.4064   1.0992   19.677   2.4404   18.457   2.7699 1.220484 3.691577 
1 1 1    1   17   12 o   34.550   1.1725   11.928   0.5862   11.457   1.1388   12.428   1.2081   33.848   1.6423   35.253   1.6737 -1.404373 2.344925 
1 1 1    1   17   13 o   8.8300   2.9864   0.7897   0.4579   0.6338   0.9308   0.9407   0.9011   7.9609   4.5475   9.6991   3.8724 -1.738250 5.972806 
1 1 1    1   17   14 o   54.915   0.7827   30.120   0.6125   31.054   1.2873   29.272   1.1685   55.726   1.1433   54.103   1.0693 1.622913 1.565425 
1 1 1    1   17   15 o   93.232   0.9081   86.894   1.2052   89.349   2.4558   84.527   2.3667   94.525   1.2902   91.939   1.2782 2.586288 1.816172 
1 1 1    1   17   16 o   70.143   1.0123   49.190   1.0081   49.354   2.1587   49.047   1.8914   70.252   1.5200   70.033   1.3376 0.2188187 2.024688 
1 1 1    1   17   17 o   67.056   0.9905   44.997   0.9476   43.907   1.9409   46.036   1.8518   66.263   1.4487   67.850   1.3511 -1.587479 1.980981 
1 1 1    1   17   18 o   32.942   1.2935   10.837   0.6164   10.605   1.1586   11.101   1.3170   32.566   1.7327   33.318   1.9211 -0.7515068 2.587059 
1 1 1    1   17   19 o   30.719   1.1636   9.4618   0.5171   10.071   1.0100   8.8230   1.0596   31.734   1.5534   29.704   1.7330 2.030832 2.327289 
1 1 1    1   17   20 f   68.617   0.9376   47.154   0.9133   45.917   1.9310   48.264   1.7329   67.762   1.4101   69.473   1.2362 -1.710114 1.875280 
1 1 1    1   17   21 o   40.279   0.9018   16.198   0.5142   16.487   1.1487   15.963   0.9308   40.605   1.3906   39.953   1.1484 0.6514931 1.803523 
1 1 1    1   17   22 o   54.705   0.8577   29.922   0.6708   29.242   1.3269   30.618   1.3566   54.076   1.2133   55.334   1.2126 -1.258060 1.715353 
1 1 1    1   17   23 o   97.989   1.0793   96.082   1.5028   94.538   3.1292   97.509   2.8915   97.231   1.5960   98.747   1.4534 -1.515846 2.158642 
1 1 1    1   17   24 o  101.002   1.0222  102.003   1.4704   99.450   2.9113  104.609   2.9707   99.725   1.4491  102.279   1.4421 -2.554001 2.044427 
1 1 1    1   17   25 o   28.703   3.8529   8.5969   1.5245   9.5657   2.4558   7.0109   4.0204   30.928   3.7436   26.478   6.7353 4.450394 7.705709 
1 1 1    1   17   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17   28 o   48.291   3.3301   0.0000   0.0000  ?   ?    23.320   3.3272  ?   ?    48.291   3.3301      ?      ? 
1 1 1    1   17   29 o   84.748   0.9591   71.819   1.1582   72.020   2.3568   71.624   2.2776   84.865   1.3774   84.631   1.3350 0.2336884 1.918202 
1 1 1    1   17   30 o   59.339   1.1066   35.216   0.9407   35.718   1.8716   34.708   1.8914   59.765   1.5458   58.913   1.5839 0.8510818 2.213192 
1 1 1    1   17   31 f  109.533   1.1123  119.970   1.7353  121.067   3.4955  118.888   3.4460  110.030   1.5771  109.036   1.5689 0.9944611 2.224627 
1 1 1    1   17   32 o  144.128   1.3142  207.730   2.6959  208.158   5.3671  207.297   5.4166  144.277   1.8482  143.978   1.8689 0.2988739 2.628419 
1 1 1    1   17   33 o   40.945   1.1770   16.731   0.6942   15.626   1.3269   17.943   1.4557   39.530   1.6442   42.359   1.6847 -2.829636 2.354068 
1 1 1    1   17   34 f   97.691   1.1499   95.432   1.6013   95.271   3.1490   95.598   3.2579   97.607   1.6000   97.774   1.6521 -0.1672516 2.299837 
1 1 1    1   17   35 o   87.571   1.1252   76.686   1.4061   75.773   2.8024   77.605   2.8222   87.048   1.5951   88.094   1.5875 -1.045975 2.250422 
1 1 1    1   17   36 o   93.673   1.0347   87.721   1.3805   86.597   2.6935   88.904   2.8321   93.057   1.4361   94.289   1.4900 -1.231544 2.069461 
1 1 1    1   17   37 o   30.367   1.6701   9.2191   0.7450   9.5261   1.5151   8.9221   1.4656   30.864   2.3639   29.870   2.3600 0.9945736 3.340286 
1 1 1    1   17   38 o   33.797   1.4625   11.423   0.7204   11.477   1.4358   11.368   1.4458   33.878   2.0567   33.716   2.0798 0.1611481 2.925049 
1 1 1    1   17   39 f  109.717   1.1561  120.360   1.8068  118.651   3.5649  122.116   3.6639  108.927   1.6242  110.506   1.6455 -1.579453 2.312125 
1 1 1    1   17   40 o   34.003   1.3830   11.575   0.6829   11.982   1.3368   11.150   1.3962   34.615   1.8799   33.392   2.0290 1.223118 2.766085 
1 1 1    1   17   41 o   59.152   1.0615   34.976   0.8967   34.688   1.7131   35.292   1.8815   58.897   1.4368   59.407   1.5630 -0.5105896 2.123040 
1 1 1    1   17   42 o   46.542   1.3020   21.661   0.8737   21.696   1.7725   21.627   1.7230   46.579   1.8654   46.505   1.8170 0.7447052E-01 2.604061 
1 1 1    1   17   43 o   37.126   1.6459   13.759   0.8563   13.636   1.4656   13.933   2.0597   36.926   1.9338   37.327   2.6640 -0.4000816 3.291850 
1 1 1    1   17   44 o   61.114   1.4003   37.122   1.1940   35.777   2.0696   38.956   2.8222   59.814   1.7057   62.415   2.2213 -2.600586 2.800646 
1 1 1    1   17   45 f   53.330   1.3148   28.330   0.9973   27.222   1.8121   29.687   2.2181   52.174   1.7086   54.486   1.9988 -2.311726 2.629605 
1 1 1    1   17   46 o   53.393   1.2807   28.458   0.9783   27.697   1.8319   29.331   2.0993   52.628   1.7126   54.158   1.9046 -1.530067 2.561380 
1 1 1    1   17   47 o   18.608   2.1023   3.4667   0.5966   3.6837   1.1883   3.2480   1.1982   19.193   2.8796   18.022   3.0638 1.170776 4.204639 
1 1 1    1   17   48 o   58.631   1.1284   34.373   0.9476   34.510   1.9409   34.243   1.8518   58.745   1.6293   58.517   1.5614 0.2280083 2.256709 
1 1 1    1   17   49 o   26.523   1.7316   7.0408   0.6782   6.3871   1.3368   7.7140   1.3764   25.273   2.5192   27.774   2.3763 -2.501425 3.463123 
1 1 1    1   17   50 o   19.123   2.5440   3.6567   0.7525   3.4856   1.4854   3.8322   1.5250   18.670   3.6259   19.576   3.5695 -0.9061985 5.088081 
1 1 1    1   17   51 o   46.006   1.3311   21.187   0.8779   21.498   1.6537   20.835   1.8716   46.366   1.7503   45.645   2.0060 0.7210693 2.662264 
1 1 1    1   17   52 o   86.152   1.4517   74.150   1.7870   76.447   3.7233   72.030   3.4361   87.434   2.1039   84.871   2.0008 2.563179 2.903347 
1 1 1    1   18    0 o  112.658   2.4864  126.919   5.6642  126.919   5.6642  126.919   5.6642  112.658   2.4864  112.658   2.4864 -0.000000 0.000000 
1 1 1    1   18    1 o   33.760   1.2061   11.402   0.5872   11.477   1.1091   11.318   1.2477   33.878   1.5991   33.643   1.8059 0.2346535 2.412134 
1 1 1    1   18    2 o   24.897   1.6065   6.2039   0.5850   6.2583   1.0794   6.1395   1.2774   25.017   2.0715   24.778   2.4560 0.2386379 3.212958 
1 1 1    1   18    3 o   23.883   1.4213   5.7035   0.4996   5.7137   1.0299   5.6939   0.9704   23.903   2.0650   23.862   1.9535 0.4146194E-01 2.842592 
1 1 1    1   18    4 o   90.267   0.9916   81.483   1.2735   81.437   2.6340   81.526   2.4657   90.243   1.4478   90.292   1.3552 -0.4936218E-01 1.983128 
1 1 1    1   18    5 o   34.572   1.3441   11.949   0.6690   11.992   1.4557   11.913   1.2378   34.629   2.0416   34.515   1.7488 0.1145706 2.688226 
1 1 1    1   18    6 o   72.141   1.3141   52.235   1.3181   50.671   3.0400   53.433   2.3271   71.183   2.1043   73.098   1.5748 -1.914848 2.628274 
1 1 1    1   18    7 o  116.308   1.4161  135.234   2.3480  137.247   4.8126  133.316   4.5848  117.153   2.0363  115.463   1.9686 1.690025 2.832300 
1 1 1    1   18    8 o  148.837   2.1558  221.322   4.5793  229.538   9.4865  213.654   8.8527  151.505   3.0991  146.169   2.9975 5.335861 4.311530 
1 1 1    1   18    9 o   57.323   1.8784   32.020   1.4833   37.609   3.7926   28.430   2.4360   61.326   3.0179   53.320   2.2374 8.006840 3.756811 
1 1 1    1   18   10 o   96.060   2.6050   92.302   3.6043   87.607   7.1594   97.063   7.2585   93.598   3.7495   98.521   3.6173 -4.922363 5.209930 
1 1 1    1   18   11 o  138.333   2.8928  190.889   5.7023  184.749   10.566  198.088   12.388  135.923   3.8327  140.744   4.3341 -4.821182 5.785697 
1 1 1    1   18   12 o   49.138   1.3079   24.188   0.9215   23.360   1.9310   24.944   1.7626   48.332   1.9580   49.944   1.7345 -1.612179 2.615723 
1 1 1    1   18   13 o   49.385   1.5521   24.411   1.0977   24.112   2.3766   24.667   2.0399   49.104   2.3631   49.666   2.0128 -0.5614395 3.104125 
1 1 1    1   18   14 o   85.925   1.1709   73.861   1.4357   72.020   2.9014   75.664   2.8420   84.865   1.6926   86.985   1.6185 -2.120506 2.341885 
1 1 1    1   18   15 o   38.215   1.1304   14.586   0.6229   13.972   1.1982   15.250   1.2972   37.380   1.5698   39.051   1.6270 -1.671337 2.260849 
1 1 1    1   18   16 o   26.118   1.6744   6.8249   0.6460   6.6346   1.3071   7.0109   1.2774   25.758   2.4233   26.478   2.3113 -0.7203712 3.348843 
1 1 1    1   18   17 o   17.559   4.1271   2.8622   1.0835   4.0501   3.1787   2.2478   1.6438   20.125   6.7615   14.993   4.7344 5.132001 8.254277 
1 1 1    1   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18   19 o   75.287   6.9826   56.681   11.002   56.681   11.002  ?   ?    75.287   6.9826  ?   ?       ?      ? 
1 1 1    1   18   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18   22 o   75.615   0.9940   57.156   1.0694   57.592   2.2478   56.761   2.0399   75.890   1.4668   75.340   1.3419 0.5500259 1.987995 
1 1 1    1   18   23 o   27.791   1.3345   7.7252   0.5421   7.6249   1.0992   7.8229   1.0695   27.613   1.9233   27.969   1.8506 -0.3563118 2.669065 
1 1 1    1   18   24 o   23.220   1.4788   5.3917   0.5075   5.3572   1.0100   5.4265   1.0199   23.146   2.0878   23.295   2.0950 -0.1492596 2.957675 
1 1 1    1   18   25 o   30.896   1.1375   9.5447   0.5099   9.4172   1.0100   9.6746   1.0299   30.687   1.6038   31.104   1.6136 -0.4166622 2.275072 
1 1 1    1   18   26 o   53.560   0.8341   28.688   0.6387   28.776   1.2675   28.598   1.2873   53.644   1.1687   53.477   1.1904 0.1663971 1.668167 
1 1 1    1   18   27 o   36.841   1.3574   13.749   0.6974   12.467   1.6141   14.725   1.2279   35.309   2.2161   38.373   1.5679 -3.064186 2.714701 
1 1 1    1   18   28 o   51.764   0.9779   26.797   0.7253   27.152   1.4458   26.439   1.4557   52.108   1.3693   51.419   1.3965 0.6886826 1.955800 
1 1 1    1   18   29 o   76.829   1.0029   59.043   1.0986   59.672   2.1488   58.385   2.2478   77.248   1.3786   76.410   1.4570 0.8377838 2.005831 
1 1 1    1   18   30 o   42.109   1.3298   17.730   0.8095   18.260   1.6339   17.210   1.6042   42.732   1.8709   41.485   1.8904 1.246368 2.659621 
1 1 1    1   18   31 o  138.770   1.2709  192.568   2.5100  193.038   5.0700  192.107   4.9710  138.938   1.8127  138.602   1.7818 0.3353882 2.541824 
1 1 1    1   18   32 f   44.055   1.1126   19.409   0.7055   19.389   1.4160   19.429   1.4061   44.033   1.5796   44.078   1.5672 -0.4495621E-01 2.225151 
1 1 1    1   18   33 o   32.957   1.5622   10.858   0.7523   11.091   1.5349   10.635   1.4755   33.303   2.2298   32.612   2.1887 0.6910629 3.124485 
1 1 1    1   18   34 o   29.122   1.6599   8.4878   0.7105   8.9122   1.4160   8.0606   1.4259   29.853   2.2843   28.391   2.4090 1.462128 3.319857 
1 1 1    1   18   35 o   23.145   1.7246   5.3577   0.5941   5.2978   1.1982   5.4166   1.1784   23.017   2.4703   23.274   2.4071 -0.2567024 3.449131 
1 1 1    1   18   36 o   67.253   1.2091   45.142   1.1494   44.313   2.0894   46.155   2.5548   66.568   1.5513   67.938   1.8549 -1.369347 2.418131 
1 1 1    1   18   37 f   6.3912   5.0566   0.5220   0.5126  -0.0198   0.7625   1.6339   1.5646   0.0000   8.7320   12.782   5.1019 -12.78240 10.11325 
1 1 1    1   18   38 o   52.789   1.2568   27.826   0.9484   27.242   1.7725   28.499   2.0399   52.193   1.6713   53.385   1.8776 -1.191162 2.513638 
1 1 1    1   18   39 o   17.943   2.7459   3.2201   0.7686   3.7926   1.6042   2.6935   1.4755   19.475   3.7564   16.412   4.0062 3.062906 5.491794 
1 1 1    1   18   40 f   54.916   1.0442   30.157   0.8219   30.024   1.6339   30.291   1.6537   54.794   1.4712   55.038   1.4824 -0.2434311 2.088498 
1 1 1    1   18   41 o   19.985   2.6030   4.0004   0.8013   4.1491   1.5547   3.8421   1.6537   20.369   3.5132   19.601   3.8418 0.7679996 5.206013 
1 1 1    1   18   42 o   37.682   1.4118   14.191   0.7719   13.646   1.5052   14.764   1.5844   36.940   1.9840   38.425   2.0092 -1.484749 2.823669 
1 1 1    1   18   43 o  102.469   1.1928  105.000   1.7428  105.203   3.4856  104.797   3.4856  102.569   1.6853  102.370   1.6885 0.1981049 2.385690 
1 1 1    1   18   44 o   40.568   1.3149   16.489   0.7698   15.339   1.5547   17.616   1.5250   39.165   1.9369   41.972   1.7790 -2.807056 2.629876 
1 1 1    1   18   45 o   65.950   1.1663   43.529   1.0965   44.155   2.0894   42.838   2.3073   66.449   1.5540   65.451   1.7395 0.9985046 2.332544 
1 1 1    1   18   46 o   30.631   1.5589   9.4268   0.6946   8.6448   1.4458   10.150   1.3368   29.402   2.3636   31.859   2.0332 -2.456968 3.117735 
1 1 1    1   18   47 o   47.760   1.4675   22.811   1.0122   22.875   1.9904   22.746   2.0597   47.827   2.0374   47.693   2.1126 0.1347694 2.934951 
1 1 1    1   18   48 o   20.340   2.4305   4.1535   0.7550   3.7035   1.5250   4.5947   1.4953   19.244   3.6214   21.435   3.2426 -2.190809 4.860940 
1 1 1    1   18   49 o   13.967   8.1409   2.1787   2.1364   3.1985   4.0006   1.0100   4.5848   17.884   8.9468   10.050   13.603 7.834185 16.28176 
1 1 1    1   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19   11 o   27.917   2.5338   7.9789   1.0283   6.4960   2.2677   9.2092   1.8815   25.487   4.1162   30.347   2.9560 -4.859516 5.067643 
1 1 1    1   19   12 f  115.018   1.2161  132.289   1.9928  132.712   4.0105  131.870   3.9610  115.201   1.7277  114.835   1.7119 0.3659058 2.432166 
1 1 1    1   19   13 o   62.263   0.7638   38.771   0.6783   38.362   1.3665   39.174   1.3467   61.937   1.0935   62.589   1.0668 -0.6520691 1.527657 
1 1 1    1   19   14 o   15.317   2.0946   2.3457   0.4975   2.4261   1.0100   2.2677   0.9803   15.576   2.9609   15.059   2.9635 0.5171871 4.189157 
1 1 1    1   19   15 o  109.751   1.1592  120.102   1.7935  124.572   3.9610  116.403   3.2777  111.612   1.7605  107.890   1.5085 3.721825 2.318396 
1 1 1    1   19   16 o   44.519   1.1351   19.810   0.7201   19.934   1.5745   19.706   1.3269   44.647   1.7297   44.391   1.4702 0.2557983 2.270157 
1 1 1    1   19   17 o   72.526   1.0598   52.511   1.0898   53.820   2.3667   51.393   2.0201   73.362   1.5957   71.689   1.3953 1.672577 2.119697 
1 1 1    1   19   18 o   20.580   2.3160   4.2228   0.7257   4.7135   1.5349   3.7827   1.3764   21.711   3.2861   19.449   3.2646 2.261486 4.632063 
1 1 1    1   19   19 o   51.571   1.6617   26.617   1.2377   28.608   2.4954   24.657   2.4558   53.486   2.2840   49.656   2.4141 3.830685 3.323343 
1 1 1    1   19   20 f   26.098   1.7598   6.7920   0.6788   6.2583   1.2873   7.3872   1.4358   25.017   2.4527   27.179   2.5242 -2.162758 3.519559 
1 1 1    1   19   21 o   35.546   1.2978   12.648   0.6683   13.160   1.3170   12.121   1.3566   36.277   1.7719   34.815   1.8967 1.462551 2.595623 
1 1 1    1   19   22 f   22.302   2.0928   4.9279   0.6891   5.3572   1.6042   4.6046   1.2081   23.146   3.2388   21.458   2.6512 1.687254 4.185543 
1 1 1    1   19   23 o   43.950   1.3808   19.244   0.8524   19.835   2.0003   18.805   1.4854   44.536   2.1918   43.364   1.6801 1.171612 2.761628 
1 1 1    1   19   24 o   47.200   1.2993   22.256   0.8813   21.815   1.6735   22.746   1.8617   46.707   1.7584   47.693   1.9133 -0.9860535 2.598631 
1 1 1    1   19   25 o   25.600   1.8483   6.5554   0.7031   6.7732   1.4061   6.3375   1.4061   26.025   2.5742   25.174   2.6530 0.8509903 3.696586 
1 1 1    1   19   26 f   41.443   1.4026   17.174   0.8414   17.280   1.7131   17.072   1.6537   41.569   2.0119   41.318   1.9549 0.2508888 2.805262 
1 1 1    1   19   27 o  113.149   1.1326  128.096   1.8101  128.969   3.3767  127.088   3.9015  113.564   1.4771  112.733   1.7174 0.8314056 2.265195 
1 1 1    1   19   28 o   72.181   0.9607   52.140   0.9772   52.532   1.7923   51.671   2.1488   72.479   1.2261   71.882   1.4795 0.5967789 1.921472 
1 1 1    1   19   29 o   31.858   1.4836   10.133   0.6812   9.9816   1.2378   10.318   1.5151   31.594   1.9017   32.122   2.2776 -0.5284119 2.967104 
1 1 1    1   19   30 o  130.678   1.3157  170.573   2.4270  168.291   4.4858  173.262   5.2879  129.727   1.7176  131.629   1.9935 -1.902008 2.631386 
1 1 1    1   19   31 o   22.672   2.2415   5.2705   0.7451   3.5451   1.4755   7.0307   1.5052   18.828   3.5782   26.515   2.7007 -7.687149 4.483008 
1 1 1    1   19   32 o   50.895   1.1276   25.899   0.8242   25.499   1.6240   26.311   1.6735   50.496   1.5832   51.294   1.6061 -0.7977142 2.255276 
1 1 1    1   19   33 o   49.095   1.2137   24.123   0.8564   23.182   1.7329   25.043   1.6933   48.147   1.7672   50.043   1.6642 -1.895962 2.427428 
1 1 1    1   19   34 o   48.877   1.0791   23.889   0.7575   23.924   1.5250   23.855   1.5052   48.912   1.5348   48.841   1.5173 0.7091141E-01 2.158196 
1 1 1    1   19   35 o   39.873   1.4384   15.898   0.8318   15.883   1.6537   15.913   1.6735   39.854   2.0233   39.891   2.0452 -0.3725433E-01 2.876900 
1 1 1    1   19   36 o   52.003   1.3099   27.046   0.9802   27.301   1.9409   26.786   1.9805   52.250   1.8254   51.755   1.8792 0.4950981 2.619822 
1 1 1    1   19   37 o   36.941   1.2948   13.643   0.6930   14.141   1.4061   13.160   1.3665   37.604   1.8254   36.277   1.8370 1.326912 2.589664 
1 1 1    1   19   38 o   53.133   1.3337   28.231   1.0199   28.331   2.0498   28.133   2.0300   53.227   1.8919   53.040   1.8803 0.1863670 2.667373 
1 1 1    1   19   39 o   38.583   1.3087   14.899   0.7296   14.547   1.5052   15.230   1.4160   38.140   1.9246   39.026   1.7739 -0.8854561 2.617464 
1 1 1    1   19   40 o   41.835   1.4655   17.533   0.8849   16.864   1.8418   18.151   1.7032   41.066   2.1845   42.604   1.9541 -1.538567 2.930921 
1 1 1    1   19   41 o   18.103   2.6294   3.2820   0.7398   3.7431   1.5151   2.8420   1.4458   19.347   3.5836   16.858   3.8487 2.488913 5.258741 
1 1 1    1   19   42 o   28.331   2.0023   8.0308   0.8417   8.4170   1.6834   7.6447   1.6834   29.012   2.7691   27.649   2.8929 1.363171 4.004580 
1 1 1    1   19   43 o   35.515   1.6269   12.644   0.8339   12.972   1.5448   12.259   1.8121   36.017   2.0842   35.013   2.4986 1.003765 3.253794 
1 1 1    1   19   44 f   64.968   1.1917   42.210   1.1090   42.442   2.2082   41.976   2.2280   65.147   1.6733   64.789   1.6972 0.3581848 2.383391 
1 1 1    1   19   45 o   29.008   2.4205   8.2632   0.9929   9.1894   2.5548   7.6744   1.6240   30.314   3.9558   27.703   2.7906 2.611433 4.841045 
1 1 1    1   20    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    4 o   45.417   3.3234   20.627   3.1292   20.627   3.1292  ?   ?    45.417   3.3234  ?   ?       ?      ? 
1 1 1    1   20    5 o   71.262   2.1895   50.730   2.2133   50.314   3.9709   51.255   5.0007   70.932   2.7459   71.592   3.4112 -0.6600494 4.379081 
1 1 1    1   20    6 o   84.325   2.0248   71.081   2.4544   69.733   4.7928   72.495   5.0304   83.506   2.8220   85.144   2.9045 -1.638161 4.049695 
1 1 1    1   20    7 o   67.773   2.1243   46.225   2.0416   48.670   3.7332   43.274   4.5056   69.764   2.6262   65.783   3.3398 3.981514 4.248667 
1 1 1    1   20    8 o   82.202   1.9326   65.991   2.1105   60.939   3.3569   74.545   5.6840   78.064   2.1213   86.340   3.2312 -8.275932 3.865281 
1 1 1    1   20    9 o   9.9004   3.5600   0.9436   0.6004   0.7526   0.9902   1.2378   1.5250   8.6752   4.5265   11.126   5.4959 -2.450496 7.119977 
1 1 1    1   20   10 o   67.755   1.4025   45.889   1.3564   45.601   2.5548   46.215   2.8915   67.528   1.8659   67.981   2.0944 -0.4530640 2.805027 
1 1 1    1   20   11 o   62.832   1.4613   39.483   1.3195   40.907   2.6538   38.075   2.6241   63.958   2.0421   61.705   2.0909 2.253712 2.922678 
1 1 1    1   20   12 o   75.169   1.8506   56.526   2.0003   59.127   4.0105   53.938   3.9907   76.894   2.5650   73.443   2.6684 3.451485 3.701284 
1 1 1    1   20   13 o   27.816   2.0685   7.7354   0.8563   7.9318   1.7428   7.5456   1.6834   28.163   2.9406   27.469   2.9100 0.6941833 4.137072 
1 1 1    1   20   14 o   38.518   1.7967   14.910   1.0045   16.359   1.9607   13.388   2.0597   40.446   2.3552   36.590   2.7139 3.856297 3.593419 
1 1 1    1   20   15 o   39.108   1.2950   15.295   0.7325   15.240   1.4953   15.349   1.4358   39.038   1.8703   39.177   1.7915 -0.1392670 2.589923 
1 1 1    1   20   16 o   49.526   0.9291   24.529   0.6567   24.518   1.3863   24.538   1.2477   49.516   1.3806   49.536   1.2438 -0.1999664E-01 1.858263 
1 1 1    1   20   17 o   25.746   1.4211   6.6184   0.5346   6.4663   1.0001   6.7930   1.1487   25.429   1.8959   26.063   2.1176 -0.6346169 2.842278 
1 1 1    1   20   18 o   61.554   1.2425   37.964   1.0774   38.580   1.9508   37.203   2.4063   62.113   1.5510   60.995   1.9416 1.118076 2.485059 
1 1 1    1   20   19 o   52.101   1.1840   27.132   0.8858   25.608   1.7329   28.727   1.8121   50.604   1.6842   53.597   1.6647 -2.993488 2.368048 
1 1 1    1   20   20 o   17.818   2.5780   3.1492   0.6980   4.5452   1.5844   2.0498   1.2477   21.319   3.4385   14.317   3.8419 7.002368 5.155937 
1 1 1    1   20   21 o   84.496   1.0071   71.417   1.2129   70.149   2.4558   72.654   2.3964   83.755   1.4535   85.237   1.3943 -1.482498 2.014105 
1 1 1    1   20   22 o   14.495   2.3914   2.1758   0.5275   1.5745   1.1289   2.7034   0.9902   12.548   3.8940   16.442   2.7768 -3.894050 4.782728 
1 1 1    1   20   23 o   56.168   0.9643   31.557   0.7745   31.906   1.5151   31.193   1.5844   56.485   1.3256   55.850   1.4009 0.6346855 1.928607 
1 1 1    1   20   24 o   50.758   1.1309   25.664   0.8181   24.439   1.5052   27.123   1.7923   49.436   1.4996   52.079   1.6932 -2.643490 2.261827 
1 1 1    1   20   25 o   64.467   1.1227   41.697   1.0238   43.155   1.9013   39.996   2.2181   65.692   1.4315   63.242   1.7300 2.449982 2.245478 
1 1 1    1   20   26 o   75.539   0.9417   57.034   1.0067   56.681   1.8716   57.444   2.1785   75.287   1.2329   75.792   1.4238 -0.5046921 1.883389 
1 1 1    1   20   27 o   73.030   0.9927   53.328   1.0339   53.117   2.0102   53.552   2.1290   72.881   1.3663   73.179   1.4405 -0.2983017 1.985373 
1 1 1    1   20   28 o   52.027   1.3831   27.063   1.0302   26.984   1.9310   27.152   2.2082   51.946   1.8265   52.108   2.0775 -0.1617851 2.766246 
1 1 1    1   20   29 o   41.791   1.3240   17.509   0.7873   17.894   1.4358   17.042   1.7428   42.301   1.6644   41.282   2.0595 1.018875 2.648001 
1 1 1    1   20   30 o   22.836   2.5457   5.2453   0.8791   5.6543   1.6735   4.7928   1.8518   23.779   3.2912   21.892   3.8846 1.886333 5.091327 
1 1 1    1   20   31 o   34.398   1.5981   11.831   0.8016   12.962   1.6438   10.754   1.5646   36.003   2.2147   32.793   2.3045 3.209812 3.196243 
1 1 1    1   20   32 o   39.990   1.3574   16.003   0.7830   16.210   1.4953   15.775   1.6438   40.262   1.8160   39.717   2.0181 0.5447731 2.714866 
1 1 1    1   20   33 o   39.777   1.6459   15.793   0.9503   15.161   1.8022   16.497   2.0102   38.937   2.2494   40.617   2.4035 -1.680408 3.291835 
1 1 1    1   20   34 o   25.659   1.8241   6.5230   0.6892   5.4265   1.2576   7.8526   1.5250   23.295   2.5588   28.022   2.6003 -4.727615 3.648160 
1 1 1    1   20   35 o   55.494   1.3945   30.655   1.0892   29.678   1.9211   31.935   2.5152   54.477   1.7355   56.511   2.1832 -2.034222 2.789016 
1 1 1    1   20   36 o   50.899   1.2690   25.927   0.9272   26.400   1.7923   25.419   1.9211   51.381   1.7155   50.418   1.8705 0.9630165 2.538039 
1 1 1    1   20   37 f   40.524   1.3892   16.402   0.8105   16.121   1.5151   16.725   1.7428   40.151   1.8443   40.896   2.0780 -0.7453003 2.778424 
1 1 1    1   20   38 o   13.031   4.2107   1.6958   0.9503   1.6537   1.8022   1.7428   2.0102   12.860   5.7305   13.202   6.1711 -0.3419695 8.421474 
1 1 1    1   20   39 o   28.295   1.7096   8.0073   0.7124   8.0507   1.3863   7.9615   1.4656   28.374   2.3460   28.216   2.4874 0.1574879 3.419182 
1 1 1    1   20   40 o   16.336   3.5293   2.6668   0.9278   1.9310   1.7230   3.5253   2.0102   13.896   5.2195   18.776   4.7519 -4.879735 7.058547 
1 1 1    1   20   41 o   20.918   2.2482   4.3664   0.7124   4.2184   1.3368   4.5353   1.5250   20.539   3.0308   21.296   3.3214 -0.7574444 4.496342 
1 1 1    1   21    0 o   17.492   5.7173   3.0598   2.3271   3.0598   2.3271   3.0598   2.3271   17.492   5.7173   17.492   5.7173 -0.000000 0.000000 
1 1 1    1   21    1 o   31.375   1.8452   9.8215   0.8493   8.4468   1.6141   11.348   1.7923   29.063   2.6555   33.687   2.5628 -4.623728 3.690498 
1 1 1    1   21    2 o   77.902   1.5670   60.531   1.7404   58.305   3.2381   63.118   3.7629   76.358   2.0917   79.447   2.3339 -3.088852 3.134056 
1 1 1    1   21    3 o   12.726   4.1044   1.7183   0.8664   1.0398   1.8319   2.3271   1.6438   10.197   6.7493   15.255   4.6723 -5.057896 8.208711 
1 1 1    1   21    4 o   43.968   1.3283   19.250   0.8403   17.468   1.5745   21.290   1.8022   41.795   1.8430   46.141   1.9133 -4.346725 2.656537 
1 1 1    1   21    5 o   40.978   1.2607   16.816   0.7448   16.091   1.5250   17.507   1.4557   40.114   1.8578   41.842   1.7047 -1.727810 2.521400 
1 1 1    1   21    6 o   67.400   1.2813   45.406   1.2371   44.135   2.4162   46.739   2.5350   66.434   1.7943   68.366   1.8295 -1.931992 2.562514 
1 1 1    1   21    7 o   62.727   1.2635   39.353   1.1356   39.114   2.3271   39.580   2.2181   62.542   1.8335   62.913   1.7388 -0.3709831 2.526942 
1 1 1    1   21    8 o   39.831   1.5689   16.004   0.8956   17.567   1.6933   14.250   1.9013   41.913   1.9736   37.749   2.4395 4.164257 3.137854 
1 1 1    1   21    9 o   61.614   1.3616   37.991   1.2011   38.570   2.3073   37.362   2.5053   62.105   1.8306   61.124   2.0161 0.9803658 2.723180 
1 1 1    1   21   10 o   36.590   5.2285   13.388   4.0996   13.388   4.0996  ?   ?    36.590   5.2285  ?   ?       ?      ? 
1 1 1    1   21   11 o   67.005   1.5983   44.917   1.5330   44.521   3.2381   45.274   2.9113   66.724   2.3839   67.286   2.1297 -0.5615845 3.196634 
1 1 1    1   21   12 o   36.523   1.8373   13.487   0.9496   12.358   2.1785   14.358   1.6834   35.154   2.9728   37.893   2.1597 -2.738361 3.674535 
1 1 1    1   21   13 o   41.160   1.6967   16.922   1.0096   16.656   1.8815   17.230   2.1785   40.812   2.2434   41.509   2.5461 -0.6976852 3.393414 
1 1 1    1   21   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   21   15 o   36.274   2.7918   13.209   1.4555   13.477   2.5251   12.843   3.4361   36.711   3.2916   35.838   4.5102 0.8735542 5.583598 
1 1 1    1   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   21   17 o   66.357   2.6050   44.342   2.4558   41.481   5.4859   46.660   4.4462   64.406   4.1267   68.308   3.1805 -3.902344 5.210060 
1 1 1    1   21   18 o   63.181   1.2514   39.972   1.1294   38.827   2.3568   41.026   2.1686   62.312   1.8633   64.051   1.6711 -1.739697 2.502851 
1 1 1    1   21   19 o   46.049   1.2419   21.221   0.8183   20.983   1.7527   21.429   1.5349   45.807   1.8748   46.291   1.6292 -0.4838371 2.483750 
1 1 1    1   21   20 o   34.096   1.7736   11.628   0.8858   11.507   1.8121   11.744   1.7329   33.921   2.5735   34.270   2.4414 -0.3485146 3.547265 
1 1 1    1   21   21 o   7.1931   5.4040   0.8134   0.5559  -0.2575   1.0299   2.0696   1.2081   0.0000   10.148   14.386   3.7183 -14.38611 10.80790 
1 1 1    1   21   22 o   37.147   1.2566   13.798   0.6756   13.834   1.3764   13.764   1.3269   37.194   1.8065   37.100   1.7471 0.9329987E-01 2.513155 
1 1 1    1   21   23 o   42.719   0.8526   18.247   0.5222   18.022   1.0299   18.478   1.0596   42.453   1.1961   42.986   1.2153 -0.5331421 1.705140 
1 1 1    1   21   24 o   34.697   1.0425   12.026   0.5218   12.972   1.0794   11.140   1.0100   36.017   1.4685   33.377   1.4803 2.639927 2.085090 
1 1 1    1   21   25 o   15.910   2.7074   2.5997   0.6602   1.6141   1.2774   3.6540   1.3665   12.705   4.2997   19.115   3.2911 -6.410714 5.414706 
1 1 1    1   21   26 o   15.303   2.4061   2.3439   0.5730   2.3667   1.0596   2.3172   1.2477   15.384   3.1261   15.222   3.6586 0.1617708 4.812267 
1 1 1    1   21   27 f   43.330   1.0415   18.779   0.6480   18.923   1.2576   18.626   1.3368   43.501   1.4222   43.158   1.5219 0.3428040 2.083019 
1 1 1    1   21   28 o   13.198   3.4127   1.7424   0.7521   1.9508   1.5448   1.5448   1.4656   13.967   4.7294   12.429   4.9214 1.538112 6.825486 
1 1 1    1   21   29 o   14.160   3.1904   2.0366   0.7303   2.5251   1.4557   1.5448   1.4656   15.891   4.0613   12.429   4.9214 3.461706 6.380755 
1 1 1    1   21   30 o   58.856   1.1297   34.631   0.9528   35.342   1.9409   33.945   1.8716   59.449   1.6106   58.263   1.5846 1.186153 2.259391 
1 1 1    1   21   31 o   30.429   1.8048   9.2788   0.8060   9.6746   1.5547   8.8527   1.6735   31.104   2.4061   29.754   2.6906 1.350527 3.609530 
1 1 1    1   21   32 o   9.7495   3.9923   0.9732   0.6978   0.6437   1.3665   1.3170   1.4259   8.0228   6.1553   11.476   5.0858 -3.453329 7.984516 
1 1 1    1   21   33 o   43.242   1.6054   18.691   1.0071   18.280   1.9706   19.122   2.0597   42.755   2.2455   43.728   2.2949 -0.9732590 3.210761 
1 1 1    1   21   34 o   68.278   1.1352   46.613   1.1089   46.036   2.1884   47.205   2.2478   67.850   1.5940   68.706   1.6168 -0.8556900 2.270436 
1 1 1    1   21   35 o   35.457   1.6546   12.564   0.8558   13.685   1.7626   11.507   1.6636   36.993   2.3102   33.921   2.3694 3.072037 3.309252 
1 1 1    1   21   36 o   31.766   1.8254   10.108   0.8509   9.6647   1.7527   10.526   1.6537   31.088   2.7016   32.444   2.4556 -1.356016 3.650821 
1 1 1    1   22    0 o   10.341   4.9780   1.0695   1.2774   1.0695   1.2774   1.0695   1.2774   10.341   4.9780   10.341   4.9780 -0.000000 0.000000 
1 1 1    1   22    1 o   34.555   1.3074   11.934   0.6556   11.625   1.2774   12.259   1.3467   34.096   1.8244   35.013   1.8731 -0.9170341 2.614763 
1 1 1    1   22    2 o   19.301   2.4257   3.7166   0.7185   3.2282   1.3665   4.2580   1.5151   17.967   3.4681   20.635   3.3923 -2.667856 4.851344 
1 1 1    1   22    3 o   51.426   1.5764   26.453   1.1709   27.034   2.3271   25.865   2.3568   51.994   2.1916   50.858   2.2665 1.136089 3.152838 
1 1 1    1   22    4 f   30.306   1.9172   9.1865   0.8364   9.1993   1.4755   9.1696   1.9310   30.330   2.3419   30.281   3.0362 0.4901314E-01 3.834420 
1 1 1    1   22    5 o   18.373   2.8986   3.3890   0.8243   3.5055   1.5052   3.2480   1.8220   18.723   3.6616   18.022   4.4946 0.7006741 5.797241 
1 1 1    1   22    6 o   34.493   2.1794   11.890   1.0879   11.833   1.9409   11.962   2.4756   34.400   2.7140   34.586   3.4107 -0.1866074 4.358750 
1 1 1    1   22    7 o   39.727   1.5814   15.747   0.9099   15.111   1.7131   16.468   1.9409   38.873   2.1443   40.580   2.3248 -1.707455 3.162730 
1 1 1    1   22    8 o   48.065   1.9095   23.050   1.3287   22.152   2.4954   24.073   2.8420   47.066   2.5803   49.064   2.8154 -1.998413 3.818951 
1 1 1    1   22    9 o   46.139   2.3698   21.529   1.3931   20.508   3.9610   22.082   2.1488   45.286   4.1804   46.992   2.2333 -1.706249 4.739525 
1 1 1    1   22   10 o   33.274   1.8541   11.080   0.9060   11.497   1.7923   10.655   1.8319   33.907   2.5473   32.642   2.6949 1.264793 3.708278 
1 1 1    1   22   11 o   69.909   1.3229   48.905   1.3166   48.383   2.8123   49.363   2.4756   69.558   1.9930   70.259   1.7402 -0.7011566 2.645815 
1 1 1    1   22   12 o   37.180   1.8229   13.660   0.9740   15.349   2.2577   12.378   1.7131   39.177   2.7826   35.182   2.3558 3.995064 3.645894 
1 1 1    1   22   13 o   50.052   1.2103   25.040   0.8710   25.865   1.7824   24.251   1.7032   50.858   1.7232   49.245   1.7000 1.612431 2.420590 
1 1 1    1   22   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22   15 o   36.643   1.8479   13.393   0.9581   13.646   2.2776   13.210   1.6537   36.940   2.9639   36.345   2.2079 0.5945358 3.695880 
1 1 1    1   22   16 o   29.658   2.0105   8.7856   0.8822   9.1003   1.8418   8.4963   1.6933   30.167   2.9122   29.148   2.7728 1.018370 4.021093 
1 1 1    1   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22   18 o   7.3096   8.2095   0.5901   1.4322   0.7625   2.4459   0.3466   3.4559   8.7320   9.1799   5.8871   13.613 2.844900 16.41896 
1 1 1    1   22   19 o   33.921   4.2455   11.700   2.1527   10.110   4.8027   12.992   3.9015   31.797   6.8206   36.044   5.0574 -4.247570 8.491015 
1 1 1    1   22   20 o   23.034   2.2862   5.3169   0.7946   5.9216   1.6042   4.7234   1.5745   24.334   3.0988   21.733   3.3622 2.600924 4.572417 
1 1 1    1   22   21 o   28.047   1.9180   7.8699   0.7970   8.0606   1.5745   7.6744   1.6141   28.391   2.6492   27.703   2.7743 0.6884785 3.836060 
1 1 1    1   22   22 o   18.775   1.7419   3.5262   0.4925   3.5847   0.9704   3.4658   1.0001   18.933   2.4095   18.617   2.5161 0.3164539 3.483723 
1 1 1    1   22   23 o   22.626   1.5146   5.1199   0.5075   5.1988   1.0100   5.0403   1.0199   22.801   2.1167   22.451   2.1670 0.3501282 3.029198 
1 1 1    1   22   24 o   26.130   1.5442   6.8296   0.5941   7.1990   1.1982   6.4663   1.1784   26.831   2.1469   25.429   2.2201 1.402180 3.088409 
1 1 1    1   22   25 o   39.139   1.2085   15.322   0.6831   15.111   1.3863   15.527   1.3467   38.873   1.7440   39.404   1.6733 -0.5313187 2.416962 
1 1 1    1   22   26 o   38.377   1.8649   14.726   1.0436   12.893   2.0201   16.686   2.1587   35.907   2.7107   40.848   2.5620 -4.941223 3.729840 
1 1 1    1   22   27 o   21.985   2.3733   4.8551   0.7896   5.6048   1.5943   4.1194   1.5646   23.674   3.1567   20.296   3.5448 3.378071 4.746588 
1 1 1    1   22   28 o   9.3933   4.4437   0.9185   0.7664   1.1586   1.4358   0.6437   1.6438   10.764   5.3435   8.0228   7.1015 2.740922 8.887321 
1 1 1    1   22   29 o   35.085   1.8691   12.262   0.9584   11.368   1.7923   13.289   2.0597   33.716   2.5607   36.454   2.7233 -2.737709 3.738156 
1 1 1    1   22   30 o   22.793   2.2398   5.1863   0.7708   4.9215   1.4755   5.4760   1.6141   22.184   3.1078   23.401   3.2264 -1.216475 4.479684 
1 1 1    1   22   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    0 f   21.250   2.5706   4.5155   1.1586   4.5155   1.1586   4.5155   1.1586   21.250   2.5706   21.250   2.5706 -0.000000 0.000000 
1 1 1    1   23    1 f   1.9902   6.9082   0.0006   0.6371  -0.1089   1.0794   0.1584   1.5547   0.0000   10.389   3.9804   9.1082 -3.980433 13.81648 
1 1 1    1   23    2 o   44.136   1.7707   19.478   1.1360   20.488   2.3073   18.498   2.2379   45.264   2.4807   43.009   2.5275 2.254814 3.541459 
1 1 1    1   23    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    4 o   11.258   10.384   1.2675   3.4163   1.2675   3.4163  ?   ?    11.258   10.384  ?   ?       ?      ? 
1 1 1    1   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    6 o   8.6385   5.9326   0.7389   1.0571   0.8120   2.4459   0.6833   1.8617   9.0111   9.0385   8.2660   7.6868 0.7450981 11.86517 
1 1 1    1   23    7 o   12.477   3.1232   1.5480   0.6448   1.8518   1.3962   1.2873   1.1982   13.608   4.4143   11.346   4.4195 2.261921 6.246424 
1 1 1    1   23    8 o   23.986   3.1608   5.7510   1.1671   5.7929   2.4756   5.7137   2.2082   24.068   4.6866   23.903   4.2426 0.1651382 6.321660 
1 1 1    1   23    9 o   17.322   8.3011   0.0000   0.0000  ?   ?    3.0004   3.5649  ?   ?    17.322   8.3011      ?      ? 
1 1 1    1   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   11 o   15.403   3.5315   2.4153   0.8671   2.6736   1.5547   2.0894   1.9607   16.351   4.2116   14.455   5.6700 1.896515 7.063064 
1 1 1    1   23   12 o   26.229   2.0959   6.8941   0.8192   7.3476   1.6141   6.4267   1.6636   27.106   2.8296   25.351   3.0925 1.755568 4.191725 
1 1 1    1   23   13 o   22.515   2.0601   5.0633   0.6959   5.1889   1.4755   4.9512   1.3170   22.779   3.0363   22.251   2.7851 0.5277729 4.120175 
1 1 1    1   23   14 o   34.854   1.4632   12.144   0.7424   11.814   1.4557   12.487   1.5151   34.371   2.0561   35.337   2.0824 -0.9659805 2.926395 
1 1 1    1   23   15 o   19.007   2.7080   3.5032   0.7798   4.8126   1.8914   2.5845   1.3269   21.938   3.9544   16.076   3.7009 5.861101 5.416078 
1 1 1    1   23   16 o   34.428   1.7988   12.026   0.8646   10.893   2.0498   12.853   1.4953   33.004   2.9716   35.852   2.0280 -2.847523 3.597662 
1 1 1    1   23   17 o   37.407   2.7279   14.286   1.3997   12.754   3.5352   15.289   2.3172   35.713   4.6470   39.102   2.8585 -3.388393 5.455832 
1 1 1    1   23   18 o   22.448   2.6354   5.0799   0.8978   4.4066   1.8518   5.7137   1.7428   20.992   4.0248   23.903   3.4033 -2.911489 5.270809 
1 1 1    1   23   19 o   9.7594   5.3842   0.9558   1.0279   0.7427   1.9706   1.1883   2.1488   8.6179   7.8541   10.901   7.3669 -2.282974 10.76837 
1 1 1    1   23   20 o   16.226   3.7323   2.6504   0.9882   2.8915   1.8914   2.3865   2.0696   17.004   4.8653   15.448   5.6612 1.556183 7.464629 
1 1 1    1   23   21 o   16.426   3.4346   2.6881   0.9086   2.1191   1.6933   3.3470   1.9607   14.557   4.9683   18.295   4.7436 -3.737663 6.869142 
1 1 1    1   23   22 o   13.963   3.5066   1.9523   0.8143   2.0498   1.6042   1.8518   1.6537   14.317   4.7983   13.608   5.1150 0.7092142 7.013295 
1 1 1    1   23   23 o   4.6409   13.882  -2.7261   2.6612  -5.1592   4.4660   0.8615   6.5851   0.0000   21.133   9.2818   18.007 -9.281752 27.76401 
1 1 1    1   24    0 o   21.156   3.6417   4.4759   1.6735   4.4759   1.6735   4.4759   1.6735   21.156   3.6417   21.156   3.6417 -0.000000 0.000000 
1 1 1    1   24    1 o   19.770   3.3834   3.9269   1.0544   3.2777   2.0795   4.5947   2.1389   18.104   5.0412   21.435   4.5140 -3.330879 6.766811 
1 1 1    1   24    2 o   0.0000   23.038  -2.2379   5.3077  -2.2379   5.3077  ?   ?    0.0000   23.038  ?   ?       ?      ? 
1 1 1    1   24    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   24    4 o   10.245   9.1785   1.0497   2.7232   1.0497   2.7232  ?   ?    10.245   9.1785  ?   ?       ?      ? 
1 1 1    1   24    5 o   15.448   9.2697   2.3865   3.7233   2.3865   3.7233  ?   ?    15.448   9.2697  ?   ?       ?      ? 
1 1 1    1   24    6 o   12.860   8.6876   2.5244   1.4127   0.6139   5.4166   3.1985   1.9112   7.8355   16.722   17.884   4.7202 -10.04879 17.37517 
1 1 1    1   24    7 o   39.191   2.1803   15.936   1.1778   12.447   2.7331   18.577   2.0696   35.281   3.6813   43.101   2.3375 -7.820179 4.360676 
1 1 1    1   24    8 o   9.7847   5.1204   0.9288   0.9446   0.7130   1.6042   1.2378   2.2974   8.4438   6.7785   11.126   7.6764 -2.681875 10.24081 
1 1 1    1   24    9 o   23.820   4.3608   0.0000   0.0000  ?   ?    5.6741   2.2677  ?   ?    23.820   4.3608      ?      ? 
1 1 1    1   24   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    2 o  264.936   6.7739  701.912   36.352  701.912   36.352  701.912   36.352  264.936   6.7739  264.936   6.7739 -0.000000 0.000000 
1 1 1    2    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    4 o   10.531   0.6388   1.1091   0.1386   1.1091   0.1386   1.1091   0.1386   10.531   0.6388   10.531   0.6388 -0.000000 0.000000 
1 1 1    2    0    5 o  250.364   3.2538  626.822   16.398  626.822   16.398  626.822   16.398  250.364   3.2538  250.364   3.2538 -0.000000 0.000000 
1 1 1    2    0    6 o  104.884   1.4580  110.006   3.0796  110.006   3.0796  110.006   3.0796  104.884   1.4580  104.884   1.4580 -0.000000 0.000000 
1 1 1    2    0    7 o   13.051   0.8808   1.7032   0.2377   1.7032   0.2377   1.7032   0.2377   13.051   0.8808   13.051   0.8808 -0.000000 0.000000 
1 1 1    2    0    8 o   39.442   0.6721   15.557   0.5347   15.557   0.5347   15.557   0.5347   39.442   0.6721   39.442   0.6721 -0.000000 0.000000 
1 1 1    2    0    9 o  206.992   2.2837  428.457   9.5063  428.457   9.5063  428.457   9.5063  206.992   2.2837  206.992   2.2837 -0.000000 0.000000 
1 1 1    2    0   10 o  298.051   3.1874  888.345   19.102  888.345   19.102  888.345   19.102  298.051   3.1874  298.051   3.1874 -0.000000 0.000000 
1 1 1    2    0   11 o  223.279   2.4590  498.536   11.041  498.536   11.041  498.536   11.041  223.279   2.4590  223.279   2.4590 -0.000000 0.000000 
1 1 1    2    0   12 o  437.922   11.258  1917.76   99.866  1917.76   99.866  1917.76   99.866  437.922   11.258  437.922   11.258 -0.000000 0.000000 
1 1 1    2    0   13 o   82.167   1.1430   67.515   1.8914   67.515   1.8914   67.515   1.8914   82.167   1.1430   82.167   1.1430 -0.000000 0.000000 
1 1 1    2    0   14 o   33.672   0.6409   11.338   0.4357   11.338   0.4357   11.338   0.4357   33.672   0.6409   33.672   0.6409 -0.000000 0.000000 
1 1 1    2    0   15 o  212.469   2.0640  451.431   8.8131  451.431   8.8131  451.431   8.8131  212.469   2.0640  212.469   2.0640 -0.000000 0.000000 
1 1 1    2    0   16 o   45.460   0.7240   20.666   0.6635   20.666   0.6635   20.666   0.6635   45.460   0.7240   45.460   0.7240 -0.000000 0.000000 
1 1 1    2    0   17 o  341.158   3.1795  1163.89   21.795  1163.89   21.795  1163.89   21.795  341.158   3.1795  341.158   3.1795 -0.000000 0.000000 
1 1 1    2    0   18 o  458.906   4.2207  2105.94   38.916  2105.94   38.916  2105.94   38.916  458.906   4.2207  458.906   4.2207 -0.000000 0.000000 
1 1 1    2    0   19 o  302.778   2.8483  916.745   17.329  916.745   17.329  916.745   17.329  302.778   2.8483  302.778   2.8483 -0.000000 0.000000 
1 1 1    2    0   20 o  142.025   1.4774  201.712   4.2184  201.712   4.2184  201.712   4.2184  142.025   1.4774  142.025   1.4774 -0.000000 0.000000 
1 1 1    2    0   21 o  289.431   2.7497  837.704   15.992  837.704   15.992  837.704   15.992  289.431   2.7497  289.431   2.7497 -0.000000 0.000000 
1 1 1    2    0   22 o  134.365   1.3602  180.541   3.6738  180.541   3.6738  180.541   3.6738  134.365   1.3602  134.365   1.3602 -0.000000 0.000000 
1 1 1    2    0   23 o  276.942   2.6317  766.971   14.646  766.971   14.646  766.971   14.646  276.942   2.6317  276.942   2.6317 -0.000000 0.000000 
1 1 1    2    0   24 f  636.956   5.7858  4057.13   74.040  4057.13   74.040  4057.13   74.040  636.956   5.7858  636.956   5.7858 -0.000000 0.000000 
1 1 1    2    0   25 o  284.617   2.6906  810.066   15.388  810.066   15.388  810.066   15.388  284.617   2.6906  284.617   2.6906 -0.000000 0.000000 
1 1 1    2    0   26 o   42.242   1.1905   17.844   1.0199   17.844   1.0199   17.844   1.0199   42.242   1.1905   42.242   1.1905 -0.000000 0.000000 
1 1 1    2    0   27 o   94.870   2.4423   90.003   4.6937   90.003   4.6937   90.003   4.6937   94.870   2.4423   94.870   2.4423 -0.000000 0.000000 
1 1 1    2    0   28 o   71.308   1.0751   50.849   1.5448   50.849   1.5448   50.849   1.5448   71.308   1.0751   71.308   1.0751 -0.000000 0.000000 
1 1 1    2    0   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   31 o   0.0000   10.901  -2.5647   1.1883  -2.5647   1.1883  -2.5647   1.1883   0.0000   10.901   0.0000   10.901 -0.000000 0.000000 
1 1 1    2    0   32 o  342.258   3.2267  1171.41   22.191  1171.41   22.191  1171.41   22.191  342.258   3.2267  342.258   3.2267 -0.000000 0.000000 
1 1 1    2    0   33 o  136.837   1.4433  187.245   3.9709  187.245   3.9709  187.245   3.9709  136.837   1.4433  136.837   1.4433 -0.000000 0.000000 
1 1 1    2    0   34 o   84.268   1.1149   71.010   1.8914   71.010   1.8914   71.010   1.8914   84.268   1.1149   84.268   1.1149 -0.000000 0.000000 
1 1 1    2    0   35 o  216.012   2.1122  466.611   9.1696  466.611   9.1696  466.611   9.1696  216.012   2.1122  216.012   2.1122 -0.000000 0.000000 
1 1 1    2    0   36 o  527.261   4.8606  2780.04   51.493  2780.04   51.493  2780.04   51.493  527.261   4.8606  527.261   4.8606 -0.000000 0.000000 
1 1 1    2    0   37 o  172.251   1.7815  296.706   6.1692  296.706   6.1692  296.706   6.1692  172.251   1.7815  172.251   1.7815 -0.000000 0.000000 
1 1 1    2    0   38 o   72.274   1.2228   52.235   1.7824   52.235   1.7824   52.235   1.7824   72.274   1.2228   72.274   1.2228 -0.000000 0.000000 
1 1 1    2    0   39 o   30.736   1.7694   9.4469   1.1190   9.4469   1.1190   9.4469   1.1190   30.736   1.7694   30.736   1.7694 -0.000000 0.000000 
1 1 1    2    0   40 o   39.304   1.5443   15.448   1.2378   15.448   1.2378   15.448   1.2378   39.304   1.5443   39.304   1.5443 -0.000000 0.000000 
1 1 1    2    0   41 o   76.475   1.2331   58.484   1.9013   58.484   1.9013   58.484   1.9013   76.475   1.2331   76.475   1.2331 -0.000000 0.000000 
1 1 1    2    0   42 o  242.081   2.3569  586.034   11.467  586.034   11.467  586.034   11.467  242.081   2.3569  242.081   2.3569 -0.000000 0.000000 
1 1 1    2    0   43 o  127.936   1.4278  163.677   3.6738  163.677   3.6738  163.677   3.6738  127.936   1.4278  127.936   1.4278 -0.000000 0.000000 
1 1 1    2    0   44 o  354.485   3.3295  1256.59   23.716  1256.59   23.716  1256.59   23.716  354.485   3.3295  354.485   3.3295 -0.000000 0.000000 
1 1 1    2    0   45 o   78.947   1.4418   62.326   2.2974   62.326   2.2974   62.326   2.2974   78.947   1.4418   78.947   1.4418 -0.000000 0.000000 
1 1 1    2    0   46 o  298.647   2.9103  891.900   17.468  891.900   17.468  891.900   17.468  298.647   2.9103  298.647   2.9103 -0.000000 0.000000 
1 1 1    2    0   47 o  107.545   1.4769  115.660   3.1985  115.660   3.1985  115.660   3.1985  107.545   1.4769  107.545   1.4769 -0.000000 0.000000 
1 1 1    2    0   48 o  338.512   3.2142  1145.91   21.865  1145.91   21.865  1145.91   21.865  338.512   3.2142  338.512   3.2142 -0.000000 0.000000 
1 1 1    2    0   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   50 o  387.105   3.6625  1498.50   28.489  1498.50   28.489  1498.50   28.489  387.105   3.6625  387.105   3.6625 -0.000000 0.000000 
1 1 1    2    0   51 o   14.760   6.1611   2.1785   2.1983   2.1785   2.1983   2.1785   2.1983   14.760   6.1611   14.760   6.1611 -0.000000 0.000000 
1 1 1    2    0   52 o  151.874   1.9887  230.657   6.0801  230.657   6.0801  230.657   6.0801  151.874   1.9887  151.874   1.9887 -0.000000 0.000000 
1 1 1    2    0   53 o   53.874   2.2418   29.024   2.4657   29.024   2.4657   29.024   2.4657   53.874   2.2418   53.874   2.2418 -0.000000 0.000000 
1 1 1    2    0   54 o   30.574   3.9116   9.3479   2.5449   9.3479   2.5449   9.3479   2.5449   30.574   3.9116   30.574   3.9116 -0.000000 0.000000 
1 1 1    2    0   55 o   76.578   1.9535   58.642   3.0301   58.642   3.0301   58.642   3.0301   76.578   1.9535   76.578   1.9535 -0.000000 0.000000 
1 1 1    2    0   56 o  121.701   2.0855  148.110   5.1195  148.110   5.1195  148.110   5.1195  121.701   2.0855  121.701   2.0855 -0.000000 0.000000 
1 1 1    2    0   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   59 o   77.752   2.2101   60.454   3.4856   60.454   3.4856   60.454   3.4856   77.752   2.2101   77.752   2.2101 -0.000000 0.000000 
1 1 1    2    0   60 o  123.136   2.1762  151.626   5.4067  151.626   5.4067  151.626   5.4067  123.136   2.1762  123.136   2.1762 -0.000000 0.000000 
1 1 1    2    0   61 o  162.428   2.3605  263.830   7.7239  263.830   7.7239  263.830   7.7239  162.428   2.3605  162.428   2.3605 -0.000000 0.000000 
1 1 1    2    0   62 o   76.804   2.1112   58.989   3.2876   58.989   3.2876   58.989   3.2876   76.804   2.1112   76.804   2.1112 -0.000000 0.000000 
1 1 1    2    0   63 o   59.524   2.8989   35.431   3.5352   35.431   3.5352   35.431   3.5352   59.524   2.8989   59.524   2.8989 -0.000000 0.000000 
1 1 1    2    0   64 o   55.921   3.5443   31.272   4.0897   31.272   4.0897   31.272   4.0897   55.921   3.5443   55.921   3.5443 -0.000000 0.000000 
1 1 1    2    0   65 o   20.321   6.8769   4.1293   3.2678   4.1293   3.2678   4.1293   3.2678   20.321   6.8769   20.321   6.8769 -0.000000 0.000000 
1 1 1    2    0   66 o   5.2656   15.961   0.2773   4.2283   0.2773   4.2283   0.2773   4.2283   5.2656   15.961   5.2656   15.961 -0.000000 0.000000 
1 1 1    2    0   67 o   32.383   5.0890   10.487   3.5550   10.487   3.5550   10.487   3.5550   32.383   5.0890   32.383   5.0890 -0.000000 0.000000 
1 1 1    2    0   68 o   48.444   3.9383   23.469   3.9709   23.469   3.9709   23.469   3.9709   48.444   3.9383   48.444   3.9383 -0.000000 0.000000 
1 1 1    2    0   69 o   96.777   3.1167   93.657   6.1296   93.657   6.1296   93.657   6.1296   96.777   3.1167   96.777   3.1167 -0.000000 0.000000 
1 1 1    2    0   70 o  112.658   2.8685  126.919   6.5455  126.919   6.5455  126.919   6.5455  112.658   2.8685  112.658   2.8685 -0.000000 0.000000 
1 1 1    2    0   71 o   68.431   3.5130   46.828   4.9314   46.828   4.9314   46.828   4.9314   68.431   3.5130   68.431   3.5130 -0.000000 0.000000 
1 1 1    2    0   72 o   87.405   3.5150   76.397   6.2682   76.397   6.2682   76.397   6.2682   87.405   3.5150   87.405   3.5150 -0.000000 0.000000 
1 1 1    2    0   73 o   55.735   7.1383   31.064   8.4666   31.064   8.4666   31.064   8.4666   55.735   7.1383   55.735   7.1383 -0.000000 0.000000 
1 1 1    2    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    1 o  155.700   1.3276  242.417   2.9409  243.718   5.9216  241.133   5.8424  156.115   1.8852  155.285   1.8699 0.8299713 2.655293 
1 1 1    2    1    2 o  312.610   5.7694  973.721   25.734  1048.08   55.255  908.902   48.165  323.741   8.4243  301.480   7.8850 22.26065 11.53873 
1 1 1    2    1    3 o  281.626   3.3701  792.313   13.321  785.281   24.073  801.025   29.826  280.229   4.2628  283.024   5.2210 -2.795319 6.740199 
1 1 1    2    1    4 o  208.297   1.5239  433.074   4.4916  448.183   9.6053  419.802   8.4368  211.703   2.2566  204.891   2.0486 6.812454 3.047771 
1 1 1    2    1    5 o  170.444   1.2211  290.474   2.9579  294.715   5.9910  286.338   5.8424  171.673   1.7361  169.215   1.7176 2.457535 2.442176 
1 1 1    2    1    6 o  144.117   1.1366  207.589   2.3276  203.049   4.5254  212.397   4.7928  142.495   1.5792  145.738   1.6351 -3.243149 2.273194 
1 1 1    2    1    7 o  142.796   1.1361  203.844   2.3064  208.624   4.7036  199.246   4.5254  144.438   1.6192  141.155   1.5940 3.283554 2.272126 
1 1 1    2    1    8 o  106.637   0.8862  113.713   1.3442  113.492   2.6736  113.937   2.7034  106.532   1.2475  106.741   1.2589 -0.2089310 1.772337 
1 1 1    2    1    9 o  126.695   1.0317  160.511   1.8590  159.815   3.6837  161.221   3.7530  126.418   1.4487  126.973   1.4694 -0.5549240 2.063410 
1 1 1    2    1   10 o  252.102   1.9357  635.411   6.9370  624.772   13.636  646.429   14.121  249.954   2.7129  254.250   2.7620 -4.295212 3.871463 
1 1 1    2    1   11 o  136.298   1.1046  185.635   2.1386  190.384   4.4363  181.214   4.1293  137.980   1.5983  134.616   1.5251 3.363815 2.209202 
1 1 1    2    1   12 o  161.715   1.3013  261.434   2.9913  257.443   5.8424  265.622   6.1296  160.450   1.8104  162.979   1.8698 -2.528961 2.602616 
1 1 1    2    1   13 o  277.188   2.1319  768.292   8.4008  765.179   16.587  771.486   17.022  276.619   2.9820  277.756   3.0475 -1.137817 4.263774 
1 1 1    2    1   14 o  142.312   1.1570  202.525   2.3419  204.663   4.7036  200.405   4.6640  143.060   1.6346  141.564   1.6378 1.496017 2.313966 
1 1 1    2    1   15 o  238.592   1.7321  569.217   5.8741  575.191   11.863  563.358   11.635  239.831   2.4606  237.352   2.4385 2.479843 3.464248 
1 1 1    2    1   16 o   21.329   0.6822   4.5461   0.2102   4.6640   0.4357   4.4363   0.4060   21.596   0.9862   21.062   0.9427 0.5338993 1.364306 
1 1 1    2    1   17 o  171.414   1.3052  293.828   3.1811  293.626   6.3375  294.032   6.3871  171.355   1.8394  171.474   1.8524 -0.1184387 2.610487 
1 1 1    2    1   18 o  177.769   1.3088  316.011   3.3073  317.590   6.6544  314.451   6.5752  178.210   1.8573  177.328   1.8444 0.8829041 2.617519 
1 1 1    2    1   19 o  288.819   2.0637  834.172   8.4714  836.674   16.884  831.653   17.002  289.253   2.9039  288.384   2.9330 0.8691406 4.127341 
1 1 1    2    1   20 o  324.183   2.2937  1050.91   10.567  1047.18   20.904  1054.72   21.369  323.602   3.2139  324.765   3.2735 -1.163788 4.587486 
1 1 1    2    1   21 o  201.002   1.4824  404.015   4.2357  403.325   8.4368  404.711   8.5062  200.829   2.0896  201.174   2.1031 -0.3448639 2.964746 
1 1 1    2    1   22 o   94.052   0.8066   88.455   1.0793   89.112   2.1686   87.805   2.1488   94.399   1.1417   93.704   1.1397 0.6949005 1.613203 
1 1 1    2    1   23 o  261.849   1.9002  685.611   7.0723  679.335   14.032  691.990   14.259  260.641   2.6780  263.057   2.6965 -2.416534 3.800391 
1 1 1    2    1   24 f  382.184   2.6931  1460.63   14.628  1456.52   29.113  1464.78   29.400  381.643   3.7953  382.725   3.8218 -1.081757 5.386158 
1 1 1    2    1   25 o  361.369   2.5417  1305.88   13.054  1310.54   26.113  1301.22   26.103  362.014   3.5888  360.724   3.6001 1.290649 5.083347 
1 1 1    2    1   26 o  287.236   2.2028  825.014   8.9949  827.762   18.220  822.335   17.765  287.708   3.1492  286.764   3.0809 0.9446106 4.405659 
1 1 1    2    1   27 o  275.728   3.7028  760.030   14.570  775.121   29.747  745.542   28.559  278.410   5.2920  273.046   5.1805 5.363708 7.405560 
1 1 1    2    1   28 o  147.520   1.2773  217.629   2.6811  218.962   5.3473  216.288   5.3770  147.974   1.7959  147.067   1.8169 0.9061890 2.554675 
1 1 1    2    1   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   30 o  230.014   6.2165   0.0000   0.0000  ?   ?   529.066   28.984  ?   ?   230.014   6.2165      ?      ? 
1 1 1    2    1   31 o  247.130   1.8848  610.814   6.6075  608.711   13.745  612.761   12.725  246.721   2.7699  247.540   2.5570 -0.8194122 3.769693 
1 1 1    2    1   32 o  159.491   1.2346  254.375   2.7998  254.868   5.5751  253.878   5.6246  159.646   1.7366  159.335   1.7553 0.3104401 2.469225 
1 1 1    2    1   33 o  119.738   1.0086  143.374   1.7180  143.090   3.4559  143.654   3.4163  119.620   1.4359  119.856   1.4168 -0.2356949 2.017236 
1 1 1    2    1   34 o  256.379   1.8646  657.288   6.7954  661.322   13.655  653.291   13.527  257.162   2.6415  255.596   2.6326 1.566223 3.729294 
1 1 1    2    1   35 o  293.551   2.1257  861.716   8.8700  866.242   17.785  857.211   17.696  294.320   3.0060  292.782   3.0065 1.538239 4.251489 
1 1 1    2    1   36 o  161.275   1.2813  260.107   2.9385  262.295   5.8622  257.908   5.8919  161.955   1.7998  160.595   1.8240 1.360031 2.562523 
1 1 1    2    1   37 o  110.528   0.9633  122.166   1.5151  122.928   3.0301  121.404   3.0301  110.873   1.3582  110.183   1.3666 0.6898499 1.926690 
1 1 1    2    1   38 o  295.734   2.1255  874.578   8.9342  873.253   17.775  875.917   17.963  295.509   2.9923  295.959   3.0193 -0.4503784 4.250920 
1 1 1    2    1   39 o   82.165   0.9342   67.488   1.0934   66.524   2.1290   68.505   2.2478   81.562   1.2949   82.768   1.3470 -1.205185 1.868420 
1 1 1    2    1   40 o  123.385   1.0366  152.240   1.8196  152.665   3.6342  151.814   3.6441  123.558   1.4620  123.213   1.4700 0.3450928 2.073245 
1 1 1    2    1   41 o  108.542   0.9983  117.812   1.5423  117.462   3.0697  118.165   3.0995  108.380   1.4071  108.704   1.4164 -0.3238754 1.996508 
1 1 1    2    1   42 o   32.971   1.2880   10.867   0.6159   9.8133   1.1982   11.982   1.2675   31.326   1.8574   34.615   1.7849 -3.288734 2.575960 
1 1 1    2    1   43 o   76.034   1.0242   57.780   1.1100   58.741   2.3073   56.889   2.1389   76.643   1.4907   75.425   1.4048 1.217720 2.048354 
1 1 1    2    1   44 o   58.388   0.9866   34.080   0.8238   33.589   1.6042   34.599   1.6933   57.956   1.3678   58.821   1.4222 -0.8649330 1.973214 
1 1 1    2    1   45 o  350.208   2.5333  1226.46   12.611  1230.30   25.212  1222.61   25.231  350.757   3.5756  349.658   3.5896 1.098511 5.066585 
1 1 1    2    1   46 o   63.221   1.1455   39.970   1.0373   39.382   2.0696   40.560   2.0795   62.755   1.6278   63.687   1.6122 -0.9319572 2.291078 
1 1 1    2    1   47 o  257.100   1.9423  660.902   7.0982  669.026   14.428  653.034   13.972  258.655   2.7741  255.545   2.7194 3.110153 3.884666 
1 1 1    2    1   48 o  141.076   1.5254  198.955   3.0590  200.702   6.3970  197.355   5.8622  141.669   2.2400  140.483   2.0712 1.186249 3.050802 
1 1 1    2    1   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   50 o   91.674   1.1564   84.042   1.5125   83.962   3.0499   84.121   3.0004   91.631   1.6494   91.717   1.6214 -0.8641052E-01 2.312865 
1 1 1    2    1   51 o  109.853   1.2315  120.641   1.9276  122.730   3.9412  118.641   3.7728  110.784   1.7647  108.922   1.7183 1.861435 2.463097 
1 1 1    2    1   52 o  197.042   1.5655  388.256   4.3868  390.600   8.7834  385.917   8.7636  197.636   2.2098  196.448   2.2180 1.188553 3.130914 
1 1 1    2    1   53 o  149.042   1.3132  222.137   2.7850  221.457   5.5850  222.814   5.5552  148.814   1.8648  149.270   1.8494 -0.4551239 2.626326 
1 1 1    2    1   54 o   62.221   1.4541   38.735   1.2997   36.827   2.5944   40.649   2.6043   60.685   2.1012   63.757   2.0107 -3.071571 2.908272 
1 1 1    2    1   55 o  275.658   2.1460  759.864   8.4117  757.970   16.715  761.782   16.933  275.312   3.0191  276.004   3.0507 -0.6915283 4.292071 
1 1 1    2    1   56 o  127.426   1.3865  162.370   2.5174  162.805   5.0898  161.944   4.9809  127.595   1.9792  127.257   1.9422 0.3380356 2.772956 
1 1 1    2    1   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   59 o   24.974   3.2785   6.2523   1.2593   5.2681   2.4558   7.2882   2.5845   22.952   4.8396   26.997   4.4242 -4.044313 6.557077 
1 1 1    2    1   60 o   95.362   1.5178   90.945   2.0692   91.379   4.0798   90.498   4.1986   95.593   2.1106   95.130   2.1818 0.4620895 3.035599 
1 1 1    2    1   61 f  105.858   1.4510  112.120   2.1886  113.739   4.2382  110.392   4.5254  106.648   1.9688  105.068   2.1319 1.580894 2.901975 
1 1 1    2    1   62 o  123.097   1.6372  151.504   2.8752  152.745   5.8820  150.318   5.6246  123.590   2.3572  122.604   2.2727 0.9854355 3.274377 
1 1 1    2    1   63 o   49.799   2.4165   24.769   1.7580   26.717   3.6441   22.954   3.3965   51.688   3.4124   47.910   3.4224 3.778091 4.832986 
1 1 1    2    1   64 o   51.013   2.3968   25.945   1.7801   24.429   3.3470   27.667   3.8025   49.426   3.2772   52.600   3.4983 -3.173794 4.793544 
1 1 1    2    1   65 o   81.917   1.8597   67.171   2.1845   65.098   4.4858   69.139   4.2580   80.684   2.7336   83.150   2.5222 -2.466034 3.719394 
1 1 1    2    1   66 o   85.331   2.0191   72.671   2.4711   76.367   5.2186   69.347   4.6937   87.388   2.9365   83.275   2.7721 4.113846 4.038264 
1 1 1    2    1   67 o   13.155   8.2486   2.0339   2.0383   0.6734   4.2679   3.2777   3.9015   8.2059   14.023   18.104   8.6897 -9.898535 16.49727 
1 1 1    2    1   68 f   53.490   2.8456   28.672   2.2271   26.905   4.5452   30.371   4.3670   51.870   4.2105   55.110   3.8290 -3.239727 5.691186 
1 1 1    2    1   69 o   67.259   2.4862   45.389   2.3868   43.788   5.2780   46.710   4.3571   66.173   3.8746   68.344   3.1165 -2.171623 4.972439 
1 1 1    2    1   70 o   44.591   3.5457   19.884   2.3617   19.825   4.7135   19.943   4.7333   44.525   5.0112   44.658   5.0177 -0.1332397 7.091451 
1 1 1    2    1   71 o   28.533   5.2655   8.2014   2.3839   6.7237   4.7433   9.6945   4.7928   25.930   7.9328   31.136   6.9262 -5.205755 10.53094 
1 1 1    2    1   72 o   63.835   2.9416   40.675   2.7369   42.976   5.7434   38.580   5.2285   65.556   4.2432   62.113   4.0752 3.443798 5.883164 
1 1 1    2    1   73 o   78.805   3.8845   62.113   4.4680   61.870   9.3281   62.336   8.5755   78.658   5.7215   78.953   5.2558 -0.2952957 7.769082 
1 1 1    2    2    0 o  108.398   1.0726  117.502   2.3370  117.502   2.3370  117.502   2.3370  108.398   1.0726  108.398   1.0726 -0.000000 0.000000 
1 1 1    2    2    1 o  224.587   1.6632  504.224   5.2915  507.825   11.150  500.973   10.071  225.350   2.4605  223.824   2.2385 1.525574 3.326422 
1 1 1    2    2    2 o  125.514   0.8743  157.526   1.5595  159.270   3.1490  155.814   3.0896  126.202   1.2415  124.826   1.2315 1.376717 1.748655 
1 1 1    2    2    3 o  330.768   4.3433  1094.07   20.505  1095.92   41.214  1092.23   40.808  331.047   6.1673  330.490   6.1172 0.5568542 8.686561 
1 1 1    2    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    5 o   63.254   0.5747   40.012   0.5174   40.194   1.0299   39.827   1.0398   63.399   0.8071   63.109   0.8185 0.2896194 1.149454 
1 1 1    2    2    6 o  322.600   2.6655  1040.65   12.231  1032.23   24.251  1049.22   24.677  321.283   3.7522  323.917   3.7870 -2.633698 5.331053 
1 1 1    2    2    7 o  357.268   2.9384  1276.37   14.932  1267.01   29.678  1285.84   30.054  355.951   4.1446  358.586   4.1664 -2.634491 5.876804 
1 1 1    2    2    8 o  370.530   3.2392  1374.87   17.040  1435.37   33.401  1311.86   34.787  378.863   4.3827  362.196   4.7708 16.66705 6.478327 
1 1 1    2    2    9 o   84.966   0.8431   72.175   1.0191   71.545   1.9805   72.842   2.0993   84.584   1.1627   85.348   1.2211 -0.7633667 1.686140 
1 1 1    2    2   10 o  255.358   2.1541  652.066   7.8250  650.350   15.537  653.806   15.765  255.020   3.0282  255.696   3.0643 -0.6766815 4.308162 
1 1 1    2    2   11 o  223.542   1.8978  499.706   6.0353  499.002   12.002  500.418   12.140  223.383   2.6704  223.700   2.6973 -0.3167114 3.795553 
1 1 1    2    2   12 o   55.593   0.6280   30.906   0.4976   31.698   1.0001   30.123   0.9902   56.301   0.8813   54.885   0.8948 1.416092 1.255955 
1 1 1    2    2   13 o  271.232   2.2917  735.668   8.8428  732.085   17.656  739.264   17.715  270.571   3.2433  271.894   3.2385 -1.323456 4.583313 
1 1 1    2    2   14 o  266.402   2.2736  709.697   8.6175  713.716   17.270  705.695   17.200  267.155   3.2129  265.649   3.2180 1.505432 4.547267 
1 1 1    2    2   15 o  187.303   1.6412  350.781   4.3738  355.952   8.8527  345.733   8.6448  188.667   2.3317  185.939   2.3103 2.728012 3.282429 
1 1 1    2    2   16 o  262.731   2.2043  690.269   8.2387  696.307   16.527  684.266   16.428  263.876   3.1132  261.585   3.1215 2.291565 4.408617 
1 1 1    2    2   17 o  255.305   1.9674  651.785   7.1417  647.597   14.180  656.034   14.388  254.479   2.7710  256.132   2.7935 -1.652298 3.934768 
1 1 1    2    2   18 o  245.440   1.8997  602.429   6.6294  605.057   13.180  599.769   13.339  245.979   2.6647  244.902   2.7083 1.077225 3.799371 
1 1 1    2    2   19 o  140.915   1.1758  198.579   2.3567  199.969   4.6937  197.177   4.7333  141.410   1.6500  140.420   1.6754 0.9908295 2.351499 
1 1 1    2    2   20 o  217.720   1.7175  474.034   5.3175  476.365   10.586  471.681   10.685  218.258   2.4117  217.182   2.4461 1.075653 3.435058 
1 1 1    2    2   21 o  121.628   0.9633  147.823   1.6634  144.743   3.1985  151.160   3.4658  120.309   1.3220  122.947   1.4015 -2.637856 1.926628 
1 1 1    2    2   22 o  105.519   0.9142  111.270   1.3675  112.779   2.8915  109.917   2.5944  106.197   1.3528  104.841   1.2301 1.356056 1.828420 
1 1 1    2    2   23 o  502.906   3.4763  2529.10   24.844  2517.31   49.433  2541.02   49.948  501.728   4.9023  504.085   4.9302 -2.356964 6.952650 
1 1 1    2    2   24 o  303.810   2.1569  923.038   9.3132  933.886   18.626  912.190   18.626  305.595   3.0325  302.025   3.0680 3.570679 4.313796 
1 1 1    2    2   25 o  154.759   1.2004  239.511   2.6411  240.034   5.2186  238.975   5.3473  154.930   1.6751  154.588   1.7200 0.3423309 2.400888 
1 1 1    2    2   26 o  297.486   2.7924  884.978   11.826  887.156   23.647  882.799   23.657  297.852   3.9435  297.119   3.9547 0.7323303 5.584871 
1 1 1    2    2   27 o  267.370   1.9831  714.673   7.5201  719.697   15.695  710.052   14.438  268.272   2.9095  266.468   2.6955 1.803680 3.966182 
1 1 1    2    2   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   30 f  222.016   1.7247  492.865   5.4330  494.110   11.309  491.714   10.457  222.286   2.5293  221.746   2.3455 0.5396881 3.449428 
1 1 1    2    2   31 o  355.623   2.6050  1264.56   13.139  1267.81   27.370  1261.55   25.271  356.064   3.8229  355.183   3.5398 0.8813171 5.210092 
1 1 1    2    2   32 o  125.480   1.0154  157.454   1.8121  157.854   3.6144  157.052   3.6342  125.640   1.4302  125.320   1.4417 0.3196106 2.030762 
1 1 1    2    2   33 o  141.323   1.1221  199.713   2.2551  200.553   4.5551  198.890   4.4660  141.617   1.5992  141.028   1.5746 0.5885925 2.244279 
1 1 1    2    2   34 o  393.297   2.8011  1546.79   15.658  1555.19   31.509  1538.49   31.123  394.359   3.9750  392.236   3.9476 2.123749 5.602116 
1 1 1    2    2   35 o  149.616   1.1844  223.825   2.5197  221.784   4.9710  225.923   5.1096  148.924   1.6597  150.307   1.6902 -1.383270 2.368870 
1 1 1    2    2   36 o  194.950   1.4738  380.067   4.0847  382.302   8.1398  377.816   8.1992  195.525   2.0705  194.375   2.0978 1.150497 2.947529 
1 1 1    2    2   37 o   94.399   0.9099   89.112   1.2229   89.151   2.4360   89.072   2.4558   94.420   1.2813   94.378   1.2922 0.4196167E-01 1.819741 
1 1 1    2    2   38 o   45.137   0.8727   20.363   0.5634   20.122   1.0794   20.627   1.1784   44.857   1.1874   45.417   1.2793 -0.5594368 1.745418 
1 1 1    2    2   39 o  152.534   1.2291  232.672   2.6658  233.073   5.2681  232.261   5.3968  152.667   1.7157  152.401   1.7604 0.2661743 2.458201 
1 1 1    2    2   40 o  170.137   1.3292  289.436   3.2151  287.001   6.3375  291.943   6.5257  169.411   1.8602  170.863   1.8991 -1.452148 2.658379 
1 1 1    2    2   41 o   45.201   1.0892   20.428   0.7079   21.221   1.4358   19.656   1.3962   46.066   1.5330   44.335   1.5476 1.730701 2.178324 
1 1 1    2    2   42 o  175.372   1.3946  307.544   3.4779  306.529   6.8921  308.579   7.0208  175.080   1.9573  175.664   1.9871 -0.5844116 2.789226 
1 1 1    2    2   43 o   83.801   0.9841   70.231   1.1759   69.703   2.3667   70.753   2.3370   83.488   1.4055   84.115   1.3779 -0.6262665 1.968264 
1 1 1    2    2   44 o   97.603   0.9902   95.272   1.3764   96.083   2.7331   94.449   2.7727   98.022   1.3843   97.185   1.4162 0.8370056 1.980386 
1 1 1    2    2   45 o   99.246   1.0453   98.483   1.4772   99.262   3.0202   97.737   2.8915   99.630   1.5044   98.862   1.4517 0.7682724 2.090610 
1 1 1    2    2   46 o   87.682   1.0336   76.886   1.2922   76.437   2.6043   77.328   2.5647   87.428   1.4769   87.936   1.4464 -0.5082092 2.067219 
1 1 1    2    2   47 o   63.421   1.1177   40.219   1.0149   39.758   2.0102   40.689   2.0498   63.054   1.5744   63.788   1.5870 -0.7338486 2.235431 
1 1 1    2    2   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   50 o  111.274   1.1634  123.819   1.8443  124.354   3.6936  123.285   3.6837  111.514   1.6440  111.034   1.6466 0.4805527 2.326806 
1 1 1    2    2   51 o  207.374   1.7373  429.886   5.1196  435.557   10.566  424.556   9.9321  208.700   2.5162  206.048   2.3962 2.652603 3.474628 
1 1 1    2    2   52 o  302.900   2.4079  917.481   10.373  915.864   20.726  919.102   20.765  302.632   3.4051  303.167   3.4056 -0.5344849 4.815889 
1 1 1    2    2   53 o  207.668   1.7938  431.248   5.3001  428.091   10.546  434.438   10.655  206.904   2.5330  208.432   2.5405 -1.528275 3.587542 
1 1 1    2    2   54 o  194.193   1.6496  377.108   4.5575  377.014   9.0706  377.202   9.1597  194.169   2.3219  194.217   2.3440 -0.4844666E-01 3.299287 
1 1 1    2    2   55 o   90.255   1.3434   81.413   1.7318   78.793   3.3767   84.170   3.5550   88.766   1.8821   91.744   1.9174 -2.978783 2.686754 
1 1 1    2    2   56 o   0.0000   12.106  -3.5273   1.4439  -4.6145   2.5746  -2.1389   3.2876   0.0000   16.046   0.0000   18.132 0.000000 24.21203 
1 1 1    2    2   57 o  175.778   2.9232  309.168   7.3451  326.037   14.725  292.378   14.656  180.565   4.0324  170.991   4.2331 9.574081 5.846318 
1 1 1    2    2   58 o   90.030   3.6010   81.830   4.3092   77.912   11.259   84.260   6.9812   88.268   6.1626   91.793   3.7270 -3.525169 7.201998 
1 1 1    2    2   59 o   96.303   1.4426   92.747   1.9854   94.410   3.9808   91.092   3.9610   97.165   2.0273   95.442   2.0530 1.722321 2.885260 
1 1 1    2    2   60 o   66.129   1.5698   43.725   1.4926   42.927   2.9509   44.541   3.0202   65.519   2.2145   66.739   2.2256 -1.220413 3.139670 
1 1 1    2    2   61 o  150.658   1.6438  227.127   3.5219  222.824   7.2684  231.172   6.8327  149.273   2.4151  152.043   2.2306 -2.770416 3.287550 
1 1 1    2    2   62 o   77.611   1.6422   60.224   1.8289   59.523   3.5946   60.949   3.7233   77.151   2.2954   78.070   2.3492 -0.9186554 3.284490 
1 1 1    2    2   63 o   68.868   1.8434   47.404   1.8283   46.145   3.5649   48.730   3.7530   67.930   2.5751   69.807   2.6383 -1.876427 3.686699 
1 1 1    2    2   64 o  152.639   1.6661  232.989   3.6243  231.300   7.2486  234.677   7.2486  152.086   2.3647  153.192   2.3479 -1.106125 3.332278 
1 1 1    2    2   65 o   6.9658   8.5754  -1.1465   1.2968  -3.1985   2.1587   1.9409   3.2480   0.0000   14.693   13.932   8.8476 -13.93152 17.15085 
1 1 1    2    2   66 o   82.067   1.9197   67.375   2.2599   66.683   4.6838   68.020   4.3670   81.660   2.8192   82.474   2.6063 -0.8144760 3.839386 
1 1 1    2    2   67 o   79.715   1.8897   63.509   2.1649   66.267   4.4363   60.880   4.2283   81.404   2.6807   78.026   2.6641 3.378853 3.779357 
1 1 1    2    2   68 f   66.345   2.3332   44.019   2.2418   44.145   4.3868   43.887   4.5848   66.442   3.2230   66.248   3.3744 0.1940308 4.666339 
1 1 1    2    2   69 o   40.580   3.3498   16.468   2.0274   16.468   4.2679   16.468   3.8619   40.580   4.9560   40.580   4.5080 0.000000 6.699532 
1 1 1    2    2   70 o   34.826   4.1844   12.225   2.2157   13.675   4.2877   10.675   4.5848   36.980   5.4027   32.672   6.3912 4.307720 8.368829 
1 1 1    2    2   71 o   31.168   5.5691   9.7312   2.7603   8.9716   5.5354   10.487   5.5057   29.953   8.1355   32.383   7.6074 -2.430498 11.13816 
1 1 1    2    2   72 o   73.196   3.0714   53.557   3.2713   56.889   6.6841   50.364   6.4069   75.425   4.3079   70.967   4.3789 4.457664 6.142701 
1 1 1    2    3    0 o  109.579   1.1104  120.077   2.4459  120.077   2.4459  120.077   2.4459  109.579   1.1104  109.579   1.1104 -0.000000 0.000000 
1 1 1    2    3    1 o  205.448   1.3814  422.068   4.0325  426.160   8.1299  418.040   8.0011  206.436   1.9598  204.460   1.9474 1.976151 2.762802 
1 1 1    2    3    2 o  343.882   2.8402  1182.51   13.892  1174.15   27.608  1190.98   27.964  342.658   4.0051  345.106   4.0281 -2.447662 5.680309 
1 1 1    2    3    3 o  210.061   1.4191  441.254   4.2357  442.222   8.4864  440.291   8.4567  210.291   2.0082  209.831   2.0055 0.4596252 2.838120 
1 1 1    2    3    4 o  167.400   1.3432  280.446   3.1900  309.519   6.4960  252.393   6.2682  175.932   1.8366  158.869   1.9607 17.06300 2.686494 
1 1 1    2    3    5 o  381.167   3.0095  1452.75   16.260  1455.71   34.143  1450.06   31.044  381.538   4.4485  380.796   4.0546 0.7416992 6.019072 
1 1 1    2    3    6 o   71.368   0.6023   50.906   0.6107   51.819   1.2675   50.057   1.1784   71.986   0.8751   70.751   0.8279 1.234886 1.204664 
1 1 1    2    3    7 o  302.040   2.2111  912.124   9.4691  908.437   18.161  916.141   19.785  301.403   2.9978  302.678   3.2509 -1.275330 4.422122 
1 1 1    2    3    8 o  143.893   1.3392  206.822   2.7292  210.931   5.8325  203.207   5.1294  145.235   1.9943  142.551   1.7880 2.683899 2.678411 
1 1 1    2    3    9 o  140.584   1.3813  197.633   2.7651  196.186   5.4958  199.098   5.5652  140.067   1.9483  141.102   1.9584 -1.035431 2.762502 
1 1 1    2    3   10 o  198.804   1.7041  395.229   4.8200  396.156   9.6449  394.304   9.6350  199.037   2.4083  198.571   2.4115 0.4657288 3.408107 
1 1 1    2    3   11 o   64.215   0.7899   41.194   0.7201   40.521   1.3566   41.956   1.5349   63.656   1.0568   64.774   1.1742 -1.118000 1.579719 
1 1 1    2    3   12 o  148.098   1.4778  219.278   3.1149  216.873   6.0801  221.804   6.3871  147.266   2.0501  148.931   2.1291 -1.664886 2.955621 
1 1 1    2    3   13 o  337.732   3.1201  1140.58   14.999  1149.40   30.202  1131.88   29.796  339.028   4.4254  336.435   4.3995 2.593384 6.240137 
1 1 1    2    3   14 o  133.739   1.3258  178.845   2.5249  176.619   5.0007  181.115   5.0997  132.898   1.8683  134.579   1.8815 -1.680771 2.651543 
1 1 1    2    3   15 o  171.969   1.4842  295.736   3.6317  296.399   7.2585  295.072   7.2684  172.162   2.0953  171.777   2.1028 0.3858032 2.968477 
1 1 1    2    3   16 o  121.128   1.1360  146.604   1.9539  143.961   3.7332  149.507   4.0996  119.984   1.5458  122.273   1.6651 -2.289040 2.271968 
1 1 1    2    3   17 o  255.152   2.1307  651.024   7.7337  651.242   15.438  650.806   15.497  255.194   3.0070  255.109   3.0195 0.8538818E-01 4.261402 
1 1 1    2    3   18 o  104.104   1.0487  108.379   1.5543  108.243   3.1589  108.511   3.0598  104.040   1.5072  104.168   1.4585 -0.1284103 2.097332 
1 1 1    2    3   19 o   63.215   0.6898   39.959   0.6213   40.144   1.2576   39.778   1.2279   63.360   0.9848   63.070   0.9660 0.2897949 1.379507 
1 1 1    2    3   20 o  160.184   1.4357  256.607   3.2727  258.938   6.5158  254.254   6.5752  160.915   2.0120  159.454   2.0486 1.462006 2.871430 
1 1 1    2    3   21 o   94.255   0.9369   88.839   1.2575   88.844   2.4954   88.834   2.5350   94.257   1.3146   94.252   1.3353 0.5256653E-02 1.873821 
1 1 1    2    3   22 o  225.490   1.9146  508.467   6.1420  512.756   12.289  504.181   12.279  226.441   2.6974  224.540   2.7178 1.901520 3.829168 
1 1 1    2    3   23 o  347.597   2.8988  1208.19   14.332  1213.32   28.955  1203.16   28.380  348.328   4.1317  346.866   4.0671 1.461456 5.797637 
1 1 1    2    3   24 o  343.789   2.8762  1181.91   14.066  1181.74   28.351  1182.08   27.915  343.765   4.0991  343.814   4.0359 -0.4898071E-01 5.752492 
1 1 1    2    3   25 o  375.048   3.5257  1406.56   18.824  1416.83   37.916  1396.44   37.382  376.408   5.0033  373.689   4.9687 2.718170 7.051319 
1 1 1    2    3   26 o  160.339   1.4299  257.088   3.2628  255.848   6.5356  258.324   6.5158  159.953   2.0301  160.725   2.0144 -0.7719879 2.859895 
1 1 1    2    3   27 o   92.014   3.2362   84.666   6.0603   84.666   6.0603  ?   ?    92.014   3.2362  ?   ?       ?      ? 
1 1 1    2    3   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   29 o  201.848   1.8903  407.696   5.4084  402.335   11.378  412.554   10.308  200.583   2.8164  203.114   2.5219 -2.531433 3.780529 
1 1 1    2    3   30 o  175.309   1.5746  307.317   3.9285  304.440   7.7932  310.242   7.9219  174.482   2.2191  176.137   2.2346 -1.655029 3.149294 
1 1 1    2    3   31 o  117.355   1.0613  137.726   1.7725  137.059   3.5649  138.386   3.5253  117.072   1.5127  117.638   1.4889 -0.5653534 2.122564 
1 1 1    2    3   32 o  324.956   2.4786  1055.96   11.452  1055.51   22.944  1056.42   22.865  324.886   3.5121  325.026   3.4985 -0.1401672 4.957263 
1 1 1    2    3   33 o  224.536   1.8062  504.149   5.7679  506.656   11.616  501.676   11.457  225.090   2.5656  223.981   2.5432 1.109146 3.612453 
1 1 1    2    3   34 o  231.844   1.8224  537.494   6.0077  539.998   12.130  535.037   11.903  232.379   2.5956  231.309   2.5587 1.069931 3.644744 
1 1 1    2    3   35 o  186.995   1.5505  349.641   4.1236  346.842   8.1398  352.516   8.3576  186.237   2.1727  187.754   2.2126 -1.517166 3.101007 
1 1 1    2    3   36 o  177.537   1.4744  315.186   3.7228  314.530   7.3575  315.857   7.5357  177.350   2.0623  177.724   2.1076 -0.3737030 2.948715 
1 1 1    2    3   37 o  191.855   1.6118  368.078   4.3990  362.289   8.7537  373.925   8.8428  190.339   2.2858  193.371   2.2731 -3.032318 3.223654 
1 1 1    2    3   38 o   72.981   0.8870   53.252   0.9232   51.938   1.8220   54.602   1.8716   72.068   1.2532   73.893   1.2557 -1.824974 1.774089 
1 1 1    2    3   39 o   83.645   1.0045   69.958   1.1977   70.307   2.4459   69.624   2.3469   83.849   1.4460   83.441   1.3947 0.4084320 2.008999 
1 1 1    2    3   40 o  145.888   1.2843  212.832   2.6660  212.892   5.3770  212.773   5.2879  145.908   1.8311  145.867   1.8014 0.4072571E-01 2.568688 
1 1 1    2    3   41 o  108.786   1.1024  118.321   1.7078  115.769   3.3668  120.948   3.4658  107.596   1.5534  109.976   1.5646 -2.380341 2.204733 
1 1 1    2    3   42 o  116.371   1.1459  135.433   1.8988  133.277   3.8025  137.584   3.7926  115.445   1.6353  117.296   1.6057 -1.850784 2.291832 
1 1 1    2    3   43 o  255.603   2.0708  653.321   7.5282  657.381   15.111  649.291   15.002  256.394   2.9301  254.812   2.9270 1.582596 4.141564 
1 1 1    2    3   44 o   54.500   1.2331   29.673   0.9634   30.450   2.0201   28.965   1.8418   55.181   1.8010   53.819   1.6848 1.362717 2.466206 
1 1 1    2    3   45 o  171.305   1.4808  293.452   3.6094  293.646   7.2486  293.260   7.1891  171.361   2.1021  171.248   2.0863 0.1127167 2.961693 
1 1 1    2    3   46 o   78.491   1.0760   61.609   1.2050   61.543   2.4657   61.672   2.3568   78.450   1.5561   78.532   1.4865 -0.8200073E-01 2.151964 
1 1 1    2    3   47 o   87.456   1.2994   76.486   1.6240   76.456   3.2579   76.516   3.2381   87.439   1.8435   87.473   1.8317 -0.3397369E-01 2.598793 
1 1 1    2    3   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   49 o   58.288   1.6463   33.979   1.3835   34.193   2.7232   33.757   2.8123   58.475   2.2839   58.101   2.3718 0.3737526 3.292626 
1 1 1    2    3   50 o  212.787   1.7617  452.783   5.3323  452.906   10.605  452.659   10.724  212.816   2.4773  212.758   2.5056 0.5816650E-01 3.523455 
1 1 1    2    3   51 o  222.554   1.8851  495.296   5.9685  496.596   12.002  494.011   11.873  222.844   2.6768  222.264   2.6551 0.5806580 3.770209 
1 1 1    2    3   52 o  222.406   1.8693  494.638   5.9137  493.942   11.715  495.348   11.942  222.248   2.6200  222.564   2.6669 -0.3161011 3.738574 
1 1 1    2    3   53 o  196.968   1.6951  387.910   4.7497  382.916   9.3677  393.046   9.6350  195.682   2.3791  198.254   2.4153 -2.571518 3.390242 
1 1 1    2    3   54 o  244.636   2.0565  598.438   7.1562  601.809   14.458  595.135   14.170  245.318   2.9292  243.954   2.8872 1.364105 4.112940 
1 1 1    2    3   55 o  155.675   1.5000  242.344   3.3245  242.708   6.7039  241.985   6.5950  155.791   2.1369  155.559   2.1055 0.2321777 2.999950 
1 1 1    2    3   56 o  115.870   1.4393  134.305   2.3729  133.158   4.9413  135.366   4.5650  115.394   2.1216  116.347   1.9455 -0.9528961 2.878564 
1 1 1    2    3   57 o  116.570   3.1268  133.807   5.1282  120.037   8.8627  152.715   12.170  109.561   3.9726  123.578   4.8297 -14.01649 6.253568 
1 1 1    2    3   58 o  126.799   1.4612  160.781   2.6415  161.885   5.2780  159.676   5.2879  127.234   2.0575  126.363   2.0753 0.8707733 2.922348 
1 1 1    2    3   59 o  104.004   1.5193  108.150   2.2574  105.629   4.4561  110.739   4.5749  102.776   2.1455  105.232   2.1517 -2.456467 3.038574 
1 1 1    2    3   60 o  126.254   1.5844  159.509   2.8438  157.141   5.9513  161.676   5.4463  125.356   2.3517  127.152   2.1239 -1.796097 3.168849 
1 1 1    2    3   61 o  111.033   1.4748  123.300   2.3365  122.255   4.7433  124.315   4.6046  110.569   2.1245  111.496   2.0461 -0.9275208 2.949621 
1 1 1    2    3   62 o   38.016   2.7987   14.441   1.5802   15.903   3.2678   13.071   3.0598   39.879   3.9059   36.154   4.0094 3.724815 5.597390 
1 1 1    2    3   63 o   60.721   1.9643   36.850   1.7242   37.867   3.5451   35.886   3.3569   61.536   2.8160   59.905   2.7392 1.630814 3.928546 
1 1 1    2    3   64 o   63.617   1.9083   40.475   1.7520   40.263   3.5748   40.679   3.4361   63.453   2.7570   63.780   2.6391 -0.3268776 3.816521 
1 1 1    2    3   65 o   43.450   2.5947   18.881   1.6603   18.765   3.3965   18.993   3.2480   43.319   3.7574   43.581   3.5794 -0.2620888 5.189460 
1 1 1    2    3   66 o   23.683   5.0505   5.5766   1.9300   4.3868   3.5649   6.9812   4.2085   20.945   7.2540   26.422   7.0291 -5.477346 10.10094 
1 1 1    2    3   67 o   30.404   3.8989   9.3762   1.7937   8.0110   3.8520   10.566   3.3569   28.304   6.1390   32.505   4.8081 -4.201385 7.797771 
1 1 1    2    3   68 f   47.553   3.0285   22.577   2.1253   21.330   4.0798   23.934   4.4363   46.184   4.2237   48.923   4.3414 -2.738327 6.057005 
1 1 1    2    3   69 o  129.322   1.9898  167.233   3.6784  168.163   7.4268  166.321   7.2882  129.678   2.8326  128.965   2.7953 0.7121277 3.979658 
1 1 1    2    3   70 o   37.389   3.9715   14.179   2.2206   17.488   4.4363   10.863   4.4462   41.818   5.0048   32.959   6.1679 8.859264 7.942955 
1 1 1    2    3   71 o   62.988   2.6762   39.699   2.4518   40.491   4.7829   38.867   5.0304   63.632   3.6533   62.343   3.9117 1.289131 5.352416 
1 1 1    2    3   72 o   73.099   2.5049   53.449   2.6510   54.325   5.2384   52.552   5.3671   73.705   3.4718   72.493   3.6118 1.212418 5.009889 
1 1 1    2    4    0 o  227.591   2.1781  517.975   9.9618  517.975   9.9618  517.975   9.9618  227.591   2.1781  227.591   2.1781 -0.000000 0.000000 
1 1 1    2    4    1 o   97.066   0.7355   94.201   1.0146   95.251   2.0696   93.192   1.9904   97.597   1.0546   96.536   1.0255 1.060982 1.470957 
1 1 1    2    4    2 o  126.007   0.8943  158.779   1.6017  157.844   3.1985  159.716   3.2084  125.636   1.2665  126.379   1.2630 -0.7426376 1.788677 
1 1 1    2    4    3 o  152.222   1.0767  231.710   2.3295  233.875   4.6838  229.567   4.6343  152.930   1.5238  151.515   1.5217 1.414886 2.153471 
1 1 1    2    4    4 o  232.579   1.5574  540.864   5.1459  534.463   10.160  547.435   10.427  231.184   2.1870  233.973   2.2178 -2.788757 3.114734 
1 1 1    2    4    5 o  121.337   0.8670  147.188   1.4947  144.654   2.9311  149.823   3.0499  120.272   1.2124  122.402   1.2396 -2.130028 1.733939 
1 1 1    2    4    6 o  232.010   1.5589  538.286   5.1393  536.859   10.289  539.711   10.269  231.702   2.2097  232.317   2.1997 -0.6146088 3.117893 
1 1 1    2    4    7 o  109.592   0.7836  120.114   1.2204  121.314   2.4261  118.898   2.4558  110.143   1.0959  109.040   1.1203 1.102364 1.567203 
1 1 1    2    4    8 o  260.769   1.8402  679.776   6.8167  692.584   13.952  667.541   13.329  263.170   2.6376  258.368   2.5666 4.801788 3.680320 
1 1 1    2    4    9 o  128.635   1.1249  166.742   2.0283  180.164   3.8025  151.398   4.3472  134.225   1.4091  123.044   1.7540 11.18147 2.249894 
1 1 1    2    4   10 o   30.196   0.6509   9.1107   0.2819   8.8527   0.5446   9.3875   0.5842   29.754   0.9016   30.639   0.9390 -0.8854237 1.301783 
1 1 1    2    4   11 o  368.535   2.7678  1358.17   14.502  1363.79   29.093  1352.58   28.915  369.295   3.9182  367.774   3.9103 1.520813 5.535613 
1 1 1    2    4   12 f  213.073   1.8284  453.981   5.5426  458.442   11.160  449.579   11.011  214.113   2.5904  212.033   2.5809 2.079727 3.656720 
1 1 1    2    4   13 o   33.804   0.6747   11.430   0.3267   10.615   0.6437   12.269   0.6635   32.581   0.9732   35.027   0.9346 -2.445995 1.349317 
1 1 1    2    4   14 o  241.420   2.2890  582.833   7.8673  583.410   15.804  582.261   15.666  241.539   3.2497  241.301   3.2245 0.2378998 4.578013 
1 1 1    2    4   15 o  260.929   2.2142  680.781   8.2161  677.443   16.131  684.246   16.745  260.277   3.0806  261.581   3.1814 -1.303589 4.428447 
1 1 1    2    4   16 o  311.925   2.5644  972.972   11.378  979.467   22.785  966.495   22.726  312.964   3.6193  310.885   3.6338 2.079376 5.128760 
1 1 1    2    4   17 o  192.036   1.8363  368.598   5.0155  362.101   9.7242  375.519   10.358  190.290   2.5382  193.783   2.6544 -3.493546 3.672601 
1 1 1    2    4   18 o  197.126   1.9007  388.583   5.3349  390.897   10.705  386.283   10.635  197.711   2.6888  196.541   2.6872 1.170456 3.801435 
1 1 1    2    4   19 o  132.473   1.3709  175.486   2.5869  174.857   5.1393  176.124   5.2087  132.233   1.9292  132.712   1.9481 -0.4783936 2.741707 
1 1 1    2    4   20 o  357.718   2.9609  1279.63   15.066  1280.60   29.994  1278.65   30.272  357.855   4.1666  357.582   4.2081 0.2726746 5.921861 
1 1 1    2    4   21 o  222.532   1.8837  495.186   5.9633  497.913   12.031  492.506   11.823  223.140   2.6798  221.925   2.6480 1.214828 3.767459 
1 1 1    2    4   22 o  413.026   3.4264  1705.87   20.131  1717.06   40.471  1694.80   40.055  414.374   4.8550  411.679   4.8365 2.694824 6.852879 
1 1 1    2    4   23 o  223.404   2.1852  499.052   6.9499  495.823   13.695  502.379   14.111  222.671   3.0542  224.138   3.1260 -1.467148 4.370389 
1 1 1    2    4   24 o  144.110   2.1162  207.579   4.2531  206.911   7.5357  208.446   9.7638  143.844   2.5960  144.376   3.3427 -0.5325470 4.232321 
1 1 1    2    4   25 o  199.529   1.7552  398.060   4.9817  394.532   9.7836  401.721   10.150  198.628   2.4477  200.430   2.5163 -1.801544 3.510385 
1 1 1    2    4   26 o   72.226   4.6747   0.0000   0.0000  ?   ?    52.166   6.9713  ?   ?    72.226   4.6747      ?      ? 
1 1 1    2    4   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   28 o  159.887   1.4599  255.619   3.3217  254.016   6.5554  257.264   6.7336  159.379   2.0434  160.395   2.0855 -1.015717 2.919773 
1 1 1    2    4   29 o   86.190   0.9874   74.288   1.2125   74.308   2.3766   74.268   2.4756   86.202   1.3676   86.179   1.4245 0.2297974E-01 1.974784 
1 1 1    2    4   30 o  358.938   3.1660  1288.46   16.104  1286.56   33.985  1290.16   30.608  358.686   4.7066  359.189   4.2358 -0.5021057 6.331944 
1 1 1    2    4   31 o  199.816   1.6505  399.269   4.6913  396.760   9.3776  401.780   9.3875  199.188   2.3402  200.445   2.3281 -1.256287 3.301030 
1 1 1    2    4   32 o  289.908   2.2179  840.446   9.1421  845.814   18.389  835.139   18.181  290.829   3.1444  288.988   3.1287 1.841064 4.435773 
1 1 1    2    4   33 o  357.145   2.7335  1275.53   13.880  1274.67   27.935  1276.38   27.588  357.025   3.8909  357.265   3.8404 -0.2398376 5.466988 
1 1 1    2    4   34 o  175.713   1.4826  308.761   3.7058  310.034   7.3575  307.470   7.4664  176.078   2.0770  175.348   2.1163 0.7297974 2.965223 
1 1 1    2    4   35 o  140.327   1.2115  196.927   2.4185  197.969   4.8027  195.870   4.8720  140.701   1.6965  139.953   1.7299 0.7480164 2.422905 
1 1 1    2    4   36 o  142.368   1.2282  202.642   2.4873  199.128   4.8918  206.277   5.0601  141.113   1.7228  143.624   1.7509 -2.510925 2.456357 
1 1 1    2    4   37 o  366.143   2.8136  1340.59   14.647  1344.06   29.519  1337.16   29.073  366.615   4.0040  365.672   3.9540 0.9425049 5.627268 
1 1 1    2    4   38 o  210.004   1.7007  440.971   5.0790  437.171   10.021  444.875   10.299  209.086   2.3829  210.921   2.4274 -1.834274 3.401476 
1 1 1    2    4   39 o   73.924   1.0758   54.641   1.1362   55.582   2.2974   53.721   2.2478   74.553   1.5251   73.294   1.5177 1.259163 2.151640 
1 1 1    2    4   40 o   23.899   1.8568   5.7394   0.6579   5.1988   1.3566   6.2484   1.2774   22.801   2.8027   24.997   2.4364 -2.196039 3.713655 
1 1 1    2    4   41 o  105.587   1.1402  111.478   1.7154  112.848   3.4658  110.134   3.3965  106.230   1.6190  104.945   1.6060 1.284836 2.280374 
1 1 1    2    4   42 o  179.974   1.5055  323.869   3.8539  327.879   7.8031  319.957   7.6149  181.074   2.1420  178.873   2.1161 2.200851 3.010966 
1 1 1    2    4   43 o   75.731   1.0371   57.356   1.1214   56.622   2.2478   58.088   2.2379   75.248   1.4791   76.215   1.4543 -0.9675980 2.074299 
1 1 1    2    4   44 o  115.019   1.1757  132.302   1.9260  131.108   3.8718  133.484   3.8322  114.502   1.6784  115.535   1.6467 -1.033127 2.351346 
1 1 1    2    4   45 o  144.456   1.3447  208.674   2.7652  210.119   5.5453  207.238   5.5156  144.955   1.9003  143.958   1.9031 0.9973907 2.689457 
1 1 1    2    4   46 o   67.355   1.2311   45.392   1.1831   44.858   2.4855   45.878   2.2577   66.976   1.8305   67.733   1.6466 -0.7571487 2.462142 
1 1 1    2    4   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   48 o   72.232   2.9433   52.215   3.0864   51.116   6.3771   53.245   5.9811   71.496   4.3288   72.969   3.9893 -1.473724 5.886652 
1 1 1    2    4   49 f  187.878   1.7209  352.978   4.6020  353.674   9.2488  352.288   9.1597  188.062   2.4431  187.693   2.4244 0.3689423 3.441892 
1 1 1    2    4   50 o   34.549   2.1164   11.947   1.0744   12.140   2.0498   11.734   2.2577   34.843   2.8268   34.255   3.1506 0.5875664 4.232844 
1 1 1    2    4   51 o  150.461   1.4829  226.436   3.1753  223.814   6.4564  228.973   6.2484  149.604   2.1425  151.319   2.0508 -1.714447 2.965773 
1 1 1    2    4   52 o  173.514   1.5898  301.081   3.9261  302.449   7.8031  299.696   7.9021  173.911   2.2291  173.117   2.2675 0.7932587 3.179682 
1 1 1    2    4   53 o  145.202   1.4379  210.821   2.9726  209.713   5.8622  211.961   6.0306  144.815   2.0101  145.589   2.0566 -0.7740326 2.875752 
1 1 1    2    4   54 o  101.137   1.3443  102.265   1.9403  100.797   3.8124  103.787   3.9511  100.397   1.8810  101.876   1.9210 -1.478455 2.688628 
1 1 1    2    4   55 o  123.323   1.3020  152.072   2.2866  152.784   4.6640  151.388   4.4858  123.606   1.8725  123.040   1.8096 0.5660858 2.603993 
1 1 1    2    4   56 o  187.354   2.6947  350.651   7.2044  337.464   13.903  364.834   14.953  183.702   3.7459  191.006   3.8749 -7.304428 5.389482 
1 1 1    2    4   57 o   70.407   5.2736   0.0000   0.0000  ?   ?    49.571   7.7041  ?   ?    70.407   5.2736      ?      ? 
1 1 1    2    4   58 o   60.982   1.8402   37.213   1.6190   39.669   3.2579   34.787   3.2183   62.983   2.5353   58.981   2.6679 4.002728 3.680411 
1 1 1    2    4   59 f   45.036   2.3933   20.383   1.5683   18.815   3.2975   21.805   2.9905   43.376   3.6477   46.696   3.0993 -3.320164 4.786574 
1 1 1    2    4   60 o   53.056   1.9911   28.165   1.5317   28.757   3.0004   27.548   3.1292   53.625   2.7282   52.487   2.9008 1.138508 3.982137 
1 1 1    2    4   61 o   54.722   2.1598   29.943   1.7178   30.083   3.4757   29.806   3.3965   54.848   3.0819   54.595   3.0267 0.2533417 4.319653 
1 1 1    2    4   62 o  140.737   1.6066  198.069   3.2230  198.147   6.3871  197.989   6.5059  140.765   2.2507  140.708   2.2931 0.5628967E-01 3.213125 
1 1 1    2    4   63 o  105.128   1.6084  110.535   2.4150  111.164   4.7234  109.877   4.9413  105.435   2.2167  104.822   2.3311 0.6122589 3.216768 
1 1 1    2    4   64 o   80.775   1.7531   65.227   2.0296   65.782   4.2184   64.712   3.9114   81.106   2.5602   80.444   2.3955 0.6620026 3.506113 
1 1 1    2    4   65 o   74.254   1.9306   55.136   2.0646   54.958   4.1194   55.315   4.1392   74.134   2.7282   74.374   2.7325 -0.2400436 3.861268 
1 1 1    2    4   66 o   57.713   2.4928   33.291   2.0953   34.074   4.3075   32.549   4.0798   58.373   3.5799   57.052   3.4700 1.321178 4.985621 
1 1 1    2    4   67 o   76.079   2.2734   57.852   2.4966   56.038   4.8819   59.751   5.1096   74.858   3.1927   77.299   3.2373 -2.440506 4.546804 
1 1 1    2    4   68 o   50.966   2.8019   26.065   2.0692   25.033   4.5254   26.935   3.8124   50.033   4.3346   51.898   3.5515 -1.865231 5.603728 
1 1 1    2    4   69 o   85.510   2.0034   73.119   2.4564   73.129   5.1294   73.109   4.7135   85.516   2.9483   85.504   2.7133 0.1158142E-01 4.006790 
1 1 1    2    4   70 o  108.321   1.8320  117.298   2.8369  118.680   5.8523  115.997   5.5057  108.940   2.6537  107.702   2.5264 1.238701 3.663972 
1 1 1    2    4   71 o  102.870   2.1399  105.812   3.1586  107.926   6.3771  103.738   6.2583  103.888   3.0252  101.852   3.0273 2.035934 4.279757 
1 1 1    2    4   72 o   34.914   7.3008   12.209   4.1318   11.229   8.2586   13.190   8.2685   33.510   10.635   36.318   10.005 -2.807854 14.60164 
1 1 1    2    5    0 o   53.957   0.6839   29.113   0.7427   29.113   0.7427   29.113   0.7427   53.957   0.6839   53.957   0.6839 -0.000000 0.000000 
1 1 1    2    5    1 o  170.707   1.1746  291.407   2.8494  291.190   5.6741  291.626   5.7236  170.643   1.6545  170.771   1.6677 -0.1276245 2.349174 
1 1 1    2    5    2 o  213.863   1.4395  457.373   4.3744  456.233   8.7537  458.511   8.7438  213.596   2.0394  214.129   2.0321 -0.5324860 2.878971 
1 1 1    2    5    3 o   81.316   0.6252   66.090   0.7223   67.723   1.4854   64.544   1.4061   82.294   0.8976   80.339   0.8704 1.954506 1.250307 
1 1 1    2    5    4 o  111.412   0.7973  124.121   1.2625  123.463   2.5053  124.790   2.5449  111.114   1.1217  111.710   1.1333 -0.5954971 1.594566 
1 1 1    2    5    5 o  290.630   1.9226  844.659   7.9392  842.873   15.864  846.448   15.893  290.323   2.7193  290.938   2.7187 -0.6150208 3.845272 
1 1 1    2    5    6 o   99.383   0.7220   98.763   1.0197   99.371   2.0696   98.172   2.0102   99.685   1.0327   99.082   1.0093 0.6028061 1.444000 
1 1 1    2    5    7 o  197.764   1.3259  391.103   3.7258  392.413   7.4664  389.798   7.4367  198.094   1.8757  197.433   1.8744 0.6609497 2.651745 
1 1 1    2    5    8 o  347.444   2.2588  1207.09   11.149  1197.18   22.053  1217.21   22.548  346.003   3.1722  348.886   3.2166 -2.882843 4.517673 
1 1 1    2    5    9 o  460.588   3.0660  2120.29   20.014  2094.70   38.293  2148.31   41.927  457.678   4.1644  463.498   4.5010 -5.819916 6.131994 
1 1 1    2    5   10 o  191.195   1.3773  365.561   3.7431  364.260   7.5060  366.854   7.4664  190.856   1.9564  191.534   1.9393 -0.6784668 2.754682 
1 1 1    2    5   11 o  230.642   1.6380  531.958   5.3696  530.997   10.754  532.918   10.724  230.434   2.3217  230.850   2.3112 -0.4164734 3.275998 
1 1 1    2    5   12 o  415.758   2.8643  1728.53   16.923  1735.88   33.975  1721.23   33.718  416.639   4.0575  414.877   4.0439 1.762512 5.728564 
1 1 1    2    5   13 o  498.595   3.6972  2485.91   26.206  2500.46   52.710  2471.52   52.116  500.046   5.2431  497.144   5.2142 2.901642 7.394465 
1 1 1    2    5   14 o  220.361   1.6861  485.563   5.2826  480.772   10.477  490.436   10.655  219.265   2.3762  221.458   2.3927 -2.192932 3.372144 
1 1 1    2    5   15 o  594.627   4.8105  3535.82   40.684  3530.31   81.378  3541.33   81.358  594.164   6.8091  595.091   6.7970 -0.9267578 9.620937 
1 1 1    2    5   16 o  215.778   1.8170  465.602   5.5775  463.858   11.160  467.344   11.150  215.374   2.5754  216.181   2.5637 -0.8076935 3.633920 
1 1 1    2    5   17 o  303.923   2.8142  923.685   12.175  919.607   24.281  927.786   24.419  303.250   3.9773  304.596   3.9824 -1.345642 5.628412 
1 1 1    2    5   18 o  275.804   2.2755  760.660   8.9262  758.296   17.686  763.069   18.022  275.372   3.1927  276.237   3.2431 -0.8652649 4.550947 
1 1 1    2    5   19 o  465.935   3.7785  2170.94   25.040  2176.81   50.275  2165.11   49.888  466.562   5.3570  465.308   5.3303 1.254974 7.557059 
1 1 1    2    5   20 o  395.625   3.6303  1565.19   20.443  1562.85   40.818  1567.54   40.956  395.329   5.1292  395.922   5.1389 -0.5932312 7.260686 
1 1 1    2    5   21 o  217.920   2.3383  474.887   7.2606  475.276   14.616  474.503   14.428  218.008   3.3268  217.831   3.2869 0.1772156 4.676657 
1 1 1    2    5   22 o   88.587   1.3702   78.476   1.7353   78.566   3.4955   78.387   3.4460   88.637   1.9504   88.537   1.9252 0.1006088 2.740483 
1 1 1    2    5   23 o  242.720   2.6559  589.085   9.1852  592.659   18.626  585.608   18.121  243.446   3.7960  241.993   3.7157 1.452393 5.311842 
1 1 1    2    5   24 o   33.068   1.8828   10.959   0.9134   10.081   1.8418   11.823   1.8121   31.750   2.7789   34.385   2.5412 -2.635237 3.765623 
1 1 1    2    5   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   27 o  242.758   2.0858  589.301   7.2031  590.778   14.566  587.856   14.250  243.059   2.9782  242.458   2.9210 0.6016693 4.171566 
1 1 1    2    5   28 o  219.908   1.8957  483.596   5.9315  482.861   11.893  484.327   11.833  219.741   2.6896  220.074   2.6723 -0.3332214 3.791458 
1 1 1    2    5   29 o  308.049   2.7280  949.003   11.903  947.848   25.212  950.037   22.548  307.871   4.0676  308.227   3.6362 -0.3551941 5.455966 
1 1 1    2    5   30 o  263.810   2.2347  695.949   8.3872  697.773   16.834  694.139   16.715  264.154   3.1674  263.465   3.1533 0.6888123 4.469458 
1 1 1    2    5   31 o  375.682   3.1079  1411.36   16.609  1414.88   33.341  1407.86   33.094  376.148   4.4061  375.215   4.3844 0.9330750 6.215847 
1 1 1    2    5   32 o  236.557   2.0552  559.484   6.9127  564.358   14.170  554.842   13.497  237.562   2.9640  235.551   2.8478 2.011414 4.110333 
1 1 1    2    5   33 o  240.870   2.1048  580.158   7.2130  577.528   14.269  582.846   14.586  240.318   2.9507  241.422   3.0022 -1.103821 4.209542 
1 1 1    2    5   34 o  128.451   1.2801  164.913   2.3402  168.856   4.8126  161.181   4.5551  129.945   1.8388  126.957   1.7815 2.987267 2.560205 
1 1 1    2    5   35 o  333.555   2.5675  1112.59   12.177  1113.70   24.400  1111.48   24.310  333.722   3.6359  333.388   3.6262 0.3339844 5.135086 
1 1 1    2    5   36 o  138.909   1.2186  192.957   2.4088  194.018   4.8225  191.899   4.8126  139.290   1.7205  138.527   1.7263 0.7627716 2.437223 
1 1 1    2    5   37 o  286.742   2.2421  822.183   9.1420  815.344   18.171  829.109   18.399  285.542   3.1643  287.942   3.1773 -2.400116 4.484207 
1 1 1    2    5   38 o  341.281   2.5984  1164.72   12.608  1163.64   25.063  1165.81   25.370  341.122   3.6540  341.440   3.6952 -0.3177185 5.196745 
1 1 1    2    5   39 o  245.912   1.9608  604.734   6.8574  607.443   13.695  602.017   13.735  246.464   2.7628  245.360   2.7831 1.103348 3.921575 
1 1 1    2    5   40 o   28.667   1.8367   8.2268   0.7773   8.6745   1.5448   7.7734   1.5646   29.453   2.5151   27.881   2.6773 1.571720 3.673364 
1 1 1    2    5   41 o  157.837   1.3659  249.116   3.0667  248.481   6.0504  249.768   6.2187  157.633   1.9076  158.041   1.9553 -0.4078064 2.731717 
1 1 1    2    5   42 o   77.523   1.0137   60.098   1.1212   60.098   2.2082   60.098   2.2776   77.523   1.4114   77.523   1.4553 0.000000 2.027302 
1 1 1    2    5   43 f  215.220   1.7759  463.228   5.4362  459.541   10.942  466.869   10.804  214.369   2.5372  216.071   2.4857 -1.702393 3.551881 
1 1 1    2    5   44 o  175.088   1.5500  306.570   3.8619  304.014   7.7437  309.113   7.7041  174.360   2.2066  175.816   2.1775 -1.456329 3.100095 
1 1 1    2    5   45 o   43.540   1.4452   18.975   0.9056   19.250   1.7131   18.666   1.9211   43.875   1.9107   43.204   2.1688 0.6709290 2.890387 
1 1 1    2    5   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   48 o   81.944   1.1341   67.157   1.3269   68.267   2.6439   66.039   2.6637   82.624   1.5848   81.264   1.6227 1.359489 2.268219 
1 1 1    2    5   49 o   86.800   1.2636   75.340   1.5670   74.981   3.1094   75.704   3.1589   86.592   1.7772   87.008   1.7967 -0.4164047 2.527167 
1 1 1    2    5   50 o   56.946   1.3603   32.423   1.1138   31.490   2.1983   33.381   2.2577   56.116   1.9257   57.776   1.9219 -1.660664 2.720677 
1 1 1    2    5   51 o  137.204   1.3893  188.270   2.7103  187.631   5.6048  188.869   5.2483  136.978   2.0308  137.430   1.8964 -0.4510803 2.778549 
1 1 1    2    5   52 o  168.147   1.5577  282.744   3.7282  280.535   7.4763  284.942   7.4367  167.492   2.2172  168.802   2.1886 -1.310333 3.115415 
1 1 1    2    5   53 o  139.418   1.3965  194.332   2.7709  196.285   5.6840  192.473   5.4067  140.102   2.0140  138.735   1.9351 1.367264 2.793011 
1 1 1    2    5   54 o  222.256   1.8837  493.930   5.9555  488.713   11.774  499.269   12.051  221.069   2.6471  223.443   2.6806 -2.374741 3.767358 
1 1 1    2    5   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   57 o  100.427   1.4036  100.865   2.0120  100.361   4.0996  101.351   3.9511  100.180   2.0256  100.673   1.9436 -0.4930115 2.807239 
1 1 1    2    5   58 o   38.159   2.3813   14.560   1.3417   14.388   2.6637   14.735   2.7034   37.932   3.3622   38.386   3.3731 -0.4541321 4.762589 
1 1 1    2    5   59 o  142.455   1.5124  202.939   3.0697  202.009   6.1692  203.861   6.1098  142.130   2.1539  142.780   2.1238 -0.6499481 3.024889 
1 1 1    2    5   60 o   84.804   1.5686   71.839   1.9037   68.861   3.6738   75.040   3.9511   82.983   2.1848   86.626   2.2513 -3.643158 3.137151 
1 1 1    2    5   61 o  113.258   1.4996  128.239   2.4209  127.187   4.6838  129.365   5.0106  112.777   2.0578  113.739   2.1818 -0.9617538 2.999116 
1 1 1    2    5   62 o   11.852   6.5593   1.4445   1.5075   1.8914   2.9905   0.9902   3.0400   13.753   8.3423   9.9511   10.124 3.801588 13.11866 
1 1 1    2    5   63 o   33.817   3.1578   11.491   1.6006   12.556   3.1193   10.368   3.2876   35.435   4.1575   32.199   4.7541 3.235703 6.315593 
1 1 1    2    5   64 o   45.027   2.6614   20.270   1.7645   21.409   3.5946   19.171   3.4658   46.270   3.7337   43.785   3.7935 2.485096 5.322700 
1 1 1    2    5   65 o   61.643   2.1364   38.052   1.8843   38.590   3.4658   37.411   4.1293   62.121   2.7296   61.165   3.2872 0.9558220 4.272792 
1 1 1    2    5   66 o   43.324   2.5935   18.892   1.6409   16.973   3.4262   20.656   3.1490   41.198   3.9672   45.449   3.3414 -4.251366 5.186917 
1 1 1    2    5   67 o   68.727   2.0788   47.232   2.0510   47.195   3.8520   47.274   4.3868   68.699   2.7486   68.756   3.1193 -0.5763245E-01 4.157523 
1 1 1    2    5   68 o   68.284   2.3758   46.665   2.3427   45.809   4.8918   47.452   4.4957   67.682   3.5222   68.886   3.1893 -1.203659 4.751566 
1 1 1    2    5   69 o   73.902   2.4485   54.572   2.6162   53.008   5.0601   56.246   5.4166   72.806   3.3959   74.997   3.5282 -2.190811 4.896966 
1 1 1    2    5   70 o   70.881   2.9680   50.387   3.0518   46.116   6.1890   54.542   6.0207   67.908   4.4135   73.853   3.9694 -5.944458 5.935916 
1 1 1    2    5   71 o   93.423   2.3204   87.282   3.1192   88.785   6.2484   85.785   6.2286   94.226   3.2593   92.620   3.3035 1.605827 4.640731 
1 1 1    2    6    0 o  380.120   3.4891  1444.91   26.647  1444.91   26.647  1444.91   26.647  380.120   3.4891  380.120   3.4891 -0.000000 0.000000 
1 1 1    2    6    1 o  358.431   2.3243  1284.71   11.836  1281.23   23.568  1288.22   23.776  357.943   3.2771  358.918   3.2970 -0.9752502 4.648604 
1 1 1    2    6    2 o  117.988   0.8326  139.148   1.3954  135.831   2.7232  142.634   2.8618  116.547   1.1625  119.430   1.1922 -2.882896 1.665109 
1 1 1    2    6    3 o  254.676   1.7007  648.591   6.1543  646.568   12.269  650.628   12.348  254.277   2.4012  255.074   2.4092 -0.7970886 3.401443 
1 1 1    2    6    4 o  185.818   1.2638  345.283   3.3370  345.079   6.7039  345.485   6.6445  185.763   1.7958  185.872   1.7789 -0.1092529 2.527670 
1 1 1    2    6    5 o  108.160   0.7906  116.987   1.2155  117.155   2.4261  116.819   2.4360  108.238   1.1150  108.083   1.1211 0.1556396 1.581146 
1 1 1    2    6    6 o  231.294   1.5502  534.830   5.0929  544.355   10.388  525.669   9.9915  233.314   2.2156  229.275   2.1687 4.039398 3.100322 
1 1 1    2    6    7 o  391.007   2.5207  1528.85   14.002  1526.29   27.925  1531.44   28.083  390.677   3.5577  391.336   3.5718 -0.6584473 5.041340 
1 1 1    2    6    8 o  244.040   1.6164  595.554   5.6048  593.907   11.200  597.204   11.219  243.702   2.2871  244.378   2.2848 -0.6755981 3.232827 
1 1 1    2    6    9 o  370.168   2.4022  1370.22   12.633  1364.28   25.142  1376.22   25.390  369.362   3.3879  370.974   3.4064 -1.611755 4.804333 
1 1 1    2    6   10 o  159.630   1.0989  254.819   2.4929  254.531   4.9908  255.106   4.9809  159.540   1.5565  159.720   1.5517 -0.1799011 2.197868 
1 1 1    2    6   11 o  245.420   1.6194  602.308   5.6468  603.007   11.299  601.611   11.289  245.562   2.2899  245.277   2.2905 0.2844696 3.238842 
1 1 1    2    6   12 o  191.182   1.3820  365.505   3.7550  365.745   7.5951  365.270   7.4268  191.245   1.9755  191.120   1.9332 0.1243134 2.764029 
1 1 1    2    6   13 o  104.522   0.8724  109.247   1.2972  108.926   2.5845  109.570   2.6043  104.368   1.2309  104.676   1.2367 -0.3079071 1.744874 
1 1 1    2    6   14 o  550.306   3.7724  3028.17   29.499  3057.85   59.533  2999.02   58.474  552.979   5.3570  547.633   5.3130 5.345215 7.544898 
1 1 1    2    6   15 o  114.374   1.1504  130.801   1.8736  131.831   3.8025  129.801   3.6936  114.818   1.6441  113.930   1.6096 0.8874359 2.300877 
1 1 1    2    6   16 o  116.639   0.9728  136.038   1.6140  137.247   3.2579  134.851   3.1985  117.153   1.3823  116.125   1.3691 1.027260 1.945547 
1 1 1    2    6   17 o  197.821   1.5305  391.328   4.3050  392.561   8.6448  390.105   8.5755  198.132   2.1697  197.511   2.1591 0.6207123 3.060925 
1 1 1    2    6   18 o   90.697   1.1554   82.258   1.4952   82.655   3.0004   81.863   2.9806   90.915   1.6354   90.478   1.6324 0.4367294 2.310714 
1 1 1    2    6   19 o   92.241   0.8616   85.080   1.1313   86.072   2.2776   84.101   2.2478   92.775   1.2194   91.707   1.2175 1.068169 1.723170 
1 1 1    2    6   20 o  597.809   9.2514  3575.92   75.829  3586.75  130.029  3560.78  181.917  598.895   10.759  596.722   15.053 2.172485 18.50283 
1 1 1    2    6   21 o  198.184   1.8969  392.753   5.3515  394.096   10.833  391.442   10.576  198.518   2.7100  197.849   2.6549 0.6695557 3.793755 
1 1 1    2    6   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   25 o  145.753   1.4633  212.437   3.0375  211.327   6.0504  213.555   6.0999  145.371   2.0663  146.135   2.0724 -0.7643127 2.926503 
1 1 1    2    6   26 o  247.439   2.3425  612.297   8.2506  616.108   16.369  608.424   16.636  248.215   3.2757  246.662   3.3495 1.552750 4.684977 
1 1 1    2    6   27 o   70.653   0.9742   49.918   0.9828   49.968   1.9508   49.869   1.9805   70.688   1.3666   70.618   1.3886 0.7007599E-01 1.948315 
1 1 1    2    6   28 o  132.040   1.3977  174.295   2.6267  172.470   5.0997  176.233   5.4166  131.328   1.9275  132.753   2.0247 -1.424911 2.795426 
1 1 1    2    6   29 f  158.176   1.5672  250.197   3.5302  248.560   7.0505  251.838   7.0703  157.658   2.2204  158.694   2.2122 -1.036087 3.134339 
1 1 1    2    6   30 o   48.439   1.0221   23.465   0.7104   23.320   1.4358   23.607   1.4061   48.291   1.4645   48.587   1.4261 -0.2964211 2.044110 
1 1 1    2    6   31 o  214.084   1.8588  458.238   5.6589  454.322   11.071  462.333   11.576  213.148   2.5814  215.019   2.6752 -1.871002 3.717533 
1 1 1    2    6   32 o  176.931   1.6279  313.017   4.0986  315.154   8.3279  310.945   8.0705  177.526   2.3303  176.336   2.2737 1.189316 3.255744 
1 1 1    2    6   33 o  141.596   1.4032  200.488   2.8295  197.910   5.6246  203.098   5.6939  140.680   1.9851  142.513   1.9839 -1.832275 2.806453 
1 1 1    2    6   34 o  241.644   2.1267  583.918   7.3129  584.598   14.665  583.242   14.586  241.785   3.0140  241.504   3.0012 0.2807007 4.253395 
1 1 1    2    6   35 o  112.114   1.2039  125.216   1.9026  131.266   4.2184  120.245   3.4658  114.572   1.8264  109.656   1.5691 4.915260 2.407861 
1 1 1    2    6   36 o  184.944   1.6451  342.044   4.3298  344.643   8.6745  339.454   8.6448  185.646   2.3218  184.243   2.3313 1.402817 3.290226 
1 1 1    2    6   37 o  194.682   1.7228  379.011   4.7729  378.727   9.5855  379.292   9.5063  194.609   2.4474  194.754   2.4255 -0.1449585 3.445669 
1 1 1    2    6   38 o  161.422   1.4693  260.641   3.3657  258.958   7.0307  262.186   6.4564  160.922   2.1699  161.922   1.9815 -0.9999084 2.938523 
1 1 1    2    6   39 o   74.972   1.0175   56.180   1.0887   58.226   2.2280   54.226   2.1290   76.306   1.4462   73.638   1.4317 2.668045 2.035016 
1 1 1    2    6   40 o  127.185   1.2073  161.766   2.1859  162.746   4.3472  160.775   4.3967  127.572   1.6926  126.797   1.7220 0.7746887 2.414593 
1 1 1    2    6   41 o  217.591   1.7773  473.431   5.5003  469.889   10.903  477.038   11.101  216.769   2.5004  218.412   2.5266 -1.642883 3.554641 
1 1 1    2    6   42 o  115.337   1.1305  133.026   1.8567  134.168   3.7233  131.890   3.7035  115.831   1.5962  114.843   1.6012 0.9873428 2.260954 
1 1 1    2    6   43 o  240.038   1.9404  576.183   6.6246  576.746   13.200  575.617   13.299  240.155   2.7327  239.920   2.7557 0.2351379 3.880892 
1 1 1    2    6   44 o  120.895   1.2691  146.132   2.1855  148.338   4.4363  143.991   4.3075  121.794   1.8078  119.996   1.7816 1.797905 2.538188 
1 1 1    2    6   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   47 o  224.477   1.9401  503.891   6.1957  504.646   12.527  503.151   12.259  224.643   2.7710  224.310   2.7162 0.3330536 3.880228 
1 1 1    2    6   48 o  238.923   1.9827  570.802   6.7378  575.092   13.626  566.606   13.329  239.811   2.8243  238.035   2.7834 1.775970 3.965382 
1 1 1    2    6   49 o  235.772   1.9605  555.890   6.5750  555.198   13.230  556.575   13.071  235.626   2.7908  235.918   2.7542 -0.2918854 3.920992 
1 1 1    2    6   50 o   56.318   1.7735   31.717   1.4429   33.678   2.9311   29.816   2.8420   58.033   2.4727   54.604   2.5431 3.428661 3.547089 
1 1 1    2    6   51 o  117.357   1.3229  137.710   2.2128  136.049   4.3670  139.416   4.4858  116.640   1.8572  118.075   1.8845 -1.434425 2.645862 
1 1 1    2    6   52 o  161.503   1.4755  260.840   3.3915  262.236   6.7534  259.433   6.8129  161.937   2.0720  161.069   2.1012 0.8675995 2.950922 
1 1 1    2    6   53 o  176.553   1.6410  311.686   4.1239  309.222   8.1596  314.203   8.3378  175.847   2.3050  177.258   2.3365 -1.410614 3.282086 
1 1 1    2    6   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   56 o  190.690   1.7568  363.605   4.7667  364.894   9.6945  362.359   9.3776  191.022   2.5209  190.357   2.4474 0.6647034 3.513509 
1 1 1    2    6   57 o   77.988   1.4162   60.821   1.5819   60.692   3.1787   60.949   3.1490   77.905   2.0141   78.070   1.9914 -0.1650620 2.832305 
1 1 1    2    6   58 o   54.590   1.9311   29.813   1.5273   30.598   3.0301   29.014   3.0796   55.316   2.6743   53.865   2.7866 1.451160 3.862258 
1 1 1    2    6   59 o   20.728   4.0178   4.2948   1.3387   4.1590   2.6241   4.4363   2.7331   20.394   5.6508   21.062   5.7132 -0.6688213 8.035666 
1 1 1    2    6   60 o  151.517   1.7048  229.601   3.6806  227.716   7.4565  231.439   7.2684  150.902   2.4507  152.131   2.3704 -1.228668 3.409519 
1 1 1    2    6   61 o   26.274   4.0360   7.0476   1.6282   8.7339   3.1886   5.2879   3.3272   29.553   4.9758   22.995   6.3561 6.557808 8.072043 
1 1 1    2    6   62 o   61.893   2.0617   38.299   1.8455   38.609   3.7926   38.005   3.5946   62.137   2.9804   61.649   2.8495 0.4879837 4.123392 
1 1 1    2    6   63 o  144.062   1.7807  207.529   3.6570  207.079   7.1495  208.000   7.4862  143.902   2.4631  144.222   2.5724 -0.3196259 3.561489 
1 1 1    2    6   64 o   75.078   1.9372   56.364   2.0943   57.176   4.2184   55.562   4.1590   75.615   2.7398   74.540   2.7394 1.074951 3.874385 
1 1 1    2    6   65 o  115.342   1.8805  133.045   3.1005  133.336   6.0702  132.742   6.3375  115.471   2.5992  115.214   2.7183 0.2575531 3.760956 
1 1 1    2    6   66 o  112.377   1.9199  126.285   3.0852  126.256   6.0207  126.315   6.3276  112.364   2.6479  112.390   2.7806 -0.2643585E-01 3.839704 
1 1 1    2    6   67 f   89.681   2.0680   80.440   2.6608   80.794   5.1493   80.061   5.5057   89.885   2.8201   89.477   3.0255 0.4085541 4.136002 
1 1 1    2    6   68 o   10.572   9.7613   1.2645   2.3091   1.9706   4.4561   0.5050   4.7928   14.038   11.313   7.1065   15.910 6.931235 19.52251 
1 1 1    2    6   69 o   29.841   5.3375   8.9136   2.5336   9.1795   4.9512   8.6349   5.1889   30.298   7.2931   29.385   7.7951 0.9125423 10.67490 
1 1 1    2    6   70 o   99.091   2.3835   98.177   3.3947   98.846   6.9515   97.539   6.6346   99.421   3.4366   98.762   3.3036 0.6595535 4.766988 
1 1 1    2    7    0 o   55.011   0.9990   30.262   1.1091   30.262   1.1091   30.262   1.1091   55.011   0.9990   55.011   0.9990 -0.000000 0.000000 
1 1 1    2    7    1 o  377.272   2.4401  1423.31   13.078  1431.55   26.291  1415.16   26.024  378.358   3.4585  376.186   3.4431 2.171967 4.880202 
1 1 1    2    7    2 o  180.215   1.2248  324.753   3.1363  322.244   6.2088  327.314   6.3375  179.512   1.7211  180.918   1.7431 -1.406662 2.449613 
1 1 1    2    7    3 o   38.389   0.4980   14.755   0.2720   14.329   0.5644   15.151   0.5248   37.853   0.7384   38.924   0.6684 -1.070499 0.9959776 
1 1 1    2    7    4 o  280.590   1.8480  787.296   7.3673  791.549   14.784  783.072   14.685  281.345   2.6153  279.834   2.6117 1.510468 3.696056 
1 1 1    2    7    5 o  431.208   2.7779  1859.35   17.017  1847.44   33.846  1871.40   34.223  429.819   3.9194  432.596   3.9376 -2.777527 5.555753 
1 1 1    2    7    6 o  292.875   1.9033  857.744   7.9193  862.093   15.903  853.429   15.775  293.614   2.6958  292.135   2.6875 1.479248 3.806587 
1 1 1    2    7    7 o  177.001   1.1999  313.296   3.0177  312.668   6.0702  313.916   6.0009  176.824   1.7082  177.177   1.6854 -0.3524628 2.399720 
1 1 1    2    7    8 o  121.448   0.9054  147.487   1.5597  147.734   3.2480  147.259   3.0004  121.546   1.3289  121.350   1.2300 0.1956940 1.810755 
1 1 1    2    7    9 o  164.522   1.2941  270.660   3.0275  273.673   6.0999  267.692   6.0108  165.431   1.8335  163.613   1.8267 1.817703 2.588132 
1 1 1    2    7   10 o  193.036   1.4766  372.812   4.0489  380.856   7.9615  364.488   8.2388  195.155   2.0292  190.916   2.1456 4.239807 2.953243 
1 1 1    2    7   11 o  181.863   1.2946  330.865   3.3437  324.630   6.7930  336.909   6.5851  180.175   1.8754  183.551   1.7851 -3.375885 2.589144 
1 1 1    2    7   12 o  110.134   1.0169  121.276   1.5939  122.820   3.2381  119.780   3.1391  110.824   1.4514  109.444   1.4248 1.380165 2.033891 
1 1 1    2    7   13 o  169.683   1.1407  287.925   2.7504  285.694   5.4958  290.160   5.5057  169.025   1.6180  170.341   1.6085 -1.315979 2.281491 
1 1 1    2    7   14 o  322.510   2.6459  1040.10   12.137  1043.97   24.459  1036.29   24.093  323.105   3.7631  321.914   3.7206 1.191315 5.291820 
1 1 1    2    7   15 o  168.313   1.2848  283.266   3.0743  280.000   6.0801  286.605   6.2187  167.332   1.8070  169.294   1.8268 -1.962082 2.569532 
1 1 1    2    7   16 o  193.681   1.9688  370.247   5.1702  402.107   12.952  349.080   8.6052  200.526   3.2040  186.837   2.2888 13.68933 3.937562 
1 1 1    2    7   17 o  334.883   8.7002   0.0000   0.0000  ?   ?   1121.47   59.028  ?   ?   334.883   8.7002      ?      ? 
1 1 1    2    7   18 o  188.856   2.0822  352.243   5.5285  310.124   9.8232  406.464   12.645  176.103   2.7673  201.609   3.1121 -25.50629 4.164495 
1 1 1    2    7   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   22 o   45.450   1.8148   20.674   1.1977   20.072   2.4459   21.251   2.3469   44.802   2.6512   46.098   2.4789 -1.296352 3.629563 
1 1 1    2    7   23 o  420.083   3.4124  1764.70   20.389  1758.24   40.758  1771.16   40.798  419.314   4.8323  420.852   4.8195 -1.538086 6.824817 
1 1 1    2    7   24 o   66.770   0.8230   44.901   0.7682   47.551   1.4061   41.709   1.6933   68.957   1.0121   64.582   1.2979 4.375038 1.645918 
1 1 1    2    7   25 o  374.939   3.0665  1405.80   16.354  1410.27   32.698  1401.32   32.718  375.536   4.3285  374.342   4.3448 1.193756 6.132979 
1 1 1    2    7   26 o  194.273   1.6748  377.409   4.6289  376.272   9.1696  378.569   9.3479  193.977   2.3494  194.568   2.3876 -0.5912781 3.349612 
1 1 1    2    7   27 o   78.352   1.2523   60.693   1.3860   69.663   3.1490   53.641   2.4756   83.465   1.8656   73.240   1.6710 10.22437 2.504501 
1 1 1    2    7   28 o  291.036   2.5938  845.704   10.669  866.143   23.063  828.108   19.854  294.303   3.8924  287.769   3.4293 6.534424 5.187583 
1 1 1    2    7   29 o   73.258   0.8886   53.674   0.9283   54.612   1.8518   52.730   1.8617   73.900   1.2424   72.616   1.2707 1.284142 1.777192 
1 1 1    2    7   30 o  175.431   1.5450  307.762   3.8570  308.321   7.7140  307.202   7.7140  175.591   2.1830  175.272   2.1869 0.3189087 3.090013 
1 1 1    2    7   31 o  140.412   1.5159  197.057   3.0285  194.166   5.8424  200.167   6.2880  139.344   2.0809  141.480   2.2050 -2.136871 3.031869 
1 1 1    2    7   32 o   87.787   1.1228   77.080   1.4061   79.199   2.8123   74.961   2.8123   88.994   1.5663   86.580   1.6091 2.413925 2.245549 
1 1 1    2    7   33 o  229.988   2.1977  528.918   7.1961  524.728   14.279  533.175   14.507  229.070   3.0959  230.906   3.1202 -1.836334 4.395497 
1 1 1    2    7   34 o  131.711   1.3094  173.492   2.4556  174.876   4.8720  172.084   4.9512  132.241   1.8294  131.181   1.8738 1.060074 2.618758 
1 1 1    2    7   35 o  158.839   1.5952  252.095   3.5979  256.769   7.5753  247.867   6.8525  160.240   2.3466  157.438   2.1614 2.802277 3.190303 
1 1 1    2    7   36 o  204.943   1.8342  420.015   5.3498  418.842   10.695  421.189   10.705  204.656   2.5963  205.229   2.5916 -0.5725708 3.668421 
1 1 1    2    7   37 o  109.502   1.1668  119.893   1.8171  120.324   3.7728  119.492   3.5055  109.692   1.7065  109.312   1.5918 0.3798141 2.333637 
1 1 1    2    7   38 o   32.684   1.5458   10.690   0.7377   10.140   1.4755   11.239   1.4755   31.843   2.2381   33.525   2.1327 -1.681496 3.091511 
1 1 1    2    7   39 o  117.298   1.1855  137.582   1.9799  137.980   4.0303  137.198   3.8916  117.465   1.7032  117.132   1.6496 0.3334656 2.371083 
1 1 1    2    7   40 o  157.744   1.5101  248.833   3.3915  248.847   6.7633  248.818   6.8030  157.749   2.1293  157.740   2.1418 0.9429932E-02 3.020192 
1 1 1    2    7   41 o  185.053   1.7160  342.424   4.5201  346.525   9.1201  338.395   8.9617  186.152   2.4337  183.955   2.4199 2.196625 3.432064 
1 1 1    2    7   42 o   46.007   1.4843   21.166   0.9878   21.013   1.9706   21.320   1.9805   45.840   2.1013   46.173   2.0970 -0.3336220 2.968612 
1 1 1    2    7   43 o  129.253   1.2590  167.056   2.3169  166.370   4.5848  167.757   4.6838  128.985   1.7652  129.521   1.7957 -0.5363007 2.518018 
1 1 1    2    7   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   45 o  150.059   1.4518  225.182   3.1019  226.557   6.1989  223.804   6.2088  150.518   2.0453  149.601   2.0609 0.9172516 2.903558 
1 1 1    2    7   46 o  183.439   1.5972  336.493   4.1688  337.424   8.3873  335.573   8.2883  183.691   2.2690  183.186   2.2485 0.5047302 3.194351 
1 1 1    2    7   47 o  200.319   1.7312  401.209   4.9311  398.067   9.6350  404.503   10.100  199.516   2.4002  201.123   2.4955 -1.606583 3.462440 
1 1 1    2    7   48 o  206.053   1.7382  424.536   5.0925  422.486   9.9717  426.675   10.407  205.545   2.4115  206.561   2.5040 -1.016418 3.476449 
1 1 1    2    7   49 o  210.850   1.8720  444.565   5.6167  446.212   11.328  442.944   11.140  211.237   2.6646  210.462   2.6302 0.7749023 3.744059 
1 1 1    2    7   50 o   77.551   1.3824   60.212   1.5303   61.751   2.9509   58.553   3.1787   78.582   1.8557   76.520   2.0496 2.062180 2.764841 
1 1 1    2    7   51 o   80.511   1.3737   64.832   1.5802   64.504   3.2678   65.138   3.0598   80.315   2.0092   80.708   1.8739 -0.3935776 2.747440 
1 1 1    2    7   52 o  188.954   1.7826  357.037   4.7952  357.408   9.5756  356.665   9.6053  189.052   2.5158  188.856   2.5261 0.1965332 3.565194 
1 1 1    2    7   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   55 o   79.976   1.5057   63.968   1.7255   63.128   3.4658   64.801   3.4361   79.453   2.1519   80.499   2.1067 -1.046249 3.011468 
1 1 1    2    7   56 o  118.097   1.4143  139.490   2.3814  137.653   4.8027  141.297   4.7234  117.326   2.0292  118.869   1.9705 -1.542839 2.828504 
1 1 1    2    7   57 o   53.147   1.8988   28.248   1.4630   27.984   2.9410   28.509   2.9113   52.900   2.7103   53.394   2.6600 -0.4937515 3.797576 
1 1 1    2    7   58 o   53.915   1.7516   29.191   1.3587   32.084   2.6736   26.202   2.7628   56.643   2.3129   51.188   2.6311 5.454899 3.503123 
1 1 1    2    7   59 o   50.548   1.9814   25.541   1.4546   26.004   2.9905   25.103   2.8321   50.994   2.8525   50.102   2.7508 0.8913498 3.962744 
1 1 1    2    7   60 o   92.085   1.4982   84.809   1.9728   83.913   3.9907   85.686   3.9015   91.604   2.1529   92.566   2.0840 -0.9624405 2.996330 
1 1 1    2    7   61 o  108.181   1.5347  116.986   2.3704  114.422   4.6343  119.671   4.8522  106.968   2.1447  109.394   2.1957 -2.425690 3.069359 
1 1 1    2    7   62 o   41.069   2.3597   16.869   1.4259   16.468   2.8519   17.270   2.8519   40.580   3.3736   41.557   3.3003 -0.9765282 4.719449 
1 1 1    2    7   63 o   80.258   1.7618   64.429   2.0300   66.762   4.0699   62.108   4.0501   81.708   2.4537   78.809   2.5290 2.899467 3.523674 
1 1 1    2    7   64 o   65.820   1.8311   43.324   1.7378   43.481   3.4559   43.165   3.4955   65.940   2.5704   65.700   2.6085 0.2407150 3.662109 
1 1 1    2    7   65 o   60.706   2.0967   36.797   1.8415   39.441   3.8322   34.351   3.5451   62.802   2.9803   58.610   2.9500 4.192184 4.193441 
1 1 1    2    7   66 o   29.412   3.8281   8.6683   1.7350   8.1101   3.5253   9.2092   3.4163   28.478   5.6324   30.347   5.1857 -1.868540 7.656110 
1 1 1    2    7   67 o   45.050   2.9833   20.247   1.9839   21.409   4.2085   19.211   3.7530   46.270   4.3439   43.830   4.0905 2.439888 5.966680 
1 1 1    2    7   68 o   32.235   4.3362   10.389   2.1625   9.5855   4.2283   11.229   4.4264   30.961   6.2065   33.510   6.0571 -2.549685 8.672311 
1 1 1    2    7   69 o   7.4799   16.869  -0.8102   4.2449  -3.1094   7.4466   2.2379   9.8727   0.0000   27.288   14.960   19.841 -14.95976 33.73885 
1 1 1    2    7   70 f   27.631   23.022   7.6348   18.022   7.6348   18.022  ?   ?    27.631   23.022  ?   ?       ?      ? 
1 1 1    2    8    0 o   83.405   1.1145   69.564   1.8716   69.564   1.8716   69.564   1.8716   83.405   1.1145   83.405   1.1145 -0.000000 0.000000 
1 1 1    2    8    1 o  277.460   1.7999  769.838   7.0950  768.427   14.141  771.259   14.240  277.205   2.5389  277.716   2.5520 -0.5103760 3.599846 
1 1 1    2    8    2 o  143.187   0.9915  205.014   2.0175  203.187   4.0006  206.871   4.0699  142.544   1.3964  143.830   1.4079 -1.286331 1.983006 
1 1 1    2    8    3 o  271.036   1.7667  734.597   6.8028  731.629   13.546  737.591   13.665  270.487   2.4926  271.586   2.5043 -1.099731 3.533352 
1 1 1    2    8    4 o  136.381   0.9553  185.954   1.8513  181.788   3.6441  190.255   3.7629  134.829   1.3447  137.933   1.3574 -3.104019 1.910643 
1 1 1    2    8    5 o  131.160   0.9798  171.997   1.8265  174.649   3.7134  169.430   3.5946  132.155   1.3976  130.165   1.3735 1.989395 1.959523 
1 1 1    2    8    6 o  375.157   2.4195  1407.40   12.895  1412.30   25.954  1402.57   25.627  375.806   3.4374  374.509   3.4060 1.297333 4.839068 
1 1 1    2    8    7 o  366.420   2.7264  1342.64   14.202  1342.26   28.341  1343.01   28.469  366.369   3.8476  366.471   3.8639 -0.1026917 5.452843 
1 1 1    2    8    8 o  397.852   2.9853  1582.86   16.886  1584.07   33.846  1581.66   33.698  398.004   4.2296  397.701   4.2143 0.3024292 5.970684 
1 1 1    2    8    9 f  500.376   3.2123  2503.73   22.835  2516.26   45.848  2491.29   45.492  501.623   4.5493  499.128   4.5365 2.495514 6.424668 
1 1 1    2    8   10 o  336.949   2.1978  1135.33   10.521  1129.83   20.934  1140.88   21.152  336.130   3.0996  337.768   3.1167 -1.638397 4.395621 
1 1 1    2    8   11 o  448.953   3.6620  2015.16   23.376  1989.16   45.858  2042.20   47.680  446.000   5.1117  451.907   5.2450 -5.907898 7.323925 
1 1 1    2    8   12 o  161.496   4.7080   0.0000   0.0000  ?   ?   260.810   15.428  ?   ?   161.496   4.7080      ?      ? 
1 1 1    2    8   13 o  298.459   5.9527  890.800   25.479  902.357   51.027  879.274   50.888  300.392   8.3766  296.526   8.4601 3.866943 11.90550 
1 1 1    2    8   14 o   67.981   0.8508   46.151   0.8204   45.234   1.5349   47.205   1.7626   67.256   1.1315   68.706   1.2710 -1.449364 1.701700 
1 1 1    2    8   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   19 o  100.647   1.6304  101.270   2.3448  102.371   4.8324  100.232   4.5551  101.179   2.3605  100.116   2.2496 1.062584 3.260807 
1 1 1    2    8   20 o  256.378   1.9714  657.289   7.1866  661.560   14.418  653.044   14.329  257.208   2.7877  255.547   2.7883 1.660828 3.942827 
1 1 1    2    8   21 o  370.597   2.9223  1373.47   15.356  1374.44   29.410  1372.40   32.133  370.735   3.9455  370.460   4.3119 0.2752075 5.844556 
1 1 1    2    8   22 o  161.486   1.5922  260.779   3.6614  262.750   7.3278  258.809   7.3179  162.096   2.2448  160.876   2.2585 1.220261 3.184342 
1 1 1    2    8   23 o  237.934   1.8265  566.130   6.1790  564.972   12.408  567.279   12.309  237.691   2.5959  238.176   2.5701 -0.4848633 3.652925 
1 1 1    2    8   24 o   72.818   0.9032   53.018   0.9381   52.324   1.8518   53.730   1.9013   72.336   1.2688   73.301   1.2856 -0.9655151 1.806312 
1 1 1    2    8   25 o  250.684   1.9439  628.416   6.9291  624.594   13.804  632.268   13.913  249.919   2.7466  251.449   2.7515 -1.530685 3.887728 
1 1 1    2    8   26 o  139.603   1.1705  194.866   2.3241  192.889   4.5848  196.899   4.7135  138.885   1.6409  140.321   1.6696 -1.436386 2.340978 
1 1 1    2    8   27 o  357.410   2.6762  1277.35   13.597  1269.43   26.905  1285.44   27.489  356.290   3.7559  358.530   3.8133 -2.240021 5.352378 
1 1 1    2    8   28 o  171.956   1.7145  295.692   4.1986  296.835   8.3873  294.547   8.4071  172.289   2.4171  171.624   2.4321 0.6651306 3.428917 
1 1 1    2    8   29 f  291.088   2.6927  847.252   11.156  839.189   22.063  855.498   22.568  289.688   3.7833  292.489   3.8327 -2.801422 5.385457 
1 1 1    2    8   30 o  148.704   1.3976  221.118   2.9572  220.467   5.8028  221.794   6.0306  148.481   1.9414  148.928   2.0111 -0.4461670 2.795237 
1 1 1    2    8   31 o  223.126   1.9177  497.881   6.0875  504.270   12.160  491.476   12.190  224.560   2.6914  221.693   2.7324 2.866959 3.835357 
1 1 1    2    8   32 o  213.379   1.8614  455.274   5.6511  451.807   11.180  458.818   11.427  212.558   2.6138  214.200   2.6510 -1.642822 3.722874 
1 1 1    2    8   33 o   64.567   1.0960   41.696   1.0125   40.798   2.0300   42.590   2.0201   63.873   1.5698   65.261   1.5298 -1.387962 2.191900 
1 1 1    2    8   34 o  150.152   1.5625  225.469   3.3419  223.903   6.7336  227.013   6.6346  149.634   2.2334  150.669   2.1859 -1.035416 3.125044 
1 1 1    2    8   35 o  123.546   1.2325  152.582   2.1673  155.161   4.4462  150.130   4.2283  124.564   1.7721  122.528   1.7135 2.035858 2.465022 
1 1 1    2    8   36 o  104.198   1.1073  108.513   1.6417  110.441   3.4064  106.718   3.1688  105.091   1.6084  103.304   1.5225 1.786659 2.214698 
1 1 1    2    8   37 o  145.515   1.4171  211.754   2.9359  212.486   5.8226  211.010   5.9216  145.769   1.9837  145.262   2.0242 0.5069733 2.834135 
1 1 1    2    8   38 o  106.276   1.2205  112.947   1.8492  112.887   3.7134  113.006   3.6837  106.248   1.7334  106.304   1.7187 -0.5590057E-01 2.441019 
1 1 1    2    8   39 o  106.402   1.1237  113.199   1.7023  112.551   3.3272  113.878   3.4856  106.090   1.5567  106.714   1.6209 -0.6235428 2.247330 
1 1 1    2    8   40 o   80.125   1.1881   64.228   1.3578   63.375   2.8024   65.029   2.6340   79.609   1.7411   80.641   1.6170 -1.031960 2.376116 
1 1 1    2    8   41 o  280.387   2.4670  786.168   9.8429  785.825   19.755  786.508   19.617  280.326   3.5018  280.448   3.4758 -0.1218567 4.933947 
1 1 1    2    8   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   44 o   50.960   1.5752   25.996   1.1582   26.964   2.2776   24.994   2.3568   51.927   2.1486   49.994   2.3040 1.933441 3.150352 
1 1 1    2    8   45 o  321.075   2.5768  1030.84   11.765  1025.40   23.271  1036.40   23.795  320.219   3.6132  321.931   3.6748 -1.711700 5.153532 
1 1 1    2    8   46 o   62.184   1.3338   38.631   1.1896   36.213   2.3073   41.204   2.4558   60.177   1.8875   64.190   1.8852 -4.012951 2.667682 
1 1 1    2    8   47 o  223.018   1.8393  497.336   5.8345  491.535   11.566  503.240   11.774  221.706   2.5932  224.330   2.6091 -2.624146 3.678613 
1 1 1    2    8   48 o  154.733   1.4777  239.423   3.2554  238.391   6.4960  240.460   6.5257  154.399   2.0895  155.068   2.0901 -0.6687775 2.955388 
1 1 1    2    8   49 o   56.824   1.5190   32.259   1.2383   31.747   2.3370   32.836   2.6340   56.345   2.0370   57.303   2.2540 -0.9584579 3.038079 
1 1 1    2    8   50 o   76.684   1.4314   58.792   1.5696   58.454   3.0202   59.157   3.2678   76.455   1.9503   76.914   2.0958 -0.4584198 2.862850 
1 1 1    2    8   51 o  174.830   1.7429  305.642   4.3393  304.073   8.5953  307.242   8.7636  174.377   2.4474  175.283   2.4823 -0.9062500 3.485889 
1 1 1    2    8   52 o  143.821   4.0665  204.456   7.7472  197.038   12.368  216.892   20.736  140.370   4.3385  147.273   6.8792 -6.902420 8.133019 
1 1 1    2    8   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   54 o   85.729   1.4487   73.461   1.7764   75.268   3.6441   71.743   3.4658   86.757   2.0753   84.701   2.0218 2.056038 2.897357 
1 1 1    2    8   55 o  110.251   1.4427  121.549   2.2698  121.780   4.5947  121.324   4.4858  110.354   2.0625  110.147   2.0178 0.2065811 2.885397 
1 1 1    2    8   56 o  135.922   1.5864  184.731   3.0743  182.680   6.0801  186.829   6.2187  135.159   2.2308  136.685   2.2562 -1.526291 3.172858 
1 1 1    2    8   57 o   55.000   1.8012   30.210   1.4298   29.321   2.7232   31.193   3.0103   54.149   2.4587   55.850   2.6329 -1.701424 3.602434 
1 1 1    2    8   58 o   66.642   1.5963   44.404   1.5293   43.967   3.0004   44.858   3.1193   66.307   2.2252   66.976   2.2895 -0.6686630 3.192687 
1 1 1    2    8   59 o   82.929   1.5911   68.750   1.8907   66.475   3.7134   71.109   3.8520   81.532   2.2463   84.326   2.2539 -2.794144 3.182130 
1 1 1    2    8   60 o   73.460   1.8495   53.952   1.9553   55.008   3.9709   52.928   3.8520   74.167   2.6303   72.752   2.6009 1.415405 3.699083 
1 1 1    2    8   61 o   50.823   2.4118   25.811   1.7835   26.162   3.7926   25.499   3.3668   51.149   3.5820   50.496   3.2304 0.6527214 4.823509 
1 1 1    2    8   62 f   82.240   1.9333   67.654   2.2845   66.514   4.6343   68.762   4.5056   81.556   2.7933   82.923   2.6736 -1.366638 3.866660 
1 1 1    2    8   63 o   34.208   3.5886   11.706   1.8641   12.071   3.7134   11.338   3.7431   34.743   4.9862   33.672   5.1624 1.071068 7.177256 
1 1 1    2    8   64 o   36.025   3.4456   12.994   1.8681   11.368   3.6540   14.695   3.8223   33.716   5.0418   38.334   4.6977 -4.617870 6.891117 
1 1 1    2    8   65 o   46.483   3.1592   21.632   2.1730   22.577   4.2778   20.656   4.4165   47.516   4.3064   45.449   4.6235 2.066441 6.318344 
1 1 1    2    8   66 o   30.090   4.3745   9.0672   2.0498   8.4170   4.1095   9.7143   4.0897   29.012   6.3807   31.168   5.9860 -2.155563 8.749015 
1 1 1    2    8   67 o   11.081   16.034   2.9794   3.3004   4.9116   5.0898  -0.5842   9.3875   22.162   9.4629   0.0000   30.639 22.16211 32.06704 
1 1 1    2    8   68 o  104.466   2.3330  109.141   3.5004  112.273   7.0307  106.035   6.9713  105.959   3.2673  102.973   3.3311 2.985901 4.665989 
1 1 1    2    8   69 o   39.472   7.0761   15.594   4.3965   20.270   9.4271   11.507   8.2388   45.022   9.4728   33.921   10.514 11.10109 14.15226 
1 1 1    2    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    3 o  101.295   2.3839  102.629   3.4708  105.669   6.9416   99.588   6.9416  102.795   3.3227   99.794   3.4194 3.001183 4.767867 
1 1 1    2    9    4 o  449.628   3.6404  2021.65   23.280  2021.08   46.452  2022.22   46.670  449.564   5.1370  449.691   5.1595 -0.1266174 7.280764 
1 1 1    2    9    5 o   57.858   0.8237   33.439   0.6801   31.509   1.3170   35.500   1.4061   56.133   1.1611   59.582   1.1685 -3.448696 1.647324 
1 1 1    2    9    6 o  199.404   1.4889  397.594   4.2205  400.820   8.5260  394.433   8.3576  200.205   2.1181  198.603   2.0931 1.601532 2.977807 
1 1 1    2    9    7 o  106.146   1.1069  112.671   1.6730  112.580   3.4064  112.759   3.2876  106.104   1.5933  106.188   1.5369 -0.8396149E-01 2.213714 
1 1 1    2    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   14 o  199.290   1.7234  397.167   4.8868  395.641   9.7836  398.691   9.7638  198.907   2.4443  199.672   2.4302 -0.7651978 3.446787 
1 1 1    2    9   15 o  414.544   2.9642  1718.69   17.432  1712.26   36.124  1724.69   33.688  413.794   4.3422  415.294   4.0363 -1.500122 5.928435 
1 1 1    2    9   16 o  110.663   1.0396  122.969   1.6264  131.425   3.1292  113.818   3.3866  114.641   1.3567  106.686   1.5756 7.954987 2.079217 
1 1 1    2    9   17 o  248.679   1.8521  618.487   6.5349  616.385   13.546  620.445   12.626  248.271   2.7133  249.087   2.5216 -0.8162994 3.704144 
1 1 1    2    9   18 o  464.615   3.3271  2159.01   21.930  2168.30   42.412  2149.06   45.412  465.650   4.5320  463.579   4.8724 2.070557 6.654286 
1 1 1    2    9   19 o  122.907   0.9914  151.028   1.7320  152.735   3.5451  149.398   3.3866  123.586   1.4260  122.228   1.3776 1.357574 1.982759 
1 1 1    2    9   20 o  234.801   1.7849  551.299   5.9585  555.773   11.992  546.880   11.843  235.748   2.5298  233.855   2.5186 1.893585 3.569768 
1 1 1    2    9   21 o  174.762   1.4113  305.412   3.5075  306.163   7.0901  304.677   6.9416  174.975   2.0144  174.550   1.9772 0.4249573 2.822657 
1 1 1    2    9   22 o  219.364   1.6826  481.212   5.2483  478.217   10.497  484.208   10.497  218.682   2.3869  220.047   2.3723 -1.365524 3.365288 
1 1 1    2    9   23 o  175.206   1.4127  306.942   3.5197  304.043   6.9515  309.915   7.1297  174.368   1.9821  176.044   2.0135 -1.675781 2.825359 
1 1 1    2    9   24 o  297.242   2.2646  883.512   9.5702  886.473   19.270  880.591   19.013  297.737   3.2187  296.748   3.1864 0.9894104 4.529137 
1 1 1    2    9   25 o  171.192   1.3737  293.058   3.3442  293.933   6.7534  292.200   6.6247  171.445   1.9584  170.939   1.9269 0.5061340 2.747389 
1 1 1    2    9   26 o   30.554   0.8551   9.3455   0.3760   9.0508   0.7724   9.6251   0.7328   30.085   1.2574   31.024   1.1593 -0.9398613 1.710292 
1 1 1    2    9   27 o   96.937   0.8810   93.968   1.2155   94.231   2.4360   93.706   2.4261   97.073   1.2467   96.802   1.2451 0.2707062 1.761989 
1 1 1    2    9   28 o  237.000   1.8255  561.652   6.1511  566.002   12.437  557.396   12.170  237.908   2.5997  236.092   2.5635 1.815430 3.651014 
1 1 1    2    9   29 o   68.693   0.8689   46.991   0.8451   44.551   1.5547   49.898   1.8518   66.746   1.1546   70.639   1.2988 -3.892197 1.737813 
1 1 1    2    9   30 o  166.526   1.3940  277.307   3.3024  278.832   6.6247  275.792   6.5851  166.983   1.9720  166.070   1.9709 0.9127808 2.788081 
1 1 1    2    9   31 o  121.507   1.2162  147.869   2.0955  152.259   4.0204  143.090   4.3769  123.393   1.6185  119.620   1.8157 3.773300 2.432332 
1 1 1    2    9   32 o  134.220   1.1666  180.147   2.2280  180.798   4.4759  179.501   4.4363  134.461   1.6542  133.978   1.6455 0.4832458 2.333247 
1 1 1    2    9   33 o   87.016   0.8909   75.707   1.1036   75.189   2.1587   76.249   2.2577   86.712   1.2360   87.320   1.2834 -0.6088333 1.781750 
1 1 1    2    9   34 o   62.273   1.1298   38.785   1.0076   37.986   2.0201   39.580   2.0102   61.632   1.6176   62.913   1.5778 -1.280087 2.259672 
1 1 1    2    9   35 f  277.183   2.1456  768.295   8.4565  766.753   16.834  769.852   16.993  276.903   3.0232  277.462   3.0454 -0.5590820 4.291194 
1 1 1    2    9   36 o   72.359   0.7994   52.358   0.8243   52.473   1.6636   52.245   1.6339   72.438   1.1393   72.281   1.1215 0.1573792 1.598729 
1 1 1    2    9   37 o   49.219   1.3614   24.239   0.9654   23.479   1.9508   24.984   1.9112   48.455   1.9728   49.984   1.8766 -1.529041 2.722776 
1 1 1    2    9   38 o  122.323   1.3898  149.629   2.4235  149.388   4.8225  149.873   4.8720  122.224   1.9571  122.423   1.9739 -0.1983337 2.779687 
1 1 1    2    9   39 o   20.378   1.9476   4.1855   0.5927   4.5947   1.1289   3.7332   1.2477   21.435   2.4887   19.322   2.9964 2.113779 3.895188 
1 1 1    2    9   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   42 o   52.954   1.1588   28.017   0.8803   27.123   1.7032   28.974   1.8220   52.079   1.6103   53.828   1.6667 -1.748463 2.317517 
1 1 1    2    9   43 o   27.329   1.9262   7.4839   0.7796   7.9516   1.5349   7.0010   1.5844   28.199   2.6015   26.459   2.8414 1.739235 3.852488 
1 1 1    2    9   44 o  339.043   2.5923  1149.50   12.497  1147.61   24.954  1151.40   25.033  338.764   3.6633  339.323   3.6689 -0.5592957 5.184629 
1 1 1    2    9   45 o   66.339   1.3849   44.032   1.3155   44.620   2.5449   43.402   2.7232   66.798   1.8785   65.880   2.0353 0.9180069 2.769708 
1 1 1    2    9   46 o   68.229   1.4259   46.541   1.3958   47.433   2.8420   45.680   2.7430   68.871   2.0332   67.587   1.9996 1.284447 2.851779 
1 1 1    2    9   47 o  141.907   1.4990  201.386   3.0293  200.722   6.1593  202.029   5.9612  141.676   2.1573  142.137   2.0818 -0.4605560 2.997945 
1 1 1    2    9   48 o  131.474   1.3602  172.833   2.5465  171.569   5.0007  174.144   5.1889  130.984   1.8952  131.964   1.9516 -0.9791412 2.720374 
1 1 1    2    9   49 o   28.281   2.5806   7.9938   1.0951   9.1300   2.2776   6.9416   2.1092   30.216   3.5592   26.347   3.7377 3.869028 5.161182 
1 1 1    2    9   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   51 o   72.405   8.3511   52.413   9.2458   51.592   18.161   53.265   18.834   71.827   11.691   72.983   11.928 -1.155663 16.70215 
1 1 1    2    9   52 o  154.868   1.5925  239.857   3.5128  237.618   7.0604  242.074   6.9911  154.149   2.2734  155.587   2.2307 -1.438675 3.184992 
1 1 1    2    9   53 o   95.398   1.3900   91.036   1.8937   89.082   3.8223   92.954   3.7530   94.383   2.0036   96.413   1.9271 -2.029312 2.779951 
1 1 1    2    9   54 o   27.911   2.9801   7.8037   1.2610   7.4961   2.6142   8.0903   2.4360   27.379   4.4177   28.443   4.0008 -1.064346 5.960105 
1 1 1    2    9   55 o   70.430   1.4848   49.623   1.5001   50.849   2.9707   48.373   3.0301   71.308   2.0534   69.551   2.1453 1.757500 2.969652 
1 1 1    2    9   56 o   45.555   1.9746   20.899   1.2995   23.835   2.5647   17.884   2.6340   48.821   2.5596   42.289   3.0074 6.532017 3.949136 
1 1 1    2    9   57 o   49.555   2.2427   24.562   1.6211   24.330   3.2975   24.786   3.1886   49.326   3.2364   49.785   3.1055 -0.4595985 4.485341 
1 1 1    2    9   58 o   97.624   1.5869   95.290   2.2142   94.677   4.3174   95.934   4.5452   97.302   2.1938   97.946   2.2934 -0.6441040 3.173749 
1 1 1    2    9   59 o   42.758   2.4406   18.257   1.5326   20.072   3.1886   16.577   2.9509   44.802   3.4274   40.714   3.4756 4.087578 4.881273 
1 1 1    2    9   60 o   37.418   3.2160   13.993   1.8015   14.210   3.7629   13.794   3.4559   37.696   4.6983   37.140   4.3928 0.5557442 6.432003 
1 1 1    2    9   61 o   33.261   3.4703   11.139   1.7388   12.388   3.3767   9.8133   3.5847   35.196   4.5082   31.326   5.2771 3.870300 6.940568 
1 1 1    2    9   62 o   75.059   1.8075   56.351   1.9507   57.553   3.8817   55.137   3.9214   75.864   2.5166   74.254   2.5951 1.609535 3.614999 
1 1 1    2    9   63 o   65.435   2.1467   42.817   2.0321   42.759   4.0105   42.877   4.1194   65.390   2.9979   65.481   3.0734 -0.9079742E-01 4.293343 
1 1 1    2    9   64 o   90.712   1.8361   82.209   2.3842   80.279   4.5650   84.319   4.9908   89.598   2.5123   91.825   2.6785 -2.226929 3.672298 
1 1 1    2    9   65 o   47.639   3.2403   22.711   2.2813   22.340   4.7532   23.053   4.3868   47.265   4.7859   48.013   4.3695 -0.7483025 6.480504 
1 1 1    2    9   66 o   53.466   2.8437   28.542   2.2228   29.460   4.7234   27.727   4.1986   54.277   4.1896   52.656   3.8463 1.620567 5.687428 
1 1 1    2    9   67 o   29.183   5.0728   8.7142   2.2778   7.1594   5.0502   9.9915   4.1491   26.757   8.1852   31.609   5.9947 -4.852247 10.14561 
1 1 1    2   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10    3 o  198.487   3.1845  394.976   8.6527  388.085   20.765  399.899   14.834  196.999   5.2017  199.975   3.6751 -2.975906 6.369059 
1 1 1    2   10    4 o  381.625   4.5156  1455.29   24.102  1465.95   54.542  1446.84   43.184  382.878   7.0577  380.374   5.6348 2.503998 9.031161 
1 1 1    2   10    5 f   50.127   1.3094   25.052   0.9413   26.548   2.0201   23.746   1.7626   51.525   1.9244   48.730   1.7762 2.795258 2.618789 
1 1 1    2   10    6 o  174.158   1.5245  303.311   3.7777  298.280   7.5258  308.381   7.5852  172.708   2.1652  175.608   2.1466 -2.899796 3.048927 
1 1 1    2   10    7 o  247.068   1.9517  610.438   6.8573  612.533   13.655  608.325   13.774  247.494   2.7435  246.642   2.7767 0.8516846 3.903478 
1 1 1    2   10    8 o  108.642   0.9449  118.018   1.4605  120.829   2.9509  115.264   2.8915  109.922   1.3342  107.361   1.3383 2.561241 1.889718 
1 1 1    2   10    9 o   80.603   0.8579   64.964   0.9852   64.385   1.9508   65.554   1.9904   80.241   1.2065   80.965   1.2200 -0.7248459 1.715803 
1 1 1    2   10   10 o  302.176   2.1414  913.091   9.1967  918.854   18.458  907.367   18.329  303.126   3.0295  301.225   3.0273 1.900665 4.282760 
1 1 1    2   10   11 o  371.594   2.4229  1380.81   12.791  1376.63   25.479  1385.02   25.687  371.030   3.4178  372.159   3.4352 -1.128540 4.845819 
1 1 1    2   10   12 o  340.402   2.2471  1158.73   10.868  1152.48   21.696  1165.01   21.775  339.482   3.1806  341.322   3.1751 -1.839966 4.494140 
1 1 1    2   10   13 o  230.107   1.6485  529.460   5.3913  525.887   10.675  533.106   10.893  229.322   2.3158  230.891   2.3469 -1.568588 3.297082 
1 1 1    2   10   14 o  315.179   2.1304  993.417   9.5261  994.558   18.458  992.201   19.686  315.366   2.9130  314.992   3.1095 0.3738708 4.260808 
1 1 1    2   10   15 o  248.443   1.6669  617.242   5.8845  616.583   11.784  617.900   11.754  248.311   2.3616  248.576   2.3532 -0.2650604 3.333825 
1 1 1    2   10   16 o  204.047   1.4843  416.351   4.3051  416.664   8.6250  416.040   8.5953  204.123   2.1019  203.971   2.0962 0.1528778 2.968502 
1 1 1    2   10   17 o  313.824   2.1467  984.792   9.5565  986.616   19.805  983.091   18.468  314.104   3.1369  313.543   2.9313 0.5616455 4.293374 
1 1 1    2   10   18 o   67.454   0.8054   45.480   0.7745   46.918   1.5844   44.105   1.5151   68.496   1.1469   66.412   1.1310 2.084587 1.610810 
1 1 1    2   10   19 o  111.299   0.9801  123.874   1.5522  123.632   3.1094  124.117   3.0995  111.190   1.3895  111.408   1.3825 -0.2179794 1.960107 
1 1 1    2   10   20 o  119.568   0.9464  142.974   1.6090  142.090   3.2480  143.842   3.1886  119.201   1.3547  119.934   1.3220 -0.7329407 1.892863 
1 1 1    2   10   21 o   91.525   0.8853   83.776   1.1535   84.517   2.2875   83.022   2.3271   91.933   1.2358   91.116   1.2681 0.8168640 1.770695 
1 1 1    2   10   22 o  153.109   1.2821  234.423   2.7924  234.865   5.6048  233.984   5.5652  153.253   1.8178  152.965   1.8084 0.2877960 2.564129 
1 1 1    2   10   23 o  141.797   1.2148  201.061   2.4508  201.653   4.9215  200.474   4.8819  142.004   1.7224  141.589   1.7136 0.4155273 2.429638 
1 1 1    2   10   24 o  128.209   1.0669  164.322   1.9448  167.370   3.9808  161.409   3.8025  129.372   1.5295  127.047   1.4878 2.324799 2.133722 
1 1 1    2   10   25 o  130.649   1.0816  170.692   2.0102  170.797   4.0303  170.589   4.0105  130.689   1.5329  130.610   1.5264 0.7958984E-01 2.163266 
1 1 1    2   10   26 o   42.335   1.1720   17.920   0.7154   17.626   1.4160   18.220   1.4458   41.984   1.6538   42.685   1.6612 -0.7017288 2.344079 
1 1 1    2   10   27 o   85.306   0.8639   72.766   1.0496   72.020   2.0795   73.525   2.1191   84.865   1.2165   85.747   1.2269 -0.8822174 1.727741 
1 1 1    2   10   28 o   32.044   1.5886   10.267   0.7451   10.407   1.5052   10.130   1.4755   32.261   2.2541   31.828   2.2391 0.4326305 3.177181 
1 1 1    2   10   29 o   72.044   0.8220   51.905   0.8442   52.275   1.6834   51.532   1.6933   72.301   1.1549   71.786   1.1699 0.5154343 1.643932 
1 1 1    2   10   30 o   87.224   1.1631   76.080   1.4482   76.041   2.9014   76.120   2.8915   87.201   1.6481   87.247   1.6416 -0.4541016E-01 2.326168 
1 1 1    2   10   31 o   79.115   1.0890   62.554   1.2293   64.237   2.5350   60.969   2.3865   80.148   1.5662   78.083   1.5135 2.065208 2.177970 
1 1 1    2   10   32 o   79.435   0.8942   63.081   1.0120   64.098   2.0696   62.108   1.9805   80.061   1.2822   78.809   1.2467 1.252838 1.788376 
1 1 1    2   10   33 o  109.106   1.0201  119.042   1.5843  119.027   3.1490  119.057   3.1886  109.099   1.4337  109.113   1.4515 -0.1361847E-01 2.040198 
1 1 1    2   10   34 o  130.155   1.1403  169.386   2.1106  168.549   4.1293  170.262   4.3174  129.826   1.5807  130.484   1.6440 -0.6581116 2.280668 
1 1 1    2   10   35 o   32.050   1.1193   10.269   0.5197   10.001   1.0199   10.546   1.0596   31.625   1.5734   32.475   1.5923 -0.8496666 2.238558 
1 1 1    2   10   36 o   97.723   1.0333   95.392   1.4268   96.915   3.0995   94.093   2.6439   98.445   1.5618   97.001   1.3534 1.443970 2.066624 
1 1 1    2   10   37 o  133.493   1.1833  178.208   2.2478  175.748   4.4858  180.679   4.5056  132.570   1.6812  134.417   1.6657 -1.847061 2.366608 
1 1 1    2   10   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10   39 o   32.959   2.5317   0.0000   0.0000  ?   ?    10.863   1.7329  ?   ?    32.959   2.5317      ?      ? 
1 1 1    2   10   40 f  157.076   1.3404  246.723   2.9953  247.362   6.0405  246.094   5.9414  157.277   1.9087  156.874   1.8824 0.4034729 2.680808 
1 1 1    2   10   41 o  170.900   1.4054  292.073   3.4163  290.764   6.8426  293.379   6.8228  170.518   1.9947  171.283   1.9802 -0.7648315 2.810734 
1 1 1    2   10   42 o   62.857   1.2903   39.512   1.1635   38.609   2.3172   40.422   2.3370   62.137   1.8374   63.578   1.8121 -1.441471 2.580619 
1 1 1    2   10   43 o  221.180   1.6666  489.201   5.2404  490.040   10.576  488.377   10.388  221.368   2.3760  220.992   2.3379 0.3760834 3.333289 
1 1 1    2   10   44 o  156.222   1.3709  244.046   3.0473  242.946   6.0504  245.164   6.1395  155.867   1.9289  156.577   1.9484 -0.7099457 2.741734 
1 1 1    2   10   45 o  131.226   1.4546  172.194   2.7204  173.074   5.4958  171.331   5.3869  131.558   2.0724  130.894   2.0418 0.6640625 2.909294 
1 1 1    2   10   46 o  173.047   1.5303  299.470   3.7671  298.310   7.6447  300.597   7.4268  172.717   2.1991  173.378   2.1287 -0.6609497 3.060620 
1 1 1    2   10   47 o   36.438   1.5127   13.299   0.7962   13.586   1.4953   12.972   1.7032   36.859   1.9754   36.017   2.2916 0.8424530 3.025474 
1 1 1    2   10   48 o   0.0000   14.091 -11.3039   1.8920 -16.4677   4.8324  -7.9813   3.1094   0.0000   21.983   0.0000   17.633 0.000000 28.18107 
1 1 1    2   10   49 o  160.048   2.8981  252.392   6.5420  218.388   11.536  296.934   15.111  147.779   3.8530  172.318   4.3302 -24.53815 5.796254 
1 1 1    2   10   50 o   0.0000   5.4731  -7.5473   0.2985  -8.2190   0.5644  -6.7930   0.6338   0.0000   7.5129   0.0000   7.9609 0.000000 10.94619 
1 1 1    2   10   51 o   63.152   1.2385   39.881   1.1214   39.521   2.2379   40.243   2.2478   62.865   1.7554   63.438   1.7476 -0.5723343 2.477047 
1 1 1    2   10   52 o   68.125   1.2457   46.315   1.2107   44.640   2.2776   48.215   2.5845   66.813   1.6832   69.437   1.8368 -2.623680 2.491372 
1 1 1    2   10   53 o   84.207   1.2842   71.409   1.5125   75.357   2.7529   66.594   3.3569   86.809   1.5714   81.605   2.0315 5.203636 2.568326 
1 1 1    2   10   54 o   58.482   1.1134   34.197   0.9331   33.737   1.8418   34.668   1.8914   58.084   1.5644   58.880   1.5848 -0.7958260 2.226886 
1 1 1    2   10   55 o  126.135   1.6501  159.167   2.9660  161.281   5.7731  156.933   6.0999  126.996   2.2530  125.273   2.4114 1.723221 3.300120 
1 1 1    2   10   56 o   28.065   3.4404   7.8940   1.4793   8.3180   2.8816   7.4466   3.0400   28.841   4.6249   27.288   5.0946 1.552504 6.880728 
1 1 1    2   10   57 o  151.483   1.8049  229.463   3.8989  233.865   7.8526  225.121   7.7437  152.926   2.5462  150.040   2.5587 2.886078 3.609764 
1 1 1    2   10   58 o  101.252   1.6025  102.518   2.3182  102.440   4.5254  102.599   4.7532  101.213   2.2114  101.291   2.3197 -0.7823944E-01 3.204921 
1 1 1    2   10   59 o   51.781   2.1257   26.813   1.6017   26.241   3.1886   27.390   3.2183   51.226   3.0230   52.336   2.9893 -1.109173 4.251429 
1 1 1    2   10   60 o  124.456   1.6527  154.895   2.9361  156.805   5.8820  152.992   5.8622  125.222   2.3270  123.690   2.3474 1.531639 3.305384 
1 1 1    2   10   61 f   82.500   1.9091   68.094   2.2547   68.663   4.2976   67.465   4.7433   82.863   2.5539   82.137   2.8384 0.7261734 3.818174 
1 1 1    2   10   62 o   89.913   1.7948   80.782   2.3125   78.080   4.4858   83.656   4.7730   88.363   2.5028   91.463   2.5730 -3.100235 3.589511 
1 1 1    2   10   63 o   78.511   2.0924   61.699   2.3640   64.514   4.6838   58.830   4.7730   80.321   2.8646   76.701   3.0507 3.619873 4.184867 
1 1 1    2   10   64 o   9.6608   13.536   1.6306   2.5803   3.7332   4.2679  -1.5844   6.5257   19.322   8.9648   0.0000   25.545 19.32151 27.07279 
1 1 1    2   10   65 o   67.824   2.7207   45.998   2.6828   45.769   5.2780   46.234   5.4562   67.653   3.7944   67.996   3.9003 -0.3431015 5.441488 
1 1 1    2   10   66 o   15.178   7.7158   2.4452   2.1760   3.4064   4.2085   1.4160   4.5056   18.457   9.1387   11.900   12.435 6.556745 15.43166 
1 1 1    2   11    0 o   86.208   0.9766   74.318   1.6933   74.318   1.6933   74.318   1.6933   86.208   0.9766   86.208   0.9766 -0.000000 0.000000 
1 1 1    2   11    1 o  190.582   1.2935  363.198   3.5028  366.746   7.0604  359.705   6.9515  191.506   1.8346  189.659   1.8239 1.847137 2.586936 
1 1 1    2   11    2 o  196.259   1.3863  385.154   3.8664  387.362   7.8229  382.995   7.6447  196.815   1.9774  195.703   1.9435 1.112564 2.772612 
1 1 1    2   11    3 o   35.167   0.7697   12.369   0.3887   12.556   0.7724   12.180   0.7823   35.435   1.0736   34.900   1.1033 0.5350037 1.539467 
1 1 1    2   11    4 o  295.039   1.9588  870.466   8.2114  873.293   16.507  867.669   16.339  295.515   2.7799  294.562   2.7605 0.9531860 3.917673 
1 1 1    2   11    5 o  201.949   1.4194  407.784   4.0681  409.425   8.4071  406.246   7.8823  202.342   2.0669  201.555   1.9460 0.7870026 2.838818 
1 1 1    2   11    6 o  327.219   2.2875  1070.72   10.638  1067.60   21.270  1073.85   21.280  326.741   3.2389  327.696   3.2310 -0.9547729 4.574912 
1 1 1    2   11    7 o   78.169   0.8977   61.120   1.0001   62.524   1.9904   59.702   2.0102   79.072   1.2487   77.267   1.2900 1.805176 1.795419 
1 1 1    2   11    8 o  257.154   1.8154  661.364   6.6208  663.521   12.774  659.045   13.745  257.589   2.4677  256.719   2.6632 0.8702698 3.630713 
1 1 1    2   11    9 o  363.520   2.5339  1321.46   13.091  1323.56   26.231  1319.38   26.132  363.807   3.5874  363.232   3.5796 0.5747681 5.067851 
1 1 1    2   11   10 o  275.659   1.9581  759.794   7.6707  768.753   15.537  751.058   15.151  277.264   2.7878  274.054   2.7504 3.209686 3.916172 
1 1 1    2   11   11 o   41.542   0.7333   17.270   0.4355   17.696   0.8516   16.824   0.8912   42.066   1.0003   41.017   1.0724 1.048840 1.466507 
1 1 1    2   11   12 o  296.213   1.9816  877.374   8.3398  867.659   16.557  887.236   16.804  294.560   2.7971  297.865   2.8076 -3.304565 3.963143 
1 1 1    2   11   13 o   93.672   0.8375   87.740   1.1164   88.181   2.2577   87.310   2.2082   93.905   1.1946   93.440   1.1743 0.4651413 1.675064 
1 1 1    2   11   14 o  246.474   1.6477  607.490   5.7706  608.443   11.576  606.542   11.507  246.666   2.3354  246.281   2.3251 0.3856812 3.295488 
1 1 1    2   11   15 o  198.368   1.3691  393.503   3.8595  395.235   7.7140  391.769   7.7239  198.805   1.9307  197.932   1.9416 0.8735809 2.738165 
1 1 1    2   11   16 o  145.338   1.0247  211.219   2.1165  208.911   4.1986  213.565   4.2679  144.538   1.4452  146.139   1.4530 -1.601135 2.049357 
1 1 1    2   11   17 o  149.750   1.1001  224.214   2.3412  221.537   4.6046  226.983   4.7631  148.841   1.5389  150.660   1.5725 -1.818466 2.200219 
1 1 1    2   11   18 o  120.309   0.9535  144.739   1.6312  145.130   3.2975  144.357   3.2282  120.470   1.3609  120.149   1.3360 0.3209991 1.907076 
1 1 1    2   11   19 o  101.160   0.8413  102.317   1.2102  101.272   2.3766  103.401   2.4657  100.634   1.1740  101.686   1.2053 -1.052299 1.682507 
1 1 1    2   11   20 o  105.902   0.9958  112.185   1.4989  111.125   3.0896  113.185   2.9113  105.416   1.4554  106.388   1.3596 -0.9724579 1.991606 
1 1 1    2   11   21 f  189.050   1.4487  357.535   3.8896  352.288   7.9615  362.547   7.6050  187.693   2.1090  190.407   1.9867 -2.713272 2.897410 
1 1 1    2   11   22 o   50.853   0.6855   25.863   0.4975   25.697   1.0100   26.024   0.9803   50.692   0.9867   51.013   0.9520 -0.3213005 1.371044 
1 1 1    2   11   23 o   66.367   1.1133   44.049   1.0568   43.838   2.1488   44.254   2.0795   66.210   1.6033   66.524   1.5450 -0.3133392 2.226605 
1 1 1    2   11   24 o  307.940   2.3380  948.252   10.236  951.255   20.627  945.293   20.320  308.424   3.3260  307.456   3.2869 0.9679260 4.676091 
1 1 1    2   11   25 o  134.200   1.3097  180.075   2.5021  181.600   5.0898  178.600   4.9215  134.759   1.8754  133.641   1.8288 1.117905 2.619501 
1 1 1    2   11   26 o  174.537   1.4289  304.626   3.5475  307.083   7.1297  302.192   7.0604  175.238   2.0226  173.837   2.0190 1.401367 2.857889 
1 1 1    2   11   27 o  213.729   1.7143  456.801   5.2111  458.283   10.437  455.322   10.407  214.076   2.4240  213.383   2.4249 0.6926575 3.428687 
1 1 1    2   11   28 o  183.775   1.5237  337.711   3.9826  339.692   8.0705  335.781   7.8625  184.307   2.1765  183.243   2.1330 1.064194 3.047441 
1 1 1    2   11   29 o  247.989   1.9131  614.984   6.7460  614.464   13.497  615.504   13.487  247.884   2.7077  248.094   2.7034 -0.2096405 3.826203 
1 1 1    2   11   30 o   86.777   0.9709   75.304   1.2000   75.238   2.4558   75.367   2.3469   86.740   1.4042   86.814   1.3413 -0.7417297E-01 1.941899 
1 1 1    2   11   31 o   56.090   1.1293   31.450   0.9082   32.777   1.8518   30.173   1.7824   57.251   1.5950   54.930   1.5992 2.321548 2.258634 
1 1 1    2   11   32 o   72.287   0.8693   52.257   0.8961   51.839   1.8022   52.671   1.7824   71.999   1.2409   72.575   1.2178 -0.5753479 1.738607 
1 1 1    2   11   33 o   33.747   1.0311   11.391   0.5025   10.952   1.0001   11.833   1.0100   33.094   1.4781   34.400   1.4380 -1.305775 2.062193 
1 1 1    2   11   34 o   28.362   1.3986   8.0586   0.5791   7.5852   1.1784   8.5161   1.1388   27.541   2.0621   29.182   1.8899 -1.640985 2.797172 
1 1 1    2   11   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11   37 o   43.359   1.5283   17.639   0.9073   12.111   1.4458   26.954   2.4360   34.800   2.0187   51.918   2.2953 -17.11723 3.056682 
1 1 1    2   11   38 o  158.809   1.3150  252.204   2.9707  253.115   5.9414  251.293   5.9414  159.096   1.8564  158.522   1.8631 0.5736542 2.630074 
1 1 1    2   11   39 o   85.030   0.9984   72.301   1.2106   72.812   2.4261   71.792   2.4162   85.330   1.4099   84.730   1.4140 0.5997543 1.996837 
1 1 1    2   11   40 o   96.851   0.9837   93.795   1.3557   94.023   2.7826   93.578   2.6439   96.966   1.4244   96.736   1.3571 0.2300491 1.967342 
1 1 1    2   11   41 o  102.604   1.0469  105.281   1.5299  104.659   3.0796  105.896   3.0400  102.303   1.4943  102.906   1.4666 -0.6031952 2.093760 
1 1 1    2   11   42 f  174.245   1.4542  303.613   3.6044  303.459   7.2486  303.766   7.1693  174.201   2.0682  174.289   2.0447 -0.8808899E-01 2.908368 
1 1 1    2   11   43 o  131.112   1.2177  171.886   2.2721  170.589   4.4759  173.223   4.6145  130.610   1.7024  131.614   1.7415 -1.004501 2.435357 
1 1 1    2   11   44 o  113.760   1.5615  129.435   2.5328  130.128   4.9215  128.702   5.2186  114.073   2.1371  113.447   2.2772 0.6267395 3.122948 
1 1 1    2   11   45 o   57.236   1.1627   32.558   0.9389   34.658   2.1389   30.915   1.6735   58.871   1.7894   55.602   1.4851 3.269863 2.325390 
1 1 1    2   11   46 o   60.805   2.4255   37.065   2.0904   36.263   4.7829   37.689   3.7134   60.218   3.8483   61.391   2.9533 -1.172562 4.850943 
1 1 1    2   11   47 o  133.299   2.7986  177.261   5.3332  169.539   10.031  186.027   11.388  130.207   3.7966  136.392   4.1127 -6.184387 5.597177 
1 1 1    2   11   48 o   53.710   1.0925   28.847   0.8417   28.232   1.6735   29.470   1.6933   53.134   1.5521   54.286   1.5378 -1.152306 2.184971 
1 1 1    2   11   49 o  100.259   1.0572  100.524   1.5101   99.163   3.0202  101.886   3.0202   99.580   1.5051  100.938   1.4851 -1.358055 2.114476 
1 1 1    2   11   50 f   44.322   0.9958   19.652   0.6336   19.280   1.2873   20.013   1.2477   43.909   1.4422   44.736   1.3734 -0.8266487 1.991558 
1 1 1    2   11   51 o  121.101   1.2246  146.667   2.1110  147.348   4.1491  145.961   4.2976  121.387   1.6972  120.814   1.7657 0.5723877 2.449111 
1 1 1    2   11   52 o   30.498   1.1922   9.3479   0.5248   10.665   1.0497   8.0308   1.0497   32.657   1.5694   28.339   1.7951 4.318388 2.384407 
1 1 1    2   11   53 o   88.213   1.4224   77.758   1.7927   75.813   3.4658   79.843   3.7134   87.071   1.9680   89.355   2.0543 -2.284409 2.844841 
1 1 1    2   11   54 o   94.562   1.4071   88.630   1.8703   96.954   4.2877   82.190   3.3173   98.465   2.1537   90.659   1.8115 7.806770 2.814237 
1 1 1    2   11   55 o   36.485   1.6823   13.296   0.8940   12.952   1.7032   13.675   1.8815   35.989   2.2932   36.980   2.4619 -0.9906540 3.364511 
1 1 1    2   11   56 o   90.229   1.2906   81.368   1.6627   78.308   3.2480   84.576   3.4064   88.492   1.8165   91.965   1.8337 -3.473518 2.581165 
1 1 1    2   11   57 o   57.908   1.2446   33.515   1.0342   34.757   2.1191   32.331   2.0201   58.955   1.7706   56.861   1.7494 2.094776 2.489108 
1 1 1    2   11   58 o   24.877   2.1925   6.1865   0.8191   6.0702   1.6042   6.3078   1.6735   24.638   3.0649   25.115   3.1359 -0.4776745 4.384903 
1 1 1    2   11   59 o   71.124   1.3674   50.590   1.3934   50.839   2.7430   50.334   2.8321   71.301   1.8982   70.946   1.9686 0.3550339 2.734732 
1 1 1    2   11   60 f   75.393   1.3727   56.696   1.4772   53.909   2.7826   59.850   3.1490   73.423   1.8711   77.363   2.0091 -3.940331 2.745429 
1 1 1    2   11   61 o   53.431   1.2891   28.550   0.9893   28.588   1.9211   28.509   2.0399   53.468   1.7673   53.394   1.8772 0.7413483E-01 2.578219 
1 1 1    2   11   62 o   24.874   1.8079   6.1751   0.6654   5.9811   1.2477   6.3970   1.4259   24.456   2.4302   25.292   2.6772 -0.8360081 3.615703 
1 1 1    2   11   63 o   62.321   2.6794   38.765   2.4172   37.758   4.4957   39.936   5.2285   61.447   3.5553   63.195   4.0096 -1.747822 5.358804 
1 1 1    2   11   64 o   24.388   6.3893   6.0962   2.5511   8.3081   5.2186   3.9808   4.9908   28.824   7.9548   19.952   10.001 8.871946 12.77866 
1 1 1    2   11   65 f   58.403   4.2695   34.102   3.6491   34.173   8.1695   34.044   6.5950   58.458   6.6134   58.348   5.4015 0.1102104 8.538905 
1 1 1    2   12    0 o   27.523   1.2833   7.5753   0.7229   7.5753   0.7229   7.5753   0.7229   27.523   1.2833   27.523   1.2833 -0.000000 0.000000 
1 1 1    2   12    1 o  189.401   1.2877  358.716   3.4657  361.042   6.9713  356.417   6.8921  190.011   1.8257  188.790   1.8166 1.220810 2.575475 
1 1 1    2   12    2 o  108.505   0.8200  117.736   1.2650  118.601   2.5251  116.868   2.5350  108.904   1.1532  108.106   1.1662 0.7985458 1.640092 
1 1 1    2   12    3 f  168.375   1.2020  283.502   2.8766  283.040   5.7632  283.961   5.7434  168.238   1.7042  168.512   1.6956 -0.2734833 2.404032 
1 1 1    2   12    4 o   73.402   0.8042   53.840   0.8339   53.394   1.5448   54.364   1.8121   73.071   1.0495   73.732   1.2188 -0.6610489 1.608387 
1 1 1    2   12    5 o  275.723   1.8288  760.222   7.1642  763.456   14.398  757.019   14.259  276.307   2.5933  275.140   2.5792 1.167236 3.657528 
1 1 1    2   12    6 f  209.507   1.4162  438.920   4.2157  437.102   8.3675  440.766   8.4963  209.070   1.9916  209.944   2.0138 -0.8744049 2.832321 
1 1 1    2   12    7 o  217.347   1.4748  472.343   4.5543  466.978   8.9914  477.850   9.2290  216.097   2.0705  218.598   2.1009 -2.501266 2.949673 
1 1 1    2   12    8 o  114.966   0.8784  132.169   1.4358  131.682   2.8519  132.663   2.8915  114.753   1.2360  115.179   1.2485 -0.4263611 1.756773 
1 1 1    2   12    9 o  119.229   0.8662  142.152   1.4680  140.792   2.9212  143.525   2.9509  118.656   1.2246  119.802   1.2253 -1.146141 1.732377 
1 1 1    2   12   10 o   45.321   0.6501   20.543   0.4209   20.112   0.8417   20.973   0.8417   44.846   0.9288   45.797   0.9099 -0.9504433 1.300252 
1 1 1    2   12   11 o  144.556   1.0362  208.963   2.1290  210.010   4.2679  207.921   4.2481  144.917   1.4651  144.195   1.4656 0.7227020 2.072348 
1 1 1    2   12   12 f  182.654   1.2719  333.317   3.2906  327.275   6.2484  340.039   6.9515  180.907   1.7188  184.401   1.8753 -3.494080 2.543854 
1 1 1    2   12   13 o  185.476   1.4137  343.992   3.7278  346.624   7.5357  341.415   7.3773  186.178   2.0129  184.774   1.9856 1.404129 2.827462 
1 1 1    2   12   14 f  142.154   1.2785  202.020   2.5791  200.821   4.9314  203.336   5.4067  141.711   1.7294  142.596   1.8834 -0.8846741 2.556935 
1 1 1    2   12   15 o   83.353   0.7782   69.474   0.9233   70.287   1.8617   68.673   1.8319   83.838   1.1030   82.869   1.0980 0.9682236 1.556392 
1 1 1    2   12   16 o  104.919   0.7933  110.078   1.1833  110.600   2.3766  109.560   2.3568  105.166   1.1239  104.671   1.1198 0.4954987 1.586549 
1 1 1    2   12   17 o  213.309   1.5545  454.956   4.7127  450.262   9.2984  459.779   9.5558  212.194   2.1798  214.424   2.2168 -2.230606 3.108975 
1 1 1    2   12   18 o  204.710   1.6470  419.052   4.7951  416.238   9.5459  421.892   9.6350  204.019   2.3262  205.400   2.3322 -1.381058 3.293988 
1 1 1    2   12   19 o  125.316   1.0678  157.043   1.9037  157.102   3.7827  156.983   3.8322  125.340   1.5000  125.293   1.5201 0.4740906E-01 2.135576 
1 1 1    2   12   20 o  139.861   1.2373  195.338   2.4590  205.148   5.1294  186.304   4.7234  143.230   1.7796  136.493   1.7195 6.736755 2.474556 
1 1 1    2   12   21 o  206.504   1.6303  426.418   4.7876  421.120   9.5063  431.794   9.6449  205.212   2.3033  207.797   2.3079 -2.584641 3.260640 
1 1 1    2   12   22 o  146.044   1.1835  213.289   2.4583  212.486   4.9215  214.090   4.9116  145.769   1.6785  146.318   1.6689 -0.5492249 2.366929 
1 1 1    2   12   23 o   54.481   0.7195   29.682   0.5595   29.371   1.1190   29.994   1.1190   54.195   1.0227   54.767   1.0122 -0.5725403 1.438934 
1 1 1    2   12   24 o   33.449   1.0097   11.191   0.4877   10.942   0.9803   11.437   0.9704   33.079   1.4500   33.819   1.4055 -0.7401123 2.019441 
1 1 1    2   12   25 o  122.889   1.0788  151.017   1.8864  151.160   3.7629  150.873   3.7827  122.947   1.5209  122.830   1.5303 0.1168442 2.157514 
1 1 1    2   12   26 f   57.909   1.1890   33.536   0.9877   33.737   1.9607   33.331   1.9904   58.084   1.6640   57.733   1.6988 0.3505516 2.377942 
1 1 1    2   12   27 o  129.944   1.3732  168.845   2.5422  170.084   5.1294  167.628   5.0403  130.416   1.9520  129.471   1.9321 0.9449463 2.746473 
1 1 1    2   12   28 o   96.114   1.0088   92.380   1.3813   92.330   2.7826   92.429   2.7430   96.089   1.4372   96.140   1.4161 -0.5152130E-01 2.017638 
1 1 1    2   12   29 o   53.380   1.3409   28.493   1.0290   28.469   2.0003   28.519   2.1191   53.357   1.8426   53.403   1.9485 -0.4637909E-01 2.681797 
1 1 1    2   12   30 o   86.646   1.3014   75.068   1.6114   76.239   3.2579   73.921   3.1886   87.315   1.8461   85.978   1.8347 1.337143 2.602742 
1 1 1    2   12   31 o   53.920   1.0567   29.073   0.8169   29.242   1.6339   28.905   1.6339   54.076   1.4902   53.763   1.4986 0.3122063 2.113446 
1 1 1    2   12   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12   34 o  132.850   1.1915  176.491   2.2528  176.273   4.5155  176.708   4.4957  132.768   1.6898  132.932   1.6804 -0.1639862 2.383050 
1 1 1    2   12   35 o   90.216   1.0220   81.340   1.3135   79.001   2.5548   83.814   2.7034   88.883   1.4258   91.550   1.4647 -2.667244 2.044058 
1 1 1    2   12   36 o  128.008   1.1726  163.861   2.1364  163.647   4.2976  164.073   4.2481  127.925   1.6689  128.091   1.6477 -0.1663208 2.345183 
1 1 1    2   12   37 o   63.834   0.9363   40.734   0.8537   41.719   1.7428   39.788   1.6735   64.590   1.3353   63.078   1.3129 1.512493 1.872641 
1 1 1    2   12   38 o  115.578   1.1713  133.598   1.9219  133.267   4.0303  133.900   3.6738  115.441   1.7326  115.715   1.5767 -0.2741623 2.342612 
1 1 1    2   12   39 o   84.796   1.0854   71.958   1.3039   71.129   2.7925   72.684   2.4459   84.338   1.6396   85.255   1.4226 -0.9167175 2.170721 
1 1 1    2   12   40 o   86.597   1.1305   75.065   1.3895   73.733   2.9410   76.258   2.6340   85.868   1.6958   87.326   1.4954 -1.457970 2.260918 
1 1 1    2   12   41 o  108.718   1.0877  118.267   1.6765  116.898   3.5352  119.502   3.1886  108.119   1.6227  109.317   1.4488 -1.197746 2.175334 
1 1 1    2   12   42 f  160.181   1.3698  256.581   3.1217  255.759   6.2385  257.403   6.2484  159.925   1.9387  160.438   1.9356 -0.5131073 2.739564 
1 1 1    2   12   43 o   88.634   0.9643   78.554   1.2178   79.100   2.4657   78.021   2.4063   88.938   1.3755   88.330   1.3518 0.6088867 1.928572 
1 1 1    2   12   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12   46 o  103.577   1.1237  107.282   1.6586  107.570   3.3272  106.995   3.3074  103.716   1.5918  103.439   1.5866 0.2772522 2.247433 
1 1 1    2   12   47 o   46.979   0.9985   22.069   0.6733   22.508   1.3566   21.637   1.3368   47.443   1.4088   46.515   1.4154 0.9274483 1.997068 
1 1 1    2   12   48 o  135.763   1.2567  184.306   2.4283  183.214   4.8027  185.423   4.9116  135.357   1.7626  136.170   1.7917 -0.8132629 2.513349 
1 1 1    2   12   49 o   57.518   1.0281   33.044   0.8443   32.232   1.6042   33.945   1.7824   56.774   1.3956   58.263   1.5101 -1.489197 2.056251 
1 1 1    2   12   50 o  142.770   1.3060  203.839   2.6538  205.188   5.2978  202.484   5.3176  143.244   1.8374  142.297   1.8564 0.9467621 2.611953 
1 1 1    2   12   51 o   14.675   2.2111   2.1546   0.5074   2.2082   1.0001   2.0993   1.0299   14.860   3.0518   14.489   3.2004 0.3711395 4.422257 
1 1 1    2   12   52 o   82.758   1.0399   68.485   1.2277   68.049   2.4261   68.931   2.4855   82.492   1.4576   83.024   1.4836 -0.5324631 2.079835 
1 1 1    2   12   53 o  108.917   1.1676  118.627   1.8121  119.413   3.6441  117.849   3.6045  109.276   1.6548  108.558   1.6477 0.7182465 2.335224 
1 1 1    2   12   54 o   45.943   1.0723   21.112   0.7080   21.686   1.4160   20.538   1.4160   46.569   1.4963   45.318   1.5363 1.250103 2.144582 
1 1 1    2   12   55 o   18.954   2.2257   3.5163   0.6319   2.9509   1.0893   4.2976   1.5052   17.178   2.9220   20.731   3.3583 -3.552526 4.451497 
1 1 1    2   12   56 o   76.023   1.2101   57.467   1.2905   54.998   2.2875   60.662   2.9608   74.161   1.5265   77.886   1.8781 -3.725288 2.420230 
1 1 1    2   12   57 o   37.676   1.6832   14.151   0.8345   14.032   1.3170   14.358   2.2776   37.459   1.7185   37.893   2.8947 -0.4336739 3.366405 
1 1 1    2   12   58 o   47.336   1.0558   22.394   0.7171   21.964   1.3863   22.855   1.4854   46.865   1.4564   47.807   1.5291 -0.9413719 2.111686 
1 1 1    2   12   59 o   95.873   1.2506   91.941   1.7105   93.588   3.3866   90.260   3.4559   96.741   1.7348   95.005   1.8017 1.735214 2.501153 
1 1 1    2   12   60 o   45.919   1.2275   21.090   0.8120   20.696   1.6339   21.478   1.6141   45.493   1.7617   46.345   1.7099 -0.8518181 2.455008 
1 1 1    2   12   61 o   45.504   1.2241   20.708   0.8010   20.637   1.6636   20.775   1.5448   45.428   1.7956   45.580   1.6642 -0.1523323 2.448187 
1 1 1    2   12   62 o   31.993   1.6187   10.291   0.7479   9.6548   1.6240   10.833   1.3863   31.072   2.5117   32.914   2.0426 -1.841627 3.237458 
1 1 1    2   12   63 o   7.1454   5.7261   0.5956   0.8470   1.0893   1.7824   0.1485   1.6141   10.437   6.5093   3.8540   9.4224 6.582746 11.45216 
1 1 1    2   13    0 o   44.111   0.9879   19.458   0.8813   19.458   0.8813   19.458   0.8813   44.111   0.9879   44.111   0.9879 -0.000000 0.000000 
1 1 1    2   13    1 o   15.410   1.4693   2.3864   0.3390   1.9409   0.6635   2.8519   0.6932   13.932   2.2064   16.888   1.9408 -2.956031 2.938532 
1 1 1    2   13    2 o  138.953   0.9940  193.060   1.9628  191.512   3.8718  194.652   3.9808  138.388   1.3919  139.518   1.4194 -1.129532 1.987988 
1 1 1    2   13    3 o  193.405   1.4361  374.053   3.9486  376.648   7.9120  371.469   7.8823  194.074   2.0278  192.735   2.0341 1.338882 2.872221 
1 1 1    2   13    4 o  233.225   1.6557  543.926   5.4882  547.039   11.041  540.849   10.912  233.889   2.3486  232.562   2.3344 1.326828 3.311385 
1 1 1    2   13    5 o  114.692   0.9242  131.535   1.5075  132.544   3.0400  130.543   2.9905  115.128   1.3128  114.256   1.3013 0.8720245 1.848463 
1 1 1    2   13    6 o  195.354   1.3536  381.615   3.7576  379.619   7.4466  383.649   7.5852  194.838   1.9017  195.870   1.9268 -1.031540 2.707227 
1 1 1    2   13    7 o   23.346   0.9706   5.4570   0.3288   5.2978   0.6833   5.6048   0.6338   23.017   1.4393   23.674   1.3026 -0.6574554 1.941230 
1 1 1    2   13    8 o  130.217   1.0639  169.564   1.9706  169.608   3.9313  169.519   3.9511  130.234   1.5007  130.200   1.5086 0.3421021E-01 2.127855 
1 1 1    2   13    9 o  169.788   1.3411  288.265   3.2378  290.358   6.5356  286.209   6.4168  170.399   1.9071  169.177   1.8859 1.221848 2.682103 
1 1 1    2   13   10 o   93.496   1.2866   87.120   1.7084   92.330   3.6936   82.636   3.1787   96.089   1.9031   90.904   1.7319 5.184402 2.573183 
1 1 1    2   13   11 o   90.198   0.8885   81.346   1.1410   82.131   2.3172   80.586   2.2478   90.626   1.2695   89.770   1.2434 0.8563309 1.777004 
1 1 1    2   13   12 o  184.600   1.4530  340.361   3.7922  347.248   8.1398  334.355   7.1000  186.346   2.1714  182.854   1.9313 3.492126 2.905978 
1 1 1    2   13   13 f   48.581   0.9317   23.605   0.6486   24.003   1.2873   23.201   1.3071   48.993   1.2966   48.168   1.3382 0.8255310 1.863356 
1 1 1    2   13   14 o  267.073   2.1299  713.031   8.0627  708.111   15.359  718.469   16.973  266.103   2.8704  268.043   3.1476 -1.939178 4.259827 
1 1 1    2   13   15 o  119.303   1.1045  142.130   1.8655  145.645   4.0006  139.059   3.4955  120.683   1.6462  117.924   1.4729 2.759811 2.208985 
1 1 1    2   13   16 o  113.573   1.1502  128.953   1.8551  128.216   3.5451  129.761   3.8916  113.233   1.5547  113.913   1.6956 -0.6800842 2.300441 
1 1 1    2   13   17 o   98.661   0.9919   97.335   1.3937   97.994   2.8123   96.687   2.7628   98.992   1.4104   98.330   1.3950 0.6624298 1.983726 
1 1 1    2   13   18 o   39.000   1.1606   15.210   0.6535   15.240   1.3170   15.180   1.2972   39.038   1.6519   38.962   1.6306 0.7616806E-01 2.321114 
1 1 1    2   13   19 o   70.897   0.7210   50.270   0.7275   49.977   1.4854   50.552   1.4259   70.695   1.0429   71.100   0.9958 -0.4050446 1.441933 
1 1 1    2   13   20 o   49.504   1.0762   24.634   0.7586   26.568   1.4557   22.528   1.5844   51.544   1.3932   47.464   1.6407 4.080662 2.152421 
1 1 1    2   13   21 o   31.093   0.9163   9.6746   0.4109   9.1696   0.8219   10.180   0.8219   30.281   1.3280   31.906   1.2630 -1.624207 1.832692 
1 1 1    2   13   22 o  145.763   1.2312  212.499   2.5517  214.149   5.0205  210.792   5.1889  146.338   1.7054  145.187   1.7761 1.151505 2.462325 
1 1 1    2   13   23 o  122.186   1.1854  149.298   2.0621  152.170   4.1392  146.447   4.1095  123.357   1.6665  121.015   1.6862 2.342155 2.370725 
1 1 1    2   13   24 o  119.277   0.9777  142.272   1.6586  144.189   3.3272  140.367   3.3074  120.079   1.3775  118.476   1.3877 1.602287 1.955310 
1 1 1    2   13   25 o  161.818   1.4181  261.842   3.2652  264.107   6.5653  259.601   6.4960  162.514   2.0075  161.122   2.0034 1.392181 2.836156 
1 1 1    2   13   26 o   87.677   1.0238   76.872   1.2799   76.575   2.5548   77.169   2.5647   87.507   1.4478   87.846   1.4478 -0.3388290 2.047533 
1 1 1    2   13   27 o   52.440   1.4884   27.528   1.1238   25.231   2.2280   29.866   2.2677   50.231   2.1709   54.649   2.0368 -4.418682 2.976777 
1 1 1    2   13   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13   30 o   91.523   2.0997   83.639   2.7259   82.447   4.9611   85.091   6.0504   90.801   2.6920   92.245   3.2232 -1.444420 4.199486 
1 1 1    2   13   31 o   0.0000   6.1544  -0.6303   0.3775  -0.0990   0.7130  -1.2279   0.8021   0.0000   8.4438   0.0000   8.9560 0.000000 12.30881 
1 1 1    2   13   32 o   91.747   1.2572   83.691   1.6275   89.587   3.6441   78.932   2.9410   94.650   1.9058   88.844   1.6400 5.806717 2.514336 
1 1 1    2   13   33 o   35.937   1.7621   12.949   0.9219   13.576   1.7725   12.269   1.9211   36.846   2.3316   35.027   2.6426 1.818645 3.524106 
1 1 1    2   13   34 o   93.329   1.2983   87.084   1.7300   85.359   3.4064   88.864   3.5154   92.390   1.8255   94.268   1.8465 -1.878014 2.596501 
1 1 1    2   13   35 o  187.576   1.5412  351.850   4.1114  352.050   8.1299  351.644   8.3180  187.630   2.1541  187.522   2.2049 0.1082306 3.082500 
1 1 1    2   13   36 o  158.329   1.4053  250.678   3.1662  250.957   6.3573  250.402   6.3078  158.416   1.9940  158.241   1.9807 0.1751251 2.810551 
1 1 1    2   13   37 o  161.761   1.3780  261.659   3.1708  262.275   6.4168  261.057   6.2682  161.949   1.9691  161.573   1.9282 0.3764801 2.756016 
1 1 1    2   13   38 o  142.952   1.5338  203.630   3.0881  212.436   6.8624  196.424   5.6147  145.752   2.3354  140.151   1.9890 5.600555 3.067591 
1 1 1    2   13   39 o   57.013   0.9350   32.507   0.7624   32.351   1.5448   32.658   1.5052   56.878   1.3421   57.147   1.3021 -0.2692108 1.869960 
1 1 1    2   13   40 o   58.582   1.0541   34.282   0.8807   33.648   1.6636   34.995   1.8716   58.007   1.4167   59.157   1.5613 -1.149441 2.108191 
1 1 1    2   13   41 o   93.993   3.7746   88.061   5.1186   84.576   9.4271   92.201   11.200   91.965   4.9900   96.021   5.6647 -4.056053 7.549105 
1 1 1    2   13   42 o  149.244   3.2658  219.324   6.7615  201.197   11.467  245.372   16.478  141.844   3.9861  156.643   5.1741 -14.79948 6.531515 
1 1 1    2   13   43 o  113.861   1.2025  129.643   1.9507  129.603   3.9313  129.682   3.8718  113.843   1.7137  113.878   1.6875 -0.3478241E-01 2.405086 
1 1 1    2   13   44 o   91.520   1.0455   83.756   1.3639   83.368   2.7034   84.151   2.7529   91.306   1.4686   91.734   1.4884 -0.4273834 2.090935 
1 1 1    2   13   45 o   17.018   1.8440   2.8962   0.4778   2.8420   0.9506   2.9509   0.9605   16.858   2.6165   17.178   2.5992 -0.3200283 3.688009 
1 1 1    2   13   46 o  103.154   1.1551  106.414   1.6982  107.530   3.3866  105.292   3.4064  103.697   1.6203  102.612   1.6466 1.084755 2.310145 
1 1 1    2   13   47 o   59.913   0.9452   35.900   0.8092   35.728   1.6537   36.065   1.5844   59.773   1.3677   60.054   1.3050 -0.2809792 1.890359 
1 1 1    2   13   48 o  126.795   1.2329  160.778   2.2251  160.280   4.5155  161.261   4.3868  126.602   1.7710  126.988   1.7156 -0.3865891 2.465708 
1 1 1    2   13   49 o  123.085   1.3256  150.968   2.3007  145.377   4.1986  157.745   5.0898  120.573   1.7287  125.597   2.0102 -5.024231 2.651282 
1 1 1    2   13   50 o   76.194   1.1319   57.646   1.2020   54.988   2.0993   61.207   2.8123   74.154   1.4023   78.235   1.7772 -4.080818 2.263752 
1 1 1    2   13   51 o   98.705   1.2388   96.895   1.7214   92.003   3.0995  103.005   3.8718   95.918   1.6023  101.491   1.8899 -5.572968 2.477695 
1 1 1    2   13   52 o   32.513   1.3492   10.548   0.6373   9.6846   1.2180   11.497   1.3368   31.120   1.8990   33.907   1.9171 -2.786760 2.698434 
1 1 1    2   13   53 o   32.602   1.2494   10.623   0.5912   10.863   1.2180   10.398   1.1487   32.959   1.7987   32.245   1.7345 0.7137756 2.498746 
1 1 1    2   13   54 o   74.552   1.1475   55.582   1.2229   56.275   2.4459   54.889   2.4459   75.017   1.6129   74.087   1.6327 0.9297791 2.295019 
1 1 1    2   13   55 o   89.269   1.0926   79.691   1.3913   79.190   2.7925   80.190   2.7727   88.989   1.5554   89.549   1.5350 -0.5601807 2.185290 
1 1 1    2   13   56 o   91.344   1.1116   83.440   1.4480   83.646   2.8618   83.230   2.9311   91.458   1.5514   91.230   1.5925 0.2276611 2.223276 
1 1 1    2   13   57 o   70.581   1.0577   49.804   1.0665   50.532   2.1785   49.106   2.0894   71.086   1.5162   70.076   1.4753 1.010147 2.115469 
1 1 1    2   13   58 o   68.366   1.2020   46.759   1.1757   47.710   2.3172   45.779   2.3865   69.072   1.6575   67.660   1.7412 1.412224 2.403929 
1 1 1    2   13   59 o   87.603   1.2210   76.736   1.5268   76.377   2.9905   77.110   3.1193   87.394   1.6945   87.812   1.7585 -0.4182434 2.442060 
1 1 1    2   13   60 o   57.051   1.3520   32.547   1.1090   32.985   2.2280   32.113   2.2082   57.432   1.9080   56.669   1.9160 0.7637215 2.703977 
1 1 1    2   13   61 o   34.514   2.1155   12.011   1.0544   11.071   2.3370   12.784   1.9211   33.273   3.3438   35.755   2.5925 -2.481781 4.231056 
1 1 1    2   14    0 o  124.173   1.2813  154.190   3.1985  154.190   3.1985  154.190   3.1985  124.173   1.2813  124.173   1.2813 -0.000000 0.000000 
1 1 1    2   14    1 o   34.406   0.8107   11.836   0.4010   12.012   0.8120   11.665   0.7922   34.658   1.1523   34.154   1.1407 0.5036697 1.621401 
1 1 1    2   14    2 f   16.438   1.4057   2.7000   0.3463   2.5845   0.6734   2.8222   0.7130   16.076   1.9732   16.799   2.0027 -0.7228947 2.811406 
1 1 1    2   14    3 o   98.691   0.8586   97.395   1.2054   97.073   2.3766   97.727   2.4459   98.526   1.1988   98.857   1.2294 -0.3311081 1.717147 
1 1 1    2   14    4 o   26.071   1.4726   6.7993   0.5644   6.9515   1.1190   6.6445   1.1388   26.366   2.0429   25.777   2.1216 0.5887222 2.945254 
1 1 1    2   14    5 o  144.368   1.3838  208.394   2.8438  210.594   5.7731  206.257   5.6048  145.119   1.9756  143.617   1.9382 1.502167 2.767645 
1 1 1    2   14    6 o  137.072   1.0357  187.942   2.0174  191.463   3.9907  184.343   4.0798  138.370   1.4346  135.773   1.4942 2.597122 2.071402 
1 1 1    2   14    7 o  160.675   1.2612  258.098   2.8802  254.719   5.6345  261.631   5.8919  159.599   1.7555  161.750   1.8112 -2.150879 2.522345 
1 1 1    2   14    8 o  163.247   1.5993  266.640   3.7086  262.859   7.6942  270.157   7.1594  162.129   2.3557  164.365   2.1637 -2.235291 3.198587 
1 1 1    2   14    9 f  116.296   1.1335  135.273   1.8762  136.831   3.7035  133.673   3.8025  116.975   1.5725  115.617   1.6329 1.358116 2.266950 
1 1 1    2   14   10 o   81.367   0.7928   66.209   0.9184   66.940   1.8319   65.475   1.8418   81.817   1.1120   80.916   1.1302 0.9005890 1.585531 
1 1 1    2   14   11 o  117.730   1.2839  138.624   2.1536  140.208   4.2679  137.010   4.3472  118.410   1.7887  117.051   1.8424 1.358398 2.567878 
1 1 1    2   14   12 o   49.726   0.8178   24.727   0.5818   24.776   1.1586   24.677   1.1685   49.775   1.1505   49.676   1.1625 0.9957123E-01 1.635576 
1 1 1    2   14   13 o  201.213   1.6399  404.741   4.6920  414.277   9.5657  395.561   9.2092  203.538   2.3365  198.887   2.3019 4.650696 3.279880 
1 1 1    2   14   14 o   57.682   1.1700   33.275   0.9678   33.074   1.9607   33.470   1.9112   57.510   1.6801   57.853   1.6288 -0.3433495 2.340026 
1 1 1    2   14   15 o   68.372   1.1537   46.740   1.1287   47.442   2.2875   46.056   2.2280   68.878   1.6410   67.865   1.6221 1.013824 2.307399 
1 1 1    2   14   16 o   62.454   0.8278   39.010   0.7374   38.798   1.5052   39.214   1.4458   62.288   1.1967   62.621   1.1439 -0.3329659 1.655520 
1 1 1    2   14   17 f  214.164   2.0678  458.607   6.3039  462.729   12.804  454.609   12.418  215.111   2.9558  213.216   2.8924 1.895737 4.135507 
1 1 1    2   14   18 o   48.613   0.9764   23.630   0.6807   23.469   1.3467   23.795   1.3764   48.444   1.3706   48.781   1.3910 -0.3361053 1.952792 
1 1 1    2   14   19 o   50.550   0.8075   25.562   0.5780   25.439   1.2576   25.667   1.0695   50.437   1.2317   50.663   1.0447 -0.2252808 1.615051 
1 1 1    2   14   20 o   46.189   0.9238   21.338   0.6107   21.251   1.2675   21.419   1.1784   46.098   1.3549   46.281   1.2560 -0.1822281 1.847523 
1 1 1    2   14   21 o   86.805   0.9880   75.316   1.2150   75.892   2.6043   74.813   2.2776   87.116   1.4821   86.494   1.3067 0.6217194 1.975920 
1 1 1    2   14   22 o   80.884   0.9493   64.500   1.0567   71.436   2.5746   59.672   1.7923   84.520   1.5096   77.248   1.1515 7.272209 1.898674 
1 1 1    2   14   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14   26 o  150.723   1.3411  227.172   2.8766  229.855   5.7731  224.507   5.7335  151.610   1.8921  149.836   1.9012 1.773895 2.682296 
1 1 1    2   14   27 o  113.693   1.0175  129.260   1.6463  129.850   3.2975  128.672   3.2876  113.952   1.4378  113.434   1.4400 0.5182343 2.034913 
1 1 1    2   14   28 o  104.707   0.9866  109.643   1.4705  110.758   2.9311  108.521   2.9509  105.242   1.3835  104.173   1.4069 1.068665 1.973123 
1 1 1    2   14   29 o   48.773   1.1166   23.797   0.7822   24.301   1.5448   23.281   1.5844   49.296   1.5427   48.250   1.6148 1.045609 2.233301 
1 1 1    2   14   30 o  160.075   1.4064  256.245   3.2032  256.779   6.3474  255.700   6.4663  160.243   1.9685  159.906   2.0093 0.3371429 2.812838 
1 1 1    2   14   31 f  180.154   1.4723  324.548   3.7727  326.175   7.5852  322.937   7.5060  180.603   2.0879  179.704   2.0764 0.8986969 2.944647 
1 1 1    2   14   32 o   10.397   3.2632   1.1296   0.5668   0.6932   1.1487   1.5547   1.1190   8.3257   5.2458   12.469   3.8826 -4.142998 6.526342 
1 1 1    2   14   33 o  106.393   1.0603  113.194   1.6067  113.492   3.2183  112.897   3.2084  106.532   1.4999  106.253   1.4992 0.2792282 2.120696 
1 1 1    2   14   34 f   56.943   1.0350   32.423   0.8441   32.153   1.6735   32.698   1.7032   56.704   1.4569   57.182   1.4704 -0.4782257 2.069957 
1 1 1    2   14   35 o  118.028   1.1270  139.301   1.8938  140.297   3.8124  138.317   3.7629  118.447   1.5985  117.608   1.5890 0.8389893 2.253971 
1 1 1    2   14   36 o   85.971   0.9957   73.906   1.2203   73.327   2.4162   74.496   2.4657   85.631   1.3994   86.311   1.4168 -0.6795807 1.991340 
1 1 1    2   14   37 o   64.252   1.0850   41.281   0.9975   41.442   2.0201   41.125   1.9706   64.375   1.5503   64.129   1.5185 0.2465897 2.170074 
1 1 1    2   14   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14   39 o  129.781   3.3052  167.628   6.0536  161.686   10.734  175.312   13.883  127.156   4.1531  132.406   5.1428 -5.249512 6.610313 
1 1 1    2   14   40 o   96.743   1.1681   93.597   1.6114   93.182   3.2579   94.004   3.1886   96.531   1.6730   96.955   1.6306 -0.4247818 2.336212 
1 1 1    2   14   41 o  172.411   1.4775  297.253   3.6242  297.795   7.2783  296.716   7.2189  172.567   2.0961  172.254   2.0828 0.3130188 2.954945 
1 1 1    2   14   42 o   93.744   1.0707   87.876   1.4307   88.131   2.8915   87.626   2.8321   93.878   1.5276   93.609   1.5007 0.2693634 2.141410 
1 1 1    2   14   43 o   40.166   1.3775   15.943   0.7781   14.834   1.3368   17.488   1.8617   38.515   1.6980   41.818   2.1696 -3.303558 2.755092 
1 1 1    2   14   44 f  136.997   1.3930  187.610   2.7084  186.244   5.1493  189.126   5.7137  136.471   1.8737  137.523   2.0619 -1.051697 2.786072 
1 1 1    2   14   45 o   95.890   1.2161   91.902   1.6462   91.409   3.0301   92.488   3.6045   95.608   1.5717   96.171   1.8561 -0.5628204 2.432166 
1 1 1    2   14   46 o   44.790   1.1101   20.061   0.7154   19.805   1.4259   20.320   1.4358   44.503   1.5742   45.077   1.5655 -0.5748215 2.220122 
1 1 1    2   14   47 o   31.494   1.2803   9.9083   0.5859   10.289   1.2180   9.5558   1.1289   32.076   1.8455   30.912   1.7750 1.163353 2.560557 
1 1 1    2   14   48 o   28.074   1.6530   7.9072   0.6793   8.3081   1.2972   7.4664   1.4259   28.824   2.1687   27.325   2.4953 1.499067 3.306015 
1 1 1    2   14   49 o   32.045   1.2084   10.269   0.5614   10.269   1.0893   10.269   1.1586   32.045   1.6568   32.045   1.7594 0.000000 2.416711 
1 1 1    2   14   50 o   39.657   1.1927   15.707   0.6824   16.656   1.4160   14.824   1.3170   40.812   1.6995   38.502   1.6739 2.309757 2.385434 
1 1 1    2   14   51 o   27.974   1.4147   7.8077   0.5759   7.5654   1.0695   8.0903   1.2477   27.505   1.8799   28.443   2.1147 -0.9380493 2.829453 
1 1 1    2   14   52 o   56.126   1.0535   31.521   0.8465   32.520   1.6735   30.499   1.7131   57.026   1.4489   55.226   1.5298 1.799599 2.107053 
1 1 1    2   14   53 o   52.751   1.1182   27.819   0.8464   29.064   1.7230   26.618   1.6636   53.911   1.5750   51.592   1.5878 2.318317 2.236491 
1 1 1    2   14   54 o   36.731   1.2625   13.491   0.6688   13.467   1.2675   13.517   1.4160   36.698   1.6881   36.765   1.8778 -0.6739426E-01 2.525084 
1 1 1    2   14   55 o   57.367   1.0305   32.886   0.8456   32.064   1.6339   33.767   1.7527   56.625   1.4248   58.110   1.4890 -1.484482 2.060904 
1 1 1    2   14   56 o   99.349   1.2245   98.702   1.7354   98.559   3.4559   98.846   3.4856   99.277   1.7256   99.421   1.7378 -0.1445236 2.448970 
1 1 1    2   14   57 o   92.921   1.2319   86.341   1.6337   86.131   3.2282   86.557   3.3074   92.807   1.7232   93.036   1.7608 -0.2291260 2.463718 
1 1 1    2   14   58 o   49.636   1.5025   24.640   1.0764   24.489   2.1983   24.786   2.1092   49.486   2.1734   49.785   2.0751 -0.2992554 3.004951 
1 1 1    2   14   59 o   39.355   1.5209   15.663   0.8408   14.299   1.9211   16.725   1.4953   37.814   2.4601   40.896   1.7890 -3.082294 3.041816 
1 1 1    2   15    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15    1 o  160.300   1.5941  256.961   3.6391  258.067   7.2882  255.858   7.2684  160.645   2.2526  159.956   2.2561 0.6887817 3.188136 
1 1 1    2   15    2 o  105.098   0.8397  110.457   1.2551  110.937   2.5053  109.976   2.5152  105.326   1.1827  104.869   1.1924 0.4569702 1.679461 
1 1 1    2   15    3 o   60.635   0.7584   36.766   0.6560   36.292   1.3071   37.243   1.3170   60.243   1.0753   61.027   1.0697 -0.7838936 1.516710 
1 1 1    2   15    4 o  163.502   1.6847  267.334   3.9238  268.533   7.8229  266.127   7.8724  163.870   2.3698  163.134   2.3953 0.7358551 3.369462 
1 1 1    2   15    5 o  126.265   1.3867  159.429   2.4954  159.310   4.9908  159.548   4.9908  126.218   1.9618  126.312   1.9604 -0.9410858E-01 2.773406 
1 1 1    2   15    6 o  130.710   1.2359  170.852   2.2997  170.995   4.5650  170.708   4.6343  130.765   1.7340  130.655   1.7616 0.1098480 2.471857 
1 1 1    2   15    7 o   81.206   0.9812   65.961   1.1290   65.702   2.4162   66.188   2.1191   81.057   1.4770   81.356   1.2921 -0.2987518 1.962394 
1 1 1    2   15    8 o  106.727   1.1494  113.894   1.7394  114.135   3.6936  113.680   3.2876  106.834   1.7149  106.621   1.5307 0.2134018 2.298703 
1 1 1    2   15    9 o  109.355   1.0130  119.584   1.5769  120.077   3.1688  119.096   3.1391  109.579   1.4365  109.131   1.4289 0.4482346 2.026090 
1 1 1    2   15   10 o   58.348   1.1645   33.946   0.9488   34.787   2.2082   33.312   1.6636   58.981   1.8432   57.716   1.4236 1.264351 2.328974 
1 1 1    2   15   11 o   31.653   2.2818   10.574   0.9803   7.7140   2.3469   12.626   1.6834   27.774   3.9448   35.532   2.2947 -7.758430 4.563681 
1 1 1    2   15   12 o   33.797   1.6160   11.960   0.7401   8.8924   1.7230   14.269   1.2972   29.820   2.7612   37.775   1.6797 -7.954756 3.231955 
1 1 1    2   15   13 o  135.067   1.2994  182.452   2.4812  182.135   5.3275  182.729   4.6442  134.957   1.9595  135.177   1.7070 -0.2199402 2.598813 
1 1 1    2   15   14 o   20.496   2.2082   4.6790   0.6060   2.0003   1.2477   7.2090   1.1784   14.143   3.8790   26.849   2.1114 -12.70634 4.416440 
1 1 1    2   15   15 o  116.361   1.4532  135.118   2.3838  132.346   4.3472  138.485   5.2780  115.042   1.8741  117.680   2.2216 -2.638130 2.906477 
1 1 1    2   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15   20 o   62.833   0.8964   39.480   0.8046   39.837   1.6141   39.124   1.6042   63.117   1.2660   62.549   1.2695 0.5673523 1.792809 
1 1 1    2   15   21 o   31.909   1.3791   10.175   0.6407   10.912   1.3170   9.4766   1.2477   33.034   1.9367   30.784   1.9639 2.249908 2.758177 
1 1 1    2   15   22 o   76.848   0.9194   59.046   1.0071   58.523   1.9706   59.593   2.0597   76.500   1.2773   77.196   1.3227 -0.6958237 1.838775 
1 1 1    2   15   23 o  101.330   0.9747  102.680   1.4060  102.886   2.7826  102.470   2.8420  101.433   1.3625  101.228   1.3942 0.2052231 1.949373 
1 1 1    2   15   24 o  169.142   1.4021  286.101   3.3686  286.447   6.5356  285.734   6.9515  169.247   1.9199  169.037   2.0439 0.2107544 2.804158 
1 1 1    2   15   25 o  120.668   1.1413  145.588   1.9604  143.080   3.8718  148.160   3.9709  119.616   1.6076  121.721   1.6204 -2.104912 2.282553 
1 1 1    2   15   26 o  154.936   1.2013  240.041   2.6459  240.965   5.3671  239.143   5.2186  155.230   1.7192  154.643   1.6782 0.5879822 2.402519 
1 1 1    2   15   27 o   64.845   0.9644   42.038   0.8934   41.412   1.7527   42.689   1.8220   64.352   1.3477   65.337   1.3798 -0.9849777 1.928757 
1 1 1    2   15   28 o   65.154   1.0495   42.456   0.9777   42.838   1.9310   42.065   1.9805   65.451   1.4589   64.858   1.5092 0.5927353 2.099067 
1 1 1    2   15   29 o   65.895   0.9239   43.443   0.8689   42.095   1.7527   44.769   1.7230   64.881   1.3370   66.909   1.2754 -2.028717 1.847738 
1 1 1    2   15   30 o   93.763   1.0300   87.915   1.3764   86.913   2.7430   88.924   2.7628   93.227   1.4597   94.299   1.4537 -1.071953 2.060074 
1 1 1    2   15   31 o  174.123   1.4989  303.188   3.7133  303.400   7.3971  302.974   7.4565  174.184   2.1106  174.061   2.1289 0.1222687 2.997788 
1 1 1    2   15   32 o  121.289   1.3406  146.539   2.3002  155.181   5.0304  139.258   4.2382  124.572   2.0030  118.007   1.7823 6.564072 2.681139 
1 1 1    2   15   33 o  102.809   1.1303  105.691   1.6559  105.163   3.2678  106.233   3.3569  102.549   1.5811  103.069   1.6158 -0.5201263 2.260682 
1 1 1    2   15   34 f   78.735   2.6509   61.879   3.0147   64.821   6.3573   59.226   5.7335   80.512   3.8558   76.959   3.6390 3.552963 5.301824 
1 1 1    2   15   35 o  181.398   4.6944  328.712   12.251  348.921   25.320  309.767   23.736  186.794   6.6589  176.002   6.6187 10.79231 9.388733 
1 1 1    2   15   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15   37 o   82.100   1.1917   67.675   1.3821   70.753   2.5845   64.138   2.9707   84.115   1.5225   80.086   1.8337 4.028481 2.383402 
1 1 1    2   15   38 o   81.760   1.0673   66.940   1.2408   68.832   2.3865   64.890   2.5845   82.965   1.4260   80.555   1.5885 2.410210 2.134697 
1 1 1    2   15   39 o   82.836   1.0514   68.617   1.2427   69.168   2.4954   68.069   2.4756   83.167   1.4869   82.504   1.4869 0.6634598 2.102815 
1 1 1    2   15   40 o   83.982   1.0353   70.502   1.2394   71.792   2.5449   69.277   2.4162   84.730   1.4887   83.233   1.4390 1.497475 2.070506 
1 1 1    2   15   41 o   93.280   1.0925   87.011   1.4531   85.705   2.8915   88.329   2.9212   92.577   1.5487   93.984   1.5415 -1.406586 2.185093 
1 1 1    2   15   42 o   54.202   1.0922   29.379   0.8491   29.846   1.7032   28.915   1.6933   54.631   1.5372   53.773   1.5521 0.8586617 2.184495 
1 1 1    2   15   43 o   39.541   1.2024   15.654   0.6857   14.656   1.3764   16.646   1.3665   38.283   1.7574   40.799   1.6417 -2.516861 2.404890 
1 1 1    2   15   44 o   14.455   2.6624   2.1128   0.6086   1.7527   1.2477   2.4558   1.1883   13.239   4.0827   15.671   3.4185 -2.431926 5.324899 
1 1 1    2   15   45 o   56.550   1.0360   31.976   0.8392   31.599   1.6636   32.361   1.6933   56.213   1.4608   56.887   1.4693 -0.6741714 2.071905 
1 1 1    2   15   46 o   24.867   1.6802   6.1852   0.6187   6.1098   1.2576   6.2583   1.2180   24.718   2.4250   25.017   2.3262 -0.2986565 3.360314 
1 1 1    2   15   47 o   23.397   1.6157   5.4844   0.5594   5.8721   1.1091   5.0898   1.1289   24.232   2.1895   22.561   2.3767 1.671804 3.231474 
1 1 1    2   15   48 o   31.350   1.4545   9.8285   0.6659   9.8628   1.3170   9.7935   1.3467   31.405   2.0311   31.295   2.0824 0.1105537 2.908949 
1 1 1    2   15   49 o   24.469   1.6404   6.0129   0.5908   5.5453   1.2279   6.4465   1.1388   23.549   2.4769   25.390   2.1514 -1.841331 3.280803 
1 1 1    2   15   50 o   63.385   1.1156   40.160   1.0120   39.105   1.9805   41.263   2.0696   62.534   1.5640   64.237   1.5912 -1.702866 2.231139 
1 1 1    2   15   51 o   27.200   1.5602   7.4047   0.6238   7.7338   1.2378   7.0703   1.2576   27.810   2.1429   26.590   2.2681 1.219604 3.120299 
1 1 1    2   15   52 o   37.273   1.3594   13.868   0.7338   14.824   1.5349   12.992   1.4061   38.502   1.9442   36.044   1.9005 2.457462 2.718740 
1 1 1    2   15   53 o   24.851   1.6668   6.1477   0.6100   5.7335   1.1289   6.6346   1.3269   23.945   2.2514   25.758   2.4585 -1.813026 3.333588 
1 1 1    2   15   54 o   30.289   1.5678   9.1782   0.6952   9.3182   1.3566   9.0310   1.4259   30.526   2.1466   30.052   2.2856 0.4740562 3.135589 
1 1 1    2   15   55 o   94.738   1.3964   89.497   1.8527   91.934   4.2283   87.597   3.2975   95.882   2.1802   93.593   1.7453 2.289085 2.792736 
1 1 1    2   15   56 o   63.387   1.5664   40.119   1.4237   41.412   3.0202   38.966   2.6935   64.352   2.3054   62.423   2.1214 1.929321 3.132880 
1 1 1    2   15   57 o   62.595   2.6822   37.302   1.8736   34.787   2.5944   43.838   6.7435   58.981   2.1598   66.210   4.9104 -7.229599 5.364443 
1 1 1    2   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16   11 o   38.885   1.0902   15.110   0.6110   14.547   1.1883   15.705   1.2576   38.140   1.5272   39.630   1.5561 -1.489761 2.180360 
1 1 1    2   16   12 o  113.255   1.1038  128.244   1.7792  127.008   3.4856  129.533   3.6342  112.698   1.5360  113.813   1.5855 -1.114792 2.207517 
1 1 1    2   16   13 o   26.285   1.2064   6.9045   0.4626   7.3773   0.9506   6.4564   0.9011   27.161   1.6970   25.409   1.7153 1.751785 2.412877 
1 1 1    2   16   14 o   27.411   1.1118   7.5130   0.4430   7.9912   0.9011   7.0505   0.8714   28.269   1.5513   26.553   1.5931 1.715982 2.223615 
1 1 1    2   16   15 f   31.292   1.3136   9.8140   0.5966   10.833   1.1982   8.8032   1.1883   32.914   1.7725   29.670   1.9391 3.243622 2.627136 
1 1 1    2   16   16 o  112.844   1.4320  127.041   2.2696  124.503   4.0897  130.207   5.0997  111.581   1.8178  114.108   2.2131 -2.527275 2.863989 
1 1 1    2   16   17 o   55.430   1.0312   30.933   0.8105   27.727   1.6933   33.876   1.5547   52.656   1.5841   58.203   1.3206 -5.547020 2.062328 
1 1 1    2   16   18 o   65.529   0.9698   42.835   0.9056   45.452   1.9211   40.501   1.7131   67.418   1.4100   63.640   1.3320 3.777863 1.939667 
1 1 1    2   16   19 o   82.962   1.2237   68.825   1.4506   68.574   2.8816   69.079   2.9212   82.810   1.7220   83.114   1.7392 -0.3043747 2.447433 
1 1 1    2   16   20 o  104.259   1.1132  108.699   1.6536  106.322   3.2876  111.105   3.3272  103.113   1.5820  105.406   1.5666 -2.293732 2.226477 
1 1 1    2   16   21 f   42.902   0.8902   18.430   0.5468   17.676   1.1190   19.151   1.0695   42.043   1.3103   43.762   1.2053 -1.719555 1.780378 
1 1 1    2   16   22 o   69.002   1.1062   47.585   1.0908   48.819   2.2478   46.422   2.1191   69.870   1.5905   68.134   1.5378 1.736450 2.212308 
1 1 1    2   16   23 o  165.598   1.3014  274.219   3.0647  275.554   6.1692  272.900   6.0900  165.998   1.8479  165.197   1.8331 0.8013000 2.602884 
1 1 1    2   16   24 o   75.450   0.8862   56.943   0.9531   58.533   1.9013   55.345   1.9112   76.507   1.2326   74.394   1.2736 2.113022 1.772388 
1 1 1    2   16   25 o   42.179   1.0105   17.817   0.6103   17.290   1.2774   18.300   1.1685   41.581   1.5087   42.778   1.3446 -1.197319 2.020926 
1 1 1    2   16   26 o   85.497   0.8681   73.097   1.0571   74.020   2.1191   72.179   2.1092   86.035   1.2228   84.958   1.2324 1.077141 1.736128 
1 1 1    2   16   27 o   88.047   1.0471   77.531   1.3145   78.496   2.6142   76.555   2.6439   88.598   1.4632   87.496   1.4981 1.102180 2.094112 
1 1 1    2   16   28 o   44.437   1.4457   19.815   0.9092   20.320   1.6339   19.181   2.0498   45.077   1.7773   43.796   2.2808 1.281345 2.891483 
1 1 1    2   16   29 o   39.224   1.4574   15.562   0.8102   16.953   1.4854   13.893   1.7824   41.174   1.7659   37.273   2.3189 3.900505 2.914729 
1 1 1    2   16   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16   32 o   65.549   2.8897   0.0000   0.0000  ?   ?    42.967   3.8718  ?   ?    65.549   2.8897      ?      ? 
1 1 1    2   16   33 o  173.209   1.4808  300.015   3.6487  299.805   7.3674  300.221   7.2288  173.149   2.1146  173.269   2.0736 -0.1200562 2.961608 
1 1 1    2   16   34 o  136.279   1.3191  185.706   2.5595  187.611   5.1691  183.838   5.0700  136.971   1.8741  135.587   1.8569 1.384216 2.638270 
1 1 1    2   16   35 o   91.507   1.2374   83.735   1.6166   83.457   3.2381   84.012   3.2282   91.355   1.7554   91.658   1.7444 -0.3030014 2.474732 
1 1 1    2   16   36 o   43.508   1.2733   18.928   0.7996   18.389   1.5844   19.478   1.6141   42.882   1.8092   44.134   1.7922 -1.251797 2.546635 
1 1 1    2   16   37 o   77.965   0.9991   60.786   1.1115   60.662   2.2280   60.910   2.2181   77.886   1.4174   78.045   1.4084 -0.1587677 1.998145 
1 1 1    2   16   38 o   94.901   1.0578   90.060   1.4308   90.419   2.8816   89.706   2.8420   95.089   1.5033   94.713   1.4886 0.3756409 2.115651 
1 1 1    2   16   39 o   27.402   1.7248   7.5074   0.6980   7.7635   1.4160   7.2585   1.3764   27.863   2.4347   26.942   2.4437 0.9214973 3.449532 
1 1 1    2   16   40 o   14.397   2.4835   2.0740   0.5669   1.9508   1.1289   2.1983   1.1388   13.967   3.5819   14.827   3.4410 -0.8597689 4.966937 
1 1 1    2   16   41 o   63.698   1.0918   40.580   0.9950   40.273   2.0201   40.877   1.9607   63.461   1.5721   63.935   1.5154 -0.4741478 2.183558 
1 1 1    2   16   42 o   57.119   1.0052   32.632   0.8219   32.094   1.6537   33.163   1.6339   56.651   1.4412   57.587   1.4016 -0.9361610 2.010344 
1 1 1    2   16   43 o   43.545   1.2538   18.971   0.7867   18.666   1.6141   19.260   1.5349   43.204   1.8293   43.886   1.7152 -0.6822128 2.507586 
1 1 1    2   16   44 o   5.6285   4.2257   0.3168   0.5149   0.3268   1.0398   0.3070   1.0199   5.7165   5.9734   5.5405   5.9787 0.1759334 8.451409 
1 1 1    2   16   45 o   54.903   1.1572   30.164   0.9106   29.410   1.8617   30.886   1.7824   54.231   1.6901   55.575   1.5811 -1.343697 2.314378 
1 1 1    2   16   46 o   79.661   1.0520   63.477   1.1956   64.702   2.3667   62.227   2.4162   80.438   1.4579   78.884   1.5169 1.553841 2.103920 
1 1 1    2   16   47 o   23.826   1.9851   5.6901   0.7053   6.4861   1.4358   4.9215   1.3863   25.468   2.6781   22.184   2.9310 3.283331 3.970254 
1 1 1    2   16   48 o   28.370   1.3455   8.0578   0.5570   7.4466   1.1091   8.6745   1.1190   27.288   1.9616   29.453   1.8420 -2.164042 2.690905 
1 1 1    2   16   49 o   29.364   1.8220   8.6190   0.7893   8.1299   1.5448   9.1300   1.6141   28.513   2.5912   30.216   2.5623 -1.702984 3.644099 
1 1 1    2   16   50 o   36.085   1.3562   13.020   0.7104   13.190   1.4358   12.853   1.4061   36.318   1.9257   35.852   1.9102 0.4665146 2.712407 
1 1 1    2   16   51 o   26.696   1.6273   7.1038   0.6384   7.6050   1.3665   6.6643   1.1982   27.577   2.3753   25.815   2.2248 1.761908 3.254552 
1 1 1    2   16   52 o   24.765   2.0892   6.1546   0.7721   6.6742   1.5151   5.6147   1.5745   25.835   2.7824   23.695   3.1173 2.139231 4.178448 
1 1 1    2   16   53 f   81.578   1.3895   66.496   1.6174   67.713   3.4064   65.395   3.0796   82.288   2.0444   80.867   1.8822 1.420219 2.778935 
1 1 1    2   16   54 o   30.868   2.5024   9.4794   1.1496   10.576   2.4855   8.5359   2.1389   32.520   3.6200   29.216   3.4561 3.304190 5.004872 
1 1 1    2   17    0 o   29.570   1.4544   8.7438   0.8813   8.7438   0.8813   8.7438   0.8813   29.570   1.4544   29.570   1.4544 -0.000000 0.000000 
1 1 1    2   17    1 o  120.958   1.4864  146.189   2.5609  150.061   5.3275  142.605   4.9314  122.499   2.1555  119.417   2.0472 3.082268 2.972789 
1 1 1    2   17    2 o  101.165   2.1651  101.422   3.0045  107.619   7.4169   97.202   5.0502  103.740   3.5152   98.591   2.5288 5.148666 4.330283 
1 1 1    2   17    3 o   73.825   1.0179   54.538   1.0712   55.711   2.0894   53.305   2.1983   74.640   1.3868   73.010   1.4903 1.629730 2.035712 
1 1 1    2   17    4 o   73.883   0.8368   54.587   0.8813   54.671   1.7527   54.503   1.7725   73.940   1.1759   73.826   1.1909 0.1139221 1.673584 
1 1 1    2   17    5 o   85.312   0.9512   72.767   1.1546   73.218   2.3964   72.347   2.2280   85.568   1.3890   85.057   1.2998 0.5107193 1.902323 
1 1 1    2   17    6 o   70.684   1.1654   49.930   1.1767   50.958   2.4459   48.977   2.2677   71.385   1.6931   69.984   1.6018 1.400932 2.330736 
1 1 1    2   17    7 o   66.439   0.9521   44.143   0.9036   43.303   1.8022   44.987   1.8121   65.805   1.3554   67.072   1.3376 -1.266891 1.904258 
1 1 1    2   17    8 o  165.226   2.1807  273.981   5.0640  283.090   9.2984  263.087   11.120  168.253   2.7409  162.200   3.3925 6.053177 4.361382 
1 1 1    2   17    9 o  224.403   2.4844  503.207   7.9383  489.486   15.378  517.846   16.408  221.243   3.4486  227.562   3.5771 -6.319092 4.968748 
1 1 1    2   17   10 o  125.620   1.5444  157.723   2.7660  162.300   5.6741  153.368   5.3968  127.397   2.2078  123.842   2.1601 3.555161 3.088731 
1 1 1    2   17   11 o  163.555   1.6630  267.494   3.8742  269.187   7.7932  265.820   7.7041  164.069   2.3580  163.040   2.3458 1.029266 3.326090 
1 1 1    2   17   12 o   51.104   1.1994   26.100   0.8806   26.925   1.8121   25.320   1.7131   51.889   1.7177   50.319   1.6744 1.569527 2.398789 
1 1 1    2   17   13 o   79.213   1.0275   62.743   1.1599   62.851   2.3964   62.643   2.2478   79.278   1.4972   79.147   1.4075 0.1312561 2.054956 
1 1 1    2   17   14 o   40.076   1.0176   16.067   0.5865   16.329   1.1487   15.794   1.1982   40.409   1.3972   39.742   1.4799 0.6671486 2.035229 
1 1 1    2   17   15 o  124.972   1.3374  156.179   2.3815  156.656   4.7829  155.705   4.7433  125.162   1.8963  124.782   1.8864 0.3803329 2.674751 
1 1 1    2   17   16 o   71.482   1.0327   51.096   1.0546   51.077   2.1092   51.116   2.1092   71.468   1.4607   71.496   1.4602 -0.2770996E-01 2.065362 
1 1 1    2   17   17 o   77.628   1.0085   60.264   1.1149   60.345   2.1488   60.177   2.3172   77.682   1.3710   77.574   1.4794 0.1084290 2.016996 
1 1 1    2   17   18 o   95.794   1.3495   91.749   1.8166   91.607   3.2876   91.924   4.0600   95.712   1.7023   95.877   2.0944 -0.1653976 2.698968 
1 1 1    2   17   19 o   25.985   1.5727   6.8093   0.5943   7.4268   1.1190   6.1098   1.2675   27.252   1.9810   24.718   2.4432 2.534185 3.145399 
1 1 1    2   17   20 o   49.760   1.0305   24.773   0.7271   24.895   1.3368   24.627   1.5943   49.895   1.3221   49.626   1.5811 0.2686501 2.061061 
1 1 1    2   17   21 o  101.401   1.3086  102.862   1.8425  103.124   3.2480  102.520   4.2580  101.550   1.5868  101.252   2.0813 0.2978516 2.617209 
1 1 1    2   17   22 o   26.614   3.0540   7.5584   1.0078   8.4071   1.5151   5.8721   3.0103   28.995   2.5045   24.232   5.5710 4.762602 6.108043 
1 1 1    2   17   23 o   92.582   1.3272   86.034   1.7074   88.121   3.0301   83.339   3.9114   93.873   1.6003   91.290   2.1178 2.583061 2.654411 
1 1 1    2   17   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17   26 o  117.359   7.2120  137.732   17.448  137.732   17.448  ?   ?   117.359   7.2120  ?   ?       ?      ? 
1 1 1    2   17   27 o   52.479   1.9580   27.616   1.4853   24.360   2.9509   30.915   2.9905   49.356   2.9040   55.602   2.6272 -6.245770 3.916031 
1 1 1    2   17   28 o  180.446   1.6704  326.104   4.2348  330.998   7.7833  320.263   9.2885  181.933   2.1266  178.959   2.5766 2.974350 3.340854 
1 1 1    2   17   29 o   53.042   1.1247   28.081   0.8463   27.548   1.5448   28.727   1.8716   52.487   1.4515   53.597   1.7184 -1.110802 2.249392 
1 1 1    2   17   30 o   67.006   1.2447   44.899   1.1743   44.907   2.1191   44.888   2.6340   67.013   1.5629   66.998   1.9377 0.1477814E-01 2.489468 
1 1 1    2   17   31 o   94.618   1.1777   89.684   1.5794   92.053   2.9905   87.032   3.3470   95.944   1.5460   93.291   1.7769 2.653053 2.355346 
1 1 1    2   17   32 o  147.975   1.4493  219.432   3.0251  225.082   5.6543  212.931   6.5059  150.027   1.8727  145.922   2.2125 4.105530 2.898638 
1 1 1    2   17   33 o   6.5912   4.6297   0.4703   0.5663   0.5446   0.8813   0.3367   1.5844   7.3799   4.5614   5.8024   8.0578 1.577492 9.259305 
1 1 1    2   17   34 f   34.147   1.6130   11.657   0.8042   10.853   1.5745   12.497   1.6438   32.944   2.3087   35.351   2.2532 -2.406914 3.225998 
1 1 1    2   17   35 o   59.169   1.0499   35.003   0.8867   34.856   1.6933   35.163   1.8617   59.039   1.4170   59.299   1.5495 -0.2594032 2.099739 
1 1 1    2   17   36 o   55.818   1.1682   31.149   0.9354   30.747   1.8319   31.569   1.9112   55.450   1.6280   56.186   1.6758 -0.7362289 2.336344 
1 1 1    2   17   37 o   65.055   1.1658   42.273   1.0704   41.838   1.9409   42.808   2.3865   64.682   1.4833   65.428   1.7990 -0.7458572 2.331665 
1 1 1    2   17   38 o   18.313   2.4377   3.3517   0.6903   3.5649   1.4160   3.1490   1.3467   18.881   3.4371   17.745   3.4577 1.135530 4.875398 
1 1 1    2   17   39 o   81.913   1.1243   67.133   1.3073   67.673   2.4657   66.524   2.7826   82.264   1.4852   81.562   1.6883 0.7011566 2.248642 
1 1 1    2   17   40 o  117.685   1.2995  138.595   2.1718  140.545   4.1590  136.465   4.5452  118.552   1.7413  116.818   1.9295 1.733353 2.599046 
1 1 1    2   17   41 o   7.9284   4.5307   0.7686   0.6360   0.1881   1.2972   1.3269   1.2477   4.3376   7.8500   11.519   4.5264 -7.181634 9.061481 
1 1 1    2   17   42 o   39.527   1.4721   15.648   0.8382   15.963   1.5745   15.289   1.7923   39.953   1.9241   39.102   2.2284 0.8517647 2.944116 
1 1 1    2   17   43 f   40.760   1.2851   16.579   0.7555   15.715   1.4358   17.537   1.5943   39.642   1.7714   41.877   1.8621 -2.235096 2.570105 
1 1 1    2   17   44 f   27.045   1.9819   7.3042   0.7960   6.6940   1.5349   7.9615   1.6537   25.873   2.8132   28.216   2.7923 -2.343374 3.963711 
1 1 1    2   17   45 o   33.264   1.5931   11.063   0.7747   10.863   1.5250   11.269   1.5745   32.959   2.2375   33.569   2.2685 -0.6102676 3.186276 
1 1 1    2   17   46 o   53.155   1.3703   28.179   1.0383   27.370   1.9013   29.153   2.2875   52.317   1.7866   53.993   2.0783 -1.676640 2.740636 
1 1 1    2   17   47 o   20.550   1.8651   4.2211   0.5763   4.1491   1.1190   4.2976   1.1883   20.369   2.5829   20.731   2.6913 -0.3614006 3.730242 
1 1 1    2   17   48 o   38.962   1.6495   15.120   0.9282   14.408   1.7032   15.973   2.0399   37.958   2.1809   39.966   2.4754 -2.007839 3.299081 
1 1 1    2   17   49 o   23.120   1.8088   5.3473   0.6239   5.5552   1.2477   5.1393   1.2477   23.570   2.5129   22.670   2.6025 0.8994446 3.617674 
1 1 1    2   17   50 o   34.875   2.0108   12.147   1.0310   12.942   2.1389   11.408   1.9904   35.976   2.8591   33.775   2.8281 2.200512 4.021548 
1 1 1    2   17   51 o   66.747   1.7016   44.445   1.6005   43.680   2.8420   45.432   3.6639   66.090   2.1162   67.403   2.6652 -1.312958 3.403162 
1 1 1    2   18    0 o  223.891   2.4611  501.270   11.081  501.270   11.081  501.270   11.081  223.891   2.4611  223.891   2.4611 -0.000000 0.000000 
1 1 1    2   18    1 o   22.004   1.5931   4.8474   0.5182   4.9314   0.9803   4.7532   1.0992   22.207   2.1073   21.802   2.3898 0.4050198 3.186236 
1 1 1    2   18    2 o  107.492   1.7087  115.550   2.6266  114.729   5.2780  116.363   5.2285  107.112   2.4361  107.872   2.3968 -0.7600174 3.417495 
1 1 1    2   18    3 o  105.713   1.3554  111.704   2.0436  109.115   3.9907  114.422   4.1887  104.458   1.8930  106.968   1.9403 -2.510422 2.710796 
1 1 1    2   18    4 o   78.802   1.3679   61.976   1.5350   60.127   2.8717   64.098   3.2975   77.542   1.8301   80.061   2.0335 -2.519531 2.735792 
1 1 1    2   18    5 o   29.231   1.2882   8.5592   0.5446   8.7438   1.0199   8.3477   1.1685   29.570   1.6771   28.892   1.9559 0.6775246 2.576474 
1 1 1    2   18    6 o   70.943   0.8534   50.349   0.8581   50.641   1.6141   50.017   1.8319   71.162   1.1252   70.723   1.2835 0.4396820 1.706888 
1 1 1    2   18    7 o   45.898   0.9943   21.084   0.6512   21.350   1.2279   20.785   1.3863   46.206   1.3102   45.591   1.4959 0.6148834 1.988506 
1 1 1    2   18    8 o   62.861   1.0501   39.586   0.9363   40.471   1.7527   38.570   2.0102   63.617   1.3630   62.105   1.5978 1.512283 2.100175 
1 1 1    2   18    9 o   74.550   1.4478   55.580   1.5472   55.176   3.1193   55.978   3.0697   74.281   2.0708   74.819   2.0241 -0.5379562 2.895689 
1 1 1    2   18   10 o   43.800   1.3844   19.014   0.8616   17.666   1.5250   20.765   1.9805   42.031   1.7766   45.569   2.1236 -3.538197 2.768710 
1 1 1    2   18   11 o   81.767   1.4360   67.048   1.6599   68.990   3.0697   64.762   3.6144   83.060   1.8278   80.475   2.2152 2.585579 2.871902 
1 1 1    2   18   12 o   81.444   1.5105   65.951   1.6743   68.376   4.1590   64.316   2.8024   82.690   2.4777   80.197   1.7285 2.492516 3.021076 
1 1 1    2   18   13 o   33.788   1.2519   11.405   0.6133   11.962   1.2675   10.883   1.1883   34.586   1.7863   32.989   1.7544 1.597275 2.503716 
1 1 1    2   18   14 o   26.648   1.6368   7.0973   0.6433   7.4367   1.3170   6.7732   1.2576   27.270   2.3164   26.025   2.3133 1.244865 3.273670 
1 1 1    2   18   15 o   71.903   1.0077   51.697   1.0347   52.067   2.0894   51.334   2.0498   72.157   1.4336   71.648   1.4165 0.5095596 2.015318 
1 1 1    2   18   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18   21 o   0.0000   7.4467  -3.0941   0.5147  -3.4856   0.8120  -2.4162   1.4061   0.0000   9.0111   0.0000   11.858 0.000000 14.89342 
1 1 1    2   18   22 o   44.508   0.8997   19.810   0.5743   19.597   1.1487   20.023   1.1487   44.268   1.2789   44.747   1.2656 -0.4783516 1.799305 
1 1 1    2   18   23 f   58.355   0.8110   34.050   0.6758   34.421   1.3665   33.688   1.3368   58.669   1.1533   58.041   1.1404 0.6278610 1.621904 
1 1 1    2   18   24 o   49.854   0.8057   24.860   0.5743   24.093   1.1487   25.627   1.1487   49.084   1.1565   50.624   1.1221 -1.539371 1.611385 
1 1 1    2   18   25 o   95.751   0.8989   91.659   1.2250   93.449   2.4954   89.934   2.4063   96.669   1.2822   94.833   1.2603 1.835670 1.797892 
1 1 1    2   18   26 o   88.704   0.9480   78.684   1.1982   78.595   2.3865   78.774   2.4063   88.654   1.3359   88.755   1.3454 -0.1004715 1.895958 
1 1 1    2   18   27 o   57.387   1.0539   32.923   0.8662   33.955   1.7626   31.925   1.7032   58.271   1.4933   56.503   1.4876 1.768688 2.107831 
1 1 1    2   18   28 o   22.469   1.4538   5.0496   0.4826   5.4166   0.9803   4.6937   0.9506   23.274   2.0186   21.665   2.0928 1.608582 2.907687 
1 1 1    2   18   29 o   9.9466   3.7319   0.9911   0.6633   1.0497   1.3071   0.9308   1.3467   10.245   5.1065   9.6479   5.4436 0.5973349 7.463888 
1 1 1    2   18   30 o   68.330   1.0272   46.710   1.0026   45.304   2.0201   48.096   1.9904   67.308   1.4843   69.351   1.4205 -2.043388 2.054446 
1 1 1    2   18   31 o  108.528   1.0589  117.783   1.6363  117.908   3.2975  117.660   3.2480  108.585   1.5079  108.471   1.4870 0.1140594 2.117760 
1 1 1    2   18   32 o   27.226   1.6879   7.4336   0.6758   8.2784   1.3566   6.5950   1.3467   28.772   2.2681   25.681   2.5003 3.091492 3.375814 
1 1 1    2   18   33 o   56.748   1.1586   32.202   0.9431   31.490   1.8716   32.925   1.9013   56.116   1.6435   57.381   1.6335 -1.265106 2.317183 
1 1 1    2   18   34 o   11.290   3.1764   1.3116   0.5908   1.8716   1.2279   0.7922   1.1388   13.680   3.9248   8.9005   4.9954 4.779958 6.352801 
1 1 1    2   18   35 o   48.846   1.2773   23.858   0.8986   24.033   1.8121   23.687   1.7824   49.024   1.8146   48.669   1.7980 0.3547707 2.554536 
1 1 1    2   18   36 o   19.786   2.5843   3.9747   0.7745   2.8420   1.5151   5.1592   1.5844   16.858   4.0154   22.714   3.2546 -5.855564 5.168682 
1 1 1    2   18   37 o   52.425   1.0306   27.449   0.7735   26.410   1.4854   28.578   1.6141   51.390   1.4254   53.459   1.4889 -2.068333 2.061234 
1 1 1    2   18   38 o   41.339   1.3699   17.093   0.8194   16.695   1.6438   17.488   1.6339   40.860   1.9643   41.818   1.9100 -0.9581604 2.739768 
1 1 1    2   18   39 o   65.531   1.0486   42.926   0.9821   42.194   1.9112   43.699   2.0201   64.957   1.4548   66.105   1.5107 -1.148430 2.097281 
1 1 1    2   18   40 o   29.767   1.6891   8.8775   0.7377   8.1002   1.4755   9.6548   1.4755   28.461   2.4837   31.072   2.2899 -2.611452 3.378211 
1 1 1    2   18   41 o   12.197   3.2836   1.4952   0.6707   1.2279   1.3170   1.7725   1.3665   11.081   4.8717   13.314   4.4038 -2.232584 6.567112 
1 1 1    2   18   42 o   22.135   2.2057   4.9051   0.7376   4.4264   1.4557   5.3968   1.4953   21.039   3.2139   23.231   3.0217 -2.192085 4.411375 
1 1 1    2   18   43 o   48.193   1.2274   23.225   0.8515   23.300   1.7230   23.152   1.6834   48.270   1.7529   48.116   1.7186 0.1541023 2.454873 
1 1 1    2   18   44 o   19.825   2.3329   3.9329   0.7079   3.8124   1.4358   4.0501   1.3962   19.525   3.3837   20.125   3.2125 -0.5993843 4.665799 
1 1 1    2   18   45 o   55.345   1.1595   30.614   0.9200   30.034   1.7824   31.232   1.9013   54.803   1.6028   55.886   1.6759 -1.082485 2.318946 
1 1 1    2   18   46 f   42.630   1.4163   18.172   0.8738   17.715   1.7329   18.636   1.7626   42.090   2.0106   43.170   1.9954 -1.080143 2.832672 
1 1 1    2   18   47 o   37.369   1.9387   14.007   1.0444   13.566   2.3172   14.368   1.9013   36.832   3.0216   37.906   2.4300 -1.073208 3.877496 
1 1 1    2   18   48 f   39.267   1.7399   15.308   0.9883   17.002   2.1884   13.913   1.8022   41.234   2.5734   37.300   2.3423 3.934029 3.479760 
1 1 1    2   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    9 o   72.340   0.8930   52.256   0.9171   53.631   1.9607   51.047   1.7230   73.233   1.3266   71.447   1.1958 1.786362 1.786021 
1 1 1    2   19   10 o   60.065   0.9516   36.089   0.8165   35.698   1.6735   36.461   1.5943   59.748   1.3844   60.383   1.3060 -0.6347160 1.903251 
1 1 1    2   19   11 o   45.135   1.1413   20.401   0.7400   19.379   1.5052   21.389   1.4557   44.022   1.6776   46.248   1.5478 -2.226860 2.282577 
1 1 1    2   19   12 o   60.025   1.1182   36.067   0.9603   34.609   1.9508   37.481   1.8914   58.829   1.6353   61.221   1.5257 -2.392067 2.236468 
1 1 1    2   19   13 o   36.144   1.0774   13.044   0.5595   13.408   1.1982   12.725   1.0497   36.617   1.6011   35.672   1.4421 0.9451942 2.154835 
1 1 1    2   19   14 f   26.253   1.2924   6.9082   0.4947   6.5257   1.0199   7.2684   0.9605   25.545   1.9239   26.960   1.7262 -1.414486 2.584757 
1 1 1    2   19   15 o   9.6282   2.7304   0.9415   0.4371   0.8120   0.9605   1.0497   0.8021   9.0111   4.3026   10.245   3.3626 -1.234179 5.460702 
1 1 1    2   19   16 o   79.311   0.8544   62.880   0.9646   63.722   1.9904   62.088   1.8716   79.826   1.2371   78.796   1.1788 1.030052 1.708792 
1 1 1    2   19   17 o   75.566   0.7956   57.102   0.8566   56.830   1.7131   57.375   1.7131   75.386   1.1278   75.746   1.1225 -0.3603668 1.591215 
1 1 1    2   19   18 o   27.433   1.1588   7.5263   0.4628   7.5555   0.9110   7.4961   0.9407   27.487   1.6100   27.379   1.6672 0.1082897 2.317700 
1 1 1    2   19   19 o   43.537   1.1672   18.855   0.7271   20.439   1.5943   17.527   1.3368   45.209   1.7301   41.866   1.5672 3.343460 2.334435 
1 1 1    2   19   20 o   52.039   0.9880   27.121   0.7342   26.192   1.5250   27.984   1.4160   51.178   1.4688   52.900   1.3219 -1.722107 1.976048 
1 1 1    2   19   21 o   0.0000   6.6195  -0.3195   0.4247  -0.1683   0.7229  -0.5347   1.0299   0.0000   8.5022   0.0000   10.148 0.000000 13.23905 
1 1 1    2   19   22 o   46.435   0.9587   21.563   0.6387   21.468   1.2873   21.657   1.2675   46.334   1.3689   46.537   1.3425 -0.2025871 1.917354 
1 1 1    2   19   23 o   33.841   1.1075   11.449   0.5416   11.536   1.1190   11.368   1.0497   33.965   1.6091   33.716   1.5222 0.2487221 2.215051 
1 1 1    2   19   24 o   45.717   0.9576   20.953   0.6258   19.686   1.2873   22.152   1.2180   44.369   1.4277   47.066   1.2766 -2.696686 1.915242 
1 1 1    2   19   25 o   79.484   0.9088   63.175   1.0298   62.781   2.0498   63.573   2.0696   79.235   1.2831   79.733   1.2874 -0.4983368 1.817656 
1 1 1    2   19   26 o   87.490   0.9511   76.545   1.1858   76.912   2.3766   76.179   2.3667   87.699   1.3446   87.281   1.3454 0.4187775 1.902160 
1 1 1    2   19   27 o   8.7135   4.4127   0.7655   0.7346   0.6635   1.5151   0.8615   1.4259   8.1453   6.6145   9.2818   5.8426 -1.136439 8.825405 
1 1 1    2   19   28 o   22.675   1.8053   5.1671   0.6012   4.9017   1.3269   5.3869   1.0992   22.140   2.8174   23.210   2.2581 -1.069952 3.610641 
1 1 1    2   19   29 o   17.343   2.4862   3.0564   0.6605   2.4162   1.3566   3.6639   1.2873   15.544   3.8797   19.141   3.1100 -3.597201 4.972307 
1 1 1    2   19   30 o   64.275   1.0927   41.312   1.0049   41.234   1.9805   41.392   2.0399   64.213   1.5240   64.337   1.5663 -0.1232529 2.185367 
1 1 1    2   19   31 o   22.863   1.9909   5.2273   0.6832   5.0601   1.3566   5.3968   1.3764   22.495   2.8366   23.231   2.7944 -0.7363071 3.981839 
1 1 1    2   19   32 o   20.973   2.1581   4.4041   0.6857   4.1689   1.3863   4.6343   1.3566   20.418   3.1517   21.527   2.9489 -1.109570 4.316160 
1 1 1    2   19   33 o   0.0000   7.9609  -0.7665   0.6198  -0.7328   1.0794  -0.8120   1.4557   0.0000   10.389   0.0000   12.065 0.000000 15.92173 
1 1 1    2   19   34 o   54.975   1.0897   30.222   0.8590   30.212   1.7131   30.232   1.7230   54.966   1.5369   54.984   1.5451 -0.1800919E-01 2.179311 
1 1 1    2   19   35 o   27.128   2.0189   7.3861   0.8119   8.1002   1.6042   6.6544   1.6438   28.461   2.6910   25.796   3.0105 2.664639 4.037887 
1 1 1    2   19   36 o   63.903   1.0560   40.828   0.9651   41.303   1.9706   40.372   1.8914   64.267   1.5152   63.539   1.4713 0.7283096 2.112043 
1 1 1    2   19   37 o   20.886   2.5028   4.3516   0.8001   3.9610   1.5250   4.7829   1.6834   19.902   3.5199   21.870   3.5591 -1.967588 5.005692 
1 1 1    2   19   38 o   24.604   2.4025   6.0667   0.8912   5.4364   1.7725   6.7039   1.7923   23.316   3.5334   25.892   3.2564 -2.575811 4.805079 
1 1 1    2   19   39 o   45.661   1.1711   20.845   0.7695   21.043   1.5745   20.656   1.5052   45.872   1.6852   45.449   1.6268 0.4228935 2.342278 
1 1 1    2   19   40 o   37.387   1.7162   13.986   0.9357   15.032   1.8914   12.962   1.8518   38.771   2.3669   36.003   2.4858 2.767811 3.432431 
1 1 1    2   19   41 o   6.8039   5.2976   0.6447   0.5446   1.8518   1.2576  -0.2773   0.9605   13.608   4.0255   0.0000   9.8007 13.60790 10.59517 
1 1 1    2   19   42 o   69.429   1.2917   48.198   1.2843   47.878   2.5152   48.532   2.6241   69.194   1.7942   69.665   1.8586 -0.4706650 2.583360 
1 1 1    2   19   43 o   51.270   1.2130   26.279   0.8921   26.459   1.8617   26.113   1.7131   51.439   1.7788   51.101   1.6496 0.3380051 2.425986 
1 1 1    2   19   44 o   5.3588   10.625  -0.0118   1.4524   1.1487   2.3172  -1.9607   3.8916   10.718   7.8991   0.0000   19.727 10.71764 21.24996 
1 1 1    2   19   45 o   3.5879   18.203   0.2420   3.4976   0.5149   5.2681  -0.2971   10.407   7.1758   16.872   0.0000   32.261 7.175828 36.40616 
1 1 1    2   20    0 o   18.159   5.3685   3.2975   2.2379   3.2975   2.2379   3.2975   2.2379   18.159   5.3685   18.159   5.3685 -0.000000 0.000000 
1 1 1    2   20    1 o   70.878   1.2886   50.270   1.3066   51.552   2.5647   48.938   2.6637   71.800   1.7643   69.955   1.8787 1.844185 2.577265 
1 1 1    2   20    2 o  123.779   1.9078  152.953   3.3683  159.934   7.0901  146.635   6.4168  126.465   2.7728  121.093   2.6212 5.372047 3.815606 
1 1 1    2   20    3 o   28.017   2.0559   7.8442   0.8558   7.2288   1.6636   8.4963   1.7626   26.886   2.9337   29.148   2.8812 -2.262005 4.111900 
1 1 1    2   20    4 o   33.197   1.5782   11.171   0.7462   12.309   1.3665   9.8034   1.6438   35.084   1.8963   31.310   2.5233 3.773390 3.156435 
1 1 1    2   20    5 o   5.4940   4.9868   0.3010   0.6334   0.2872   1.1883   0.3169   1.3566   5.3588   6.7880   5.6292   7.3072 -0.2703605 9.973604 
1 1 1    2   20    6 o   46.799   1.3466   21.908   0.9084   20.389   1.7923   23.469   1.8418   45.154   1.9429   48.444   1.8651 -3.290268 2.693201 
1 1 1    2   20    7 o   18.256   3.5404   3.4196   0.9820   3.7827   1.6834   2.9113   2.3568   19.449   3.9305   17.063   5.8897 2.386662 7.080834 
1 1 1    2   20    8 o   43.163   2.9171   18.654   1.8325   18.844   3.3074   18.418   4.1095   43.410   3.6556   42.917   4.5469 0.4932480 5.834163 
1 1 1    2   20    9 o   49.476   2.6783   24.489   1.9317   24.627   3.6144   24.330   4.1491   49.626   3.5170   49.326   4.0404 0.3002205 5.356655 
1 1 1    2   20   10 o   45.103   1.8834   20.289   1.2020   19.963   2.0993   20.726   2.8123   44.680   2.2905   45.526   2.9905 -0.8452721 3.766897 
1 1 1    2   20   11 f   29.804   2.5305   8.8186   1.0924   8.4765   1.8716   9.2984   2.6241   29.114   3.0540   30.493   4.0358 -1.378853 5.061034 
1 1 1    2   20   12 o   15.485   3.0239   2.4013   0.7526   2.5845   1.5052   2.2181   1.5052   16.076   4.1465   14.893   4.4024 1.183049 6.047744 
1 1 1    2   20   13 o   26.791   1.9963   7.2298   0.7893   6.2583   1.6141   8.1596   1.5448   25.017   3.0412   28.565   2.5868 -3.548347 3.992558 
1 1 1    2   20   14 o   16.230   2.0062   2.6350   0.4988   2.6538   0.9506   2.6142   1.0497   16.291   2.6948   16.169   2.9727 0.1220284 4.012359 
1 1 1    2   20   15 o   32.334   1.3136   10.475   0.6163   11.180   1.2180   9.7539   1.2477   33.436   1.7743   31.231   1.9374 2.205046 2.627122 
1 1 1    2   20   16 o   45.525   0.9883   20.703   0.6450   21.379   1.3467   20.082   1.2378   46.238   1.4341   44.813   1.3604 1.424713 1.976689 
1 1 1    2   20   17 o   12.646   2.3711   1.5992   0.4803   1.5844   0.9605   1.6141   0.9605   12.587   3.3656   12.705   3.3409 -0.1174574 4.742251 
1 1 1    2   20   18 o   85.511   0.9114   73.159   1.1073   72.268   2.3073   73.981   2.1290   85.010   1.3464   86.012   1.2288 -1.001694 1.822859 
1 1 1    2   20   19 o   14.152   2.0213   2.0125   0.4420   2.1488   0.8417   1.8617   0.9308   14.659   2.6343   13.644   3.0665 1.014624 4.042607 
1 1 1    2   20   20 o   43.364   0.8718   18.804   0.5419   18.844   1.1091   18.765   1.0596   43.410   1.2592   43.319   1.2062 0.9134293E-01 1.743676 
1 1 1    2   20   21 o   65.153   0.8229   42.438   0.7646   41.867   1.4953   43.036   1.5646   64.705   1.1453   65.602   1.1818 -0.8967209 1.645745 
1 1 1    2   20   22 o   62.208   1.0632   38.711   0.9213   38.609   2.1290   38.788   1.6240   62.137   1.6902   62.280   1.2904 -0.1432648 2.126482 
1 1 1    2   20   23 o   41.827   1.6305   17.534   0.9772   17.092   2.1488   17.904   1.7923   41.342   2.5219   42.313   2.0675 -0.9706535 3.261054 
1 1 1    2   20   24 o   80.725   1.1488   65.088   1.3211   66.950   2.7826   63.405   2.5152   81.823   1.6831   79.627   1.5640 2.195755 2.297558 
1 1 1    2   20   25 o   74.294   1.1609   55.121   1.2290   56.711   2.6043   53.701   2.3271   75.307   1.7097   73.281   1.5709 2.025970 2.321863 
1 1 1    2   20   26 o   64.723   1.2066   41.890   1.1190   42.452   2.2478   41.333   2.2280   65.155   1.7028   64.290   1.7100 0.8644333 2.413221 
1 1 1    2   20   27 o   30.540   1.5622   9.3467   0.6910   9.1003   1.5052   9.5558   1.2774   30.167   2.3993   30.912   2.0014 -0.7457714 3.124470 
1 1 1    2   20   28 o   53.528   1.0332   28.669   0.7922   27.598   1.5943   29.727   1.5745   52.534   1.4961   54.522   1.4253 -1.988689 2.066309 
1 1 1    2   20   29 o   3.4472   5.8044  -0.3801   0.5353   0.4753   1.1388  -1.1388   1.0100   6.8943   5.8104   0.0000   10.050 6.894312 11.60883 
1 1 1    2   20   30 o   33.499   1.6120   11.217   0.7893   11.566   1.6141   10.883   1.5448   34.009   2.2956   32.989   2.2637 1.019833 3.223959 
1 1 1    2   20   31 o   42.129   1.3606   17.787   0.8261   16.854   1.7032   18.666   1.6042   41.053   2.0245   43.204   1.8183 -2.150711 2.721128 
1 1 1    2   20   32 o   0.0000   8.0843  -1.4474   0.6462  -1.5448   1.1685  -1.3269   1.4458   0.0000   10.810   0.0000   12.024 0.000000 16.16860 
1 1 1    2   20   33 o   21.963   2.1836   4.7728   0.7097   5.2384   1.6636   4.4264   1.2378   22.887   3.3841   21.039   2.7606 1.848539 4.367272 
1 1 1    2   20   34 o   40.218   1.4684   16.169   0.8555   16.369   1.7725   15.982   1.6537   40.458   2.1343   39.978   2.0174 0.4801216 2.936813 
1 1 1    2   20   35 o   67.973   1.2056   46.195   1.1731   46.799   2.3865   45.610   2.3073   68.410   1.7226   67.536   1.6871 0.8740921 2.411138 
1 1 1    2   20   36 o   51.129   1.2417   26.162   0.9078   25.816   1.9310   26.469   1.7131   50.809   1.8660   51.448   1.6388 -0.6391296 2.483435 
1 1 1    2   20   37 o   33.575   1.7741   11.269   0.8735   11.031   1.7131   11.517   1.7824   33.213   2.4859   33.936   2.5317 -0.7225952 3.548167 
1 1 1    2   20   38 o   44.772   1.4148   20.025   0.9147   20.785   1.9013   19.320   1.7626   45.591   2.0395   43.954   1.9613 1.636673 2.829563 
1 1 1    2   20   39 o   18.213   3.7394   3.3471   1.0910   2.9608   2.3073   3.6936   2.0696   17.207   5.7453   19.219   4.7879 -2.011703 7.478795 
1 1 1    2   20   40 o   8.7036   8.6727   1.7439   1.1225  -0.1584   2.7826   3.0301   1.8815   0.0000   16.681   17.407   4.7548 -17.40729 17.34549 
1 1 1    2   21    0 o   11.941   7.9857   1.4259   2.5449   1.4259   2.5449   1.4259   2.5449   11.941   7.9857   11.941   7.9857 -0.000000 0.000000 
1 1 1    2   21    1 o   60.826   1.6741   36.997   1.4680   36.431   2.9212   37.570   2.9509   60.358   2.3732   61.294   2.3617 -0.9360924 3.348105 
1 1 1    2   21    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   21    3 f   48.216   2.0208   23.189   1.3952   23.795   3.1490   22.706   2.5053   48.781   3.1274   47.651   2.5600 1.129570 4.041609 
1 1 1    2   21    4 o   26.006   2.6763   6.6853   1.0382   7.5159   2.3964   6.0504   1.8319   27.415   4.0686   24.597   3.4780 2.817690 5.352565 
1 1 1    2   21    5 o   37.043   1.6501   13.726   0.8912   13.081   1.7725   14.378   1.7923   36.168   2.3726   37.919   2.2940 -1.750946 3.300257 
1 1 1    2   21    6 o   34.176   1.5837   11.683   0.7884   11.606   1.6438   11.754   1.5151   34.067   2.3327   34.284   2.1426 -0.2173119 3.167398 
1 1 1    2   21    7 o   66.296   1.5301   43.919   1.4257   43.689   2.5350   44.214   3.2579   66.098   1.8906   66.494   2.4062 -0.3958282 3.060108 
1 1 1    2   21    8 o   21.387   2.4812   4.5445   0.8022   4.2580   1.4458   4.9017   1.8022   20.635   3.2476   22.140   3.7522 -1.504757 4.962434 
1 1 1    2   21    9 o   14.208   2.6282   2.0205   0.5966   2.1290   1.1883   1.9112   1.1982   14.591   3.6223   13.824   3.8089 0.7666655 5.256306 
1 1 1    2   21   10 o   38.702   1.2254   14.974   0.6855   15.448   1.3962   14.517   1.3467   39.304   1.7378   38.101   1.7281 1.202545 2.450786 
1 1 1    2   21   11 o   38.841   1.1826   15.085   0.6631   15.151   1.3566   15.022   1.2972   38.924   1.7053   38.758   1.6388 0.1657181 2.365131 
1 1 1    2   21   12 o   34.973   1.0447   12.236   0.5273   12.655   1.0497   11.814   1.0596   35.574   1.4459   34.371   1.5083 1.203377 2.089388 
1 1 1    2   21   13 o   26.287   1.5664   6.9379   0.6039   6.2484   1.2279   7.6050   1.1883   24.997   2.3460   27.577   2.0763 -2.580416 3.132867 
1 1 1    2   21   14 o   64.340   1.1196   41.412   1.0201   41.570   1.8815   41.224   2.2280   64.475   1.4429   64.206   1.7122 0.2693405 2.239151 
1 1 1    2   21   15 o   48.318   1.2870   23.313   0.8948   24.845   1.8617   21.894   1.7230   49.845   1.8337   46.791   1.8063 3.053635 2.573960 
1 1 1    2   21   16 o   34.302   1.6228   11.784   0.8120   10.883   1.6240   12.685   1.6240   32.989   2.3759   35.616   2.2112 -2.626980 3.245650 
1 1 1    2   21   17 o   19.255   1.7357   3.7090   0.5025   3.5946   1.0100   3.8223   1.0001   18.959   2.4990   19.551   2.4093 -0.5914173 3.471318 
1 1 1    2   21   18 o   25.917   1.5631   6.7455   0.5927   6.2880   1.2477   7.1594   1.1289   25.076   2.3753   26.757   2.0323 -1.681189 3.126103 
1 1 1    2   21   19 o   44.178   0.9488   19.521   0.6013   19.349   1.2279   19.686   1.1784   43.988   1.3743   44.369   1.3086 -0.3810501 1.897664 
1 1 1    2   21   20 o   27.969   1.3617   7.9069   0.5460   7.0505   1.1883   8.6349   1.0100   26.553   2.1505   29.385   1.6711 -2.832396 2.723474 
1 1 1    2   21   21 o   88.158   0.9974   77.736   1.2364   77.546   2.7331   77.892   2.2577   88.060   1.5384   88.257   1.2699 -0.1965714 1.994837 
1 1 1    2   21   22 o   81.045   1.0388   65.691   1.1995   65.415   2.4756   65.950   2.3271   80.880   1.5162   81.210   1.4203 -0.3299026 2.077555 
1 1 1    2   21   23 o   64.655   1.0017   41.805   0.9258   41.412   1.8617   42.194   1.8418   64.352   1.4306   64.957   1.4026 -0.6049805 2.003443 
1 1 1    2   21   24 o   8.1442   4.0033   0.7885   0.5573   1.2576   1.0497   0.2575   1.1883   11.214   3.9754   5.0741   6.9499 6.140224 8.006506 
1 1 1    2   21   25 o   48.906   1.0350   23.936   0.7239   24.291   1.3863   23.548   1.5151   49.285   1.3869   48.526   1.5367 0.7592964 2.070060 
1 1 1    2   21   26 o   33.022   1.2843   10.873   0.6136   10.328   1.1487   11.497   1.3170   32.138   1.7400   33.907   1.8895 -1.769241 2.568618 
1 1 1    2   21   27 o   45.886   1.4210   21.083   0.9401   20.290   1.9310   21.835   1.8319   45.044   2.0947   46.728   1.9208 -1.683270 2.842019 
1 1 1    2   21   28 f   14.116   2.6546   1.9977   0.5989   2.1389   1.1784   1.8518   1.2180   14.625   3.5884   13.608   3.9128 1.017144 5.309116 
1 1 1    2   21   29 o   27.082   1.4516   7.3321   0.5765   7.8328   1.1784   6.8525   1.1289   27.987   2.0315   26.177   2.0741 1.809933 2.903217 
1 1 1    2   21   30 o   26.861   1.9992   7.2037   0.7979   7.5456   1.6735   6.8921   1.5250   27.469   2.8937   26.253   2.7594 1.216557 3.998476 
1 1 1    2   21   31 o   15.771   3.4910   2.4915   0.8985   2.2082   1.7725   2.7826   1.8220   14.860   5.0917   16.681   4.7773 -1.820920 6.982008 
1 1 1    2   21   32 o   31.867   1.6585   10.153   0.7745   10.071   1.5151   10.239   1.5844   31.734   2.3035   31.999   2.3867 -0.2641354 3.316997 
1 1 1    2   21   33 o   40.396   1.5533   16.314   0.9106   15.180   1.7824   17.498   1.8617   38.962   2.2239   41.830   2.1690 -2.868053 3.106526 
1 1 1    2   21   34 o   14.952   4.3961   2.2774   1.1033   3.0400   2.2677   1.5547   2.1488   17.436   5.6027   12.469   6.7758 4.967034 8.792155 
1 1 1    2   21   35 o   21.505   2.7894   4.6229   0.9255   4.9314   1.8914   4.3274   1.8121   22.207   3.9137   20.802   3.9757 1.404463 5.578798 
1 1 1    2   21   36 o   12.508   21.105   0.0000   0.0000  ?   ?    1.5646   9.7341  ?   ?    12.508   21.105      ?      ? 
1 1 1    2   22    0 o   29.837   6.3037   8.9023   4.1590   8.9023   4.1590   8.9023   4.1590   29.837   6.3037   29.837   6.3037 -0.000000 0.000000 
1 1 1    2   22    1 o   40.069   1.5805   16.021   0.9183   15.210   1.7428   16.923   1.9409   39.000   2.1738   41.138   2.2950 -2.137707 3.161060 
1 1 1    2   22    2 o   12.605   4.0296   1.5923   0.8763   1.5349   1.8518   1.6438   1.6636   12.389   6.0138   12.821   5.3652 -0.4320755 8.059210 
1 1 1    2   22    3 o   17.372   5.9498   3.0307   1.7950   2.1587   3.3767   4.0204   3.8322   14.693   8.8349   20.051   7.9716 -5.358277 11.89970 
1 1 1    2   22    4 o   38.289   3.5399   14.679   1.9639   14.774   3.3767   14.547   4.6937   38.437   4.1667   38.140   5.7238 0.2974205 7.079751 
1 1 1    2   22    5 f   32.298   2.4749   10.593   1.0925   11.111   1.7824   9.7737   2.8222   33.332   2.5743   31.263   4.2278 2.069538 4.949862 
1 1 1    2   22    6 o   30.521   1.7313   9.3098   0.7768   8.9914   1.5151   9.6449   1.5943   29.986   2.4280   31.056   2.4687 -1.070671 3.462590 
1 1 1    2   22    7 o   34.868   1.8319   12.224   0.9291   11.140   1.9409   13.220   1.7824   33.377   2.7908   36.359   2.3737 -2.981976 3.663750 
1 1 1    2   22    8 o   23.258   3.3455   5.4420   1.1759   5.1889   2.7232   5.6345   2.0696   22.779   5.3492   23.737   4.0192 -0.9579659 6.690903 
1 1 1    2   22    9 o   25.817   3.8438   6.5634   1.5227   7.6447   3.5550   5.7533   2.6637   27.649   5.8169   23.986   5.0261 3.662941 7.687500 
1 1 1    2   22   10 o   29.952   1.8897   8.9794   0.8316   8.8329   1.7626   9.1102   1.5745   29.720   2.8306   30.183   2.5043 -0.4628582 3.779387 
1 1 1    2   22   11 o   16.415   2.4764   2.6913   0.6354   2.9014   1.3170   2.4954   1.2279   17.034   3.5053   15.797   3.4990 1.236656 4.952793 
1 1 1    2   22   12 o   66.828   2.7442   0.0000   0.0000  ?   ?    44.660   3.7431  ?   ?    66.828   2.7442      ?      ? 
1 1 1    2   22   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   14 o   26.090   4.7847   6.5967   1.9385   9.3677   4.7036   4.6541   3.2975   30.607   6.9051   21.573   6.6252 9.033224 9.569413 
1 1 1    2   22   15 o   31.435   2.4599   9.8644   1.1404   10.071   2.5251   9.6945   2.0795   31.734   3.7562   31.136   3.1773 0.5985203 4.919779 
1 1 1    2   22   16 o   26.289   2.0988   6.9081   0.8238   7.0505   1.6933   6.7732   1.6042   26.553   3.0172   26.025   2.9183 0.5273399 4.197611 
1 1 1    2   22   17 o   18.927   2.6019   3.5486   0.7264   3.7629   1.8220   3.4064   1.2081   19.398   4.2343   18.457   3.0249 0.9417229 5.203778 
1 1 1    2   22   18 o   32.078   1.7241   10.282   0.8112   10.685   1.6735   9.9024   1.5745   32.687   2.4668   31.468   2.4095 1.219364 3.448267 
1 1 1    2   22   19 o   21.109   1.6802   4.4561   0.5298   4.3868   1.0596   4.5254   1.0596   20.945   2.3928   21.273   2.3595 -0.3283806 3.360450 
1 1 1    2   22   20 o   15.043   2.1385   2.2770   0.4966   2.4756   0.9506   2.0597   1.0398   15.734   2.7760   14.352   3.2536 1.382388 4.276957 
1 1 1    2   22   21 o   36.125   1.0976   13.062   0.5710   12.774   1.1883   13.329   1.0992   35.741   1.6254   36.508   1.4755 -0.7675323 2.195262 
1 1 1    2   22   22 o   20.541   1.9641   4.2352   0.6053   4.4858   1.1586   3.9610   1.2675   21.180   2.5782   19.902   2.9637 1.277517 3.928172 
1 1 1    2   22   23 o   26.682   1.6846   7.1301   0.6561   7.2387   1.2081   7.0010   1.4358   26.905   2.1585   26.459   2.5869 0.4453506 3.369139 
1 1 1    2   22   24 o   49.895   1.0406   24.885   0.7448   24.251   1.4557   25.548   1.5250   49.245   1.4564   50.545   1.4867 -1.299938 2.081183 
1 1 1    2   22   25 o   20.105   2.9090   4.0500   0.9080   4.6739   1.8617   3.4559   1.7725   21.619   3.9455   18.590   4.2757 3.029129 5.817952 
1 1 1    2   22   26 o   36.060   1.6246   13.009   0.8540   12.180   1.6933   13.853   1.7230   34.900   2.3470   37.220   2.2468 -2.320446 3.249117 
1 1 1    2   22   27 o   23.504   1.8905   5.5277   0.6634   5.1592   1.3170   5.9018   1.3368   22.714   2.7346   24.294   2.6111 -1.579920 3.780934 
1 1 1    2   22   28 o   19.601   2.2724   3.8380   0.6775   3.9015   1.4557   3.7827   1.2675   19.752   3.3933   19.449   3.0235 0.3031216 4.544883 
1 1 1    2   22   29 o   40.420   1.7351   15.804   0.9550   18.923   2.5548   13.943   1.5250   43.501   2.8436   37.340   1.9890 6.161373 3.470176 
1 1 1    2   22   30 o   15.828   19.298   0.0000   0.0000  ?   ?    2.5053   9.8331  ?   ?    15.828   19.298      ?      ? 
1 1 1    2   23    0 o   2.9853   8.7046   0.0891   1.2774   0.0891   1.2774   0.0891   1.2774   2.9853   8.7046   2.9853   8.7046 -0.000000 0.000000 
1 1 1    2   23    1 o   10.760   4.7108   1.2412   0.8809   0.8120   2.0498   1.5646   1.5448   9.0111   7.9058   12.508   5.1250 -3.497229 9.421625 
1 1 1    2   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23    4 o   16.632   6.7191   2.7385   2.0107   3.5253   4.4858   2.0993   3.6441   18.776   9.5281   14.489   9.4764 4.286670 13.43827 
1 1 1    2   23    5 o   15.008   2.8561   2.2568   0.6565   1.1883   1.1586   3.6540   1.5151   10.901   4.4186   19.115   3.6202 -8.214541 5.712250 
1 1 1    2   23    6 o   30.255   1.8538   9.1421   0.8233   9.3479   1.7626   8.9617   1.5448   30.574   2.7581   29.936   2.4776 0.6382294 3.707527 
1 1 1    2   23    7 o   39.765   1.6406   15.831   0.9478   16.478   1.8617   15.161   1.9310   40.593   2.2317   38.937   2.4053 1.656017 3.281207 
1 1 1    2   23    8 o   44.203   1.5768   19.542   1.0099   20.577   2.0399   18.527   2.0003   45.362   2.1953   43.043   2.2640 2.318630 3.153617 
1 1 1    2   23    9 o   6.4105   11.813   0.7318   1.0647   1.6438   1.3269  -2.9707   5.3869   12.821   4.4147   0.0000   23.210 12.82107 23.62584 
1 1 1    2   23   10 o   9.1879   9.7918   0.7540   1.7649  -0.8318   2.8321   3.3767   4.6838   0.0000   16.829   18.376   10.015 -18.37585 19.58352 
1 1 1    2   23   11 o   69.205   2.4175   47.864   2.3014   47.739   3.8718   48.046   5.6741   69.094   2.7473   69.316   3.9787 -0.2217865 4.835060 
1 1 1    2   23   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   13 o   29.631   3.0976   8.9305   1.3504   7.7338   3.0301   9.8925   2.4360   27.810   4.9987   31.452   3.6596 -3.642677 6.195164 
1 1 1    2   23   14 o   33.206   1.6291   11.021   0.7690   11.061   1.7923   10.992   1.3467   33.258   2.5935   33.154   1.9724 0.1043739 3.258268 
1 1 1    2   23   15 o   19.341   3.9929   3.7164   1.2411   2.9509   2.2875   4.6244   2.7133   17.178   5.7093   21.504   5.5837 -4.326239 7.985810 
1 1 1    2   23   16 o   50.506   5.4329   25.509   5.7830   25.509   5.7830  ?   ?    50.506   5.4329  ?   ?       ?      ? 
1 1 1    2   23   17 o   31.490   3.1832   10.289   1.3536   8.6151   3.5748   11.309   2.1785   29.351   5.5625   33.628   3.0966 -4.276705 6.366333 
1 1 1    2   23   18 o   19.005   3.0072   3.6020   0.8962   3.1985   1.7032   4.0501   1.8914   17.884   4.2555   20.125   4.2503 -2.240534 6.014462 
1 1 1    2   23   19 o   41.888   2.0537   17.605   1.1593   17.299   3.0202   17.795   1.8815   41.593   3.4847   42.184   2.1741 -0.5910034 4.107307 
1 1 1    2   23   20 o   64.884   1.9151   42.148   1.7073   41.838   4.1689   42.362   2.8915   64.682   3.1461   65.086   2.1846 -0.4044342 3.830213 
1 1 1    2   23   21 o   22.904   1.6141   5.2780   0.5446   6.0999   1.0893   4.4561   1.0893   24.698   2.1146   21.109   2.4391 3.588503 3.228166 
1 1 1    2   23   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   24    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   24    1 f   21.984   5.3469   4.7525   1.9149   6.4267   4.4066   3.4658   3.3866   25.351   7.5630   18.617   7.5604 6.734087 10.69390 
1 1 1    2   24    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   24    3 o   27.368   2.6754   7.5258   1.0479   7.6744   1.7626   7.3080   2.5845   27.703   3.0170   27.033   4.4191 0.6693764 5.350780 
1 1 1    2   24    4 o   20.246   3.2641   4.1207   0.9734   4.1986   1.6042   4.0006   2.4756   20.491   3.5985   20.001   5.4469 0.4891052 6.528231 
1 1 1    2   24    5 o   32.534   2.0030   10.592   0.9593   10.774   1.8518   10.398   1.9904   32.823   2.7090   32.245   2.9513 0.5783005 4.006065 
1 1 1    2   24    6 o   12.915   8.3996   1.7593   2.1543   2.1884   3.8619   1.2180   4.8720   14.793   9.8042   11.036   13.642 3.757064 16.79924 
1 1 1    2   24    7 o   17.967   11.670   0.0000   0.0000  ?   ?    3.2282   5.5552  ?   ?    17.967   11.670      ?      ? 
1 1 1    3    0    1 o  118.839   1.1444  141.228   2.7331  141.228   2.7331  141.228   2.7331  118.839   1.1444  118.839   1.1444 -0.000000 0.000000 
1 1 1    3    0    2 o   99.037   1.1136   98.083   2.2181   98.083   2.2181   98.083   2.2181   99.037   1.1136   99.037   1.1136 -0.000000 0.000000 
1 1 1    3    0    3 o  179.506   1.9587  322.224   7.0703  322.224   7.0703  322.224   7.0703  179.506   1.9587  179.506   1.9587 -0.000000 0.000000 
1 1 1    3    0    4 o  107.794   1.2195  116.195   2.6439  116.195   2.6439  116.195   2.6439  107.794   1.2195  107.794   1.2195 -0.000000 0.000000 
1 1 1    3    0    5 f   83.494   1.1718   69.713   1.9706   69.713   1.9706   69.713   1.9706   83.494   1.1718   83.494   1.1718 -0.000000 0.000000 
1 1 1    3    0    6 o   20.778   0.6568   4.3174   0.2773   4.3174   0.2773   4.3174   0.2773   20.778   0.6568   20.778   0.6568 -0.000000 0.000000 
1 1 1    3    0    7 o  305.119   4.0158  930.974   24.667  930.974   24.667  930.974   24.667  305.119   4.0158  305.119   4.0158 -0.000000 0.000000 
1 1 1    3    0    8 o   60.095   1.0212   36.114   1.2378   36.114   1.2378   36.114   1.2378   60.095   1.0212   60.095   1.0212 -0.000000 0.000000 
1 1 1    3    0    9 o  209.129   2.7940  437.350   11.764  437.350   11.764  437.350   11.764  209.129   2.7940  209.129   2.7940 -0.000000 0.000000 
1 1 1    3    0   10 f   96.807   1.1945   93.716   2.3271   93.716   2.3271   93.716   2.3271   96.807   1.1945   96.807   1.1945 -0.000000 0.000000 
1 1 1    3    0   11 o   91.965   1.1237   84.576   2.0795   84.576   2.0795   84.576   2.0795   91.965   1.1237   91.965   1.1237 -0.000000 0.000000 
1 1 1    3    0   12 o  192.048   2.1331  368.825   8.2388  368.825   8.2388  368.825   8.2388  192.048   2.1331  192.048   2.1331 -0.000000 0.000000 
1 1 1    3    0   13 o   28.286   0.6917   8.0011   0.3961   8.0011   0.3961   8.0011   0.3961   28.286   0.6917   28.286   0.6917 -0.000000 0.000000 
1 1 1    3    0   14 o   66.471   0.9907   44.185   1.3269   44.185   1.3269   44.185   1.3269   66.471   0.9907   66.471   0.9907 -0.000000 0.000000 
1 1 1    3    0   15 o  142.835   1.6611  204.019   4.7730  204.019   4.7730  204.019   4.7730  142.835   1.6611  142.835   1.6611 -0.000000 0.000000 
1 1 1    3    0   16 o  123.610   1.4257  152.794   3.5451  152.794   3.5451  152.794   3.5451  123.610   1.4257  123.610   1.4257 -0.000000 0.000000 
1 1 1    3    0   17 o  172.946   1.9614  299.102   6.8228  299.102   6.8228  299.102   6.8228  172.946   1.9614  172.946   1.9614 -0.000000 0.000000 
1 1 1    3    0   18 o  198.411   2.2308  393.670   8.9023  393.670   8.9023  393.670   8.9023  198.411   2.2308  198.411   2.2308 -0.000000 0.000000 
1 1 1    3    0   19 o  105.599   1.2723  111.511   2.7034  111.511   2.7034  111.511   2.7034  105.599   1.2723  105.599   1.2723 -0.000000 0.000000 
1 1 1    3    0   20 o  288.842   3.1472  834.297   18.280  834.297   18.280  834.297   18.280  288.842   3.1472  288.842   3.1472 -0.000000 0.000000 
1 1 1    3    0   21 o   58.526   0.9150   34.252   1.0794   34.252   1.0794   34.252   1.0794   58.526   0.9150   58.526   0.9150 -0.000000 0.000000 
1 1 1    3    0   22 o   29.318   1.1755   8.5953   0.7031   8.5953   0.7031   8.5953   0.7031   29.318   1.1755   29.318   1.1755 -0.000000 0.000000 
1 1 1    3    0   23 o   91.149   1.2195   83.081   2.2379   83.081   2.2379   83.081   2.2379   91.149   1.2195   91.149   1.2195 -0.000000 0.000000 
1 1 1    3    0   24 f   82.666   1.1184   68.336   1.8617   68.336   1.8617   68.336   1.8617   82.666   1.1184   82.666   1.1184 -0.000000 0.000000 
1 1 1    3    0   25 o  116.240   1.6663  135.118   3.9015  135.118   3.9015  135.118   3.9015  116.240   1.6663  116.240   1.6663 -0.000000 0.000000 
1 1 1    3    0   26 o   34.529   1.7345   11.922   1.2279   11.922   1.2279   11.922   1.2279   34.529   1.7345   34.529   1.7345 -0.000000 0.000000 
1 1 1    3    0   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   29 o   0.0000   11.302  -2.2776   1.2774  -2.2776   1.2774  -2.2776   1.2774   0.0000   11.302   0.0000   11.302 -0.000000 0.000000 
1 1 1    3    0   30 o  174.581   2.0526  304.786   7.2090  304.786   7.2090  304.786   7.2090  174.581   2.0526  174.581   2.0526 -0.000000 0.000000 
1 1 1    3    0   31 o  125.427   1.6432  157.320   4.1491  157.320   4.1491  157.320   4.1491  125.427   1.6432  125.427   1.6432 -0.000000 0.000000 
1 1 1    3    0   32 o   31.547   1.6518   9.9519   1.0695   9.9519   1.0695   9.9519   1.0695   31.547   1.6518   31.547   1.6518 -0.000000 0.000000 
1 1 1    3    0   33 o  485.504   5.1523  2357.14   50.294  2357.14   50.294  2357.14   50.294  485.504   5.1523  485.504   5.1523 -0.000000 0.000000 
1 1 1    3    0   34 f   89.576   1.3441   80.239   2.4261   80.239   2.4261   80.239   2.4261   89.576   1.3441   89.576   1.3441 -0.000000 0.000000 
1 1 1    3    0   35 o  159.733   1.9441  255.145   6.2484  255.145   6.2484  255.145   6.2484  159.733   1.9441  159.733   1.9441 -0.000000 0.000000 
1 1 1    3    0   36 o  159.885   1.9881  255.631   6.3970  255.631   6.3970  255.631   6.3970  159.885   1.9881  159.885   1.9881 -0.000000 0.000000 
1 1 1    3    0   37 o  192.455   2.2635  370.389   8.7636  370.389   8.7636  370.389   8.7636  192.455   2.2635  192.455   2.2635 -0.000000 0.000000 
1 1 1    3    0   38 o   75.582   1.4405   57.127   2.1983   57.127   2.1983   57.127   2.1983   75.582   1.4405   75.582   1.4405 -0.000000 0.000000 
1 1 1    3    0   39 o  159.099   1.9825  253.125   6.3474  253.125   6.3474  253.125   6.3474  159.099   1.9825  159.099   1.9825 -0.000000 0.000000 
1 1 1    3    0   40 o   11.941   4.7694   1.4259   1.3665   1.4259   1.3665   1.4259   1.3665   11.941   4.7694   11.941   4.7694 -0.000000 0.000000 
1 1 1    3    0   41 o  151.936   1.8785  230.845   5.7434  230.845   5.7434  230.845   5.7434  151.936   1.8785  151.936   1.8785 -0.000000 0.000000 
1 1 1    3    0   42 o  137.318   1.7377  188.562   4.8027  188.562   4.8027  188.562   4.8027  137.318   1.7377  137.318   1.7377 -0.000000 0.000000 
1 1 1    3    0   43 o   65.458   1.4291   42.848   1.8914   42.848   1.8914   42.848   1.8914   65.458   1.4291   65.458   1.4291 -0.000000 0.000000 
1 1 1    3    0   44 o   66.635   1.5207   44.402   2.0498   44.402   2.0498   44.402   2.0498   66.635   1.5207   66.635   1.5207 -0.000000 0.000000 
1 1 1    3    0   45 o   68.634   1.7663   47.106   2.4558   47.106   2.4558   47.106   2.4558   68.634   1.7663   68.634   1.7663 -0.000000 0.000000 
1 1 1    3    0   46 o   42.790   2.2768   18.310   2.0003   18.310   2.0003   18.310   2.0003   42.790   2.2768   42.790   2.2768 -0.000000 0.000000 
1 1 1    3    0   47 o  162.721   2.1973  264.780   7.1990  264.780   7.1990  264.780   7.1990  162.721   2.1973  162.721   2.1973 -0.000000 0.000000 
1 1 1    3    0   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   49 o   0.0000   14.760  -3.9907   2.1785  -3.9907   2.1785  -3.9907   2.1785   0.0000   14.760   0.0000   14.760 -0.000000 0.000000 
1 1 1    3    0   50 o  267.597   3.1290  716.083   16.844  716.083   16.844  716.083   16.844  267.597   3.1290  267.597   3.1290 -0.000000 0.000000 
1 1 1    3    0   51 f  178.027   2.3101  316.936   8.2784  316.936   8.2784  316.936   8.2784  178.027   2.3101  178.027   2.3101 -0.000000 0.000000 
1 1 1    3    0   52 o   21.596   4.5997   4.6640   2.1983   4.6640   2.1983   4.6640   2.1983   21.596   4.5997   21.596   4.5997 -0.000000 0.000000 
1 1 1    3    0   53 o   41.174   2.5316   16.953   2.1488   16.953   2.1488   16.953   2.1488   41.174   2.5316   41.174   2.5316 -0.000000 0.000000 
1 1 1    3    0   54 o   36.886   3.2032   13.606   2.4657   13.606   2.4657   13.606   2.4657   36.886   3.2032   36.886   3.2032 -0.000000 0.000000 
1 1 1    3    0   55 o  111.248   1.9851  123.760   4.4561  123.760   4.4561  123.760   4.4561  111.248   1.9851  111.248   1.9851 -0.000000 0.000000 
1 1 1    3    0   56 o   91.160   4.0904   83.101   7.6249   83.101   7.6249   83.101   7.6249   91.160   4.0904   91.160   4.0904 -0.000000 0.000000 
1 1 1    3    0   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   58 o  301.321   3.5464  907.942   21.498  907.942   21.498  907.942   21.498  301.321   3.5464  301.321   3.5464 -0.000000 0.000000 
1 1 1    3    0   59 o  113.031   2.1006  127.761   4.7928  127.761   4.7928  127.761   4.7928  113.031   2.1006  113.031   2.1006 -0.000000 0.000000 
1 1 1    3    0   60 o   76.759   2.3319   58.919   3.6342   58.919   3.6342   58.919   3.6342   76.759   2.3319   76.759   2.3319 -0.000000 0.000000 
1 1 1    3    0   61 o   28.841   5.2986   8.3180   3.3371   8.3180   3.3371   8.3180   3.3371   28.841   5.2986   28.841   5.2986 -0.000000 0.000000 
1 1 1    3    0   62 o   60.037   2.6782   36.045   3.2876   36.045   3.2876   36.045   3.2876   60.037   2.6782   60.037   2.6782 -0.000000 0.000000 
1 1 1    3    0   63 o  139.684   2.3062  195.117   6.4960  195.117   6.4960  195.117   6.4960  139.684   2.3062  139.684   2.3062 -0.000000 0.000000 
1 1 1    3    0   64 o   35.421   5.1840   12.546   3.9412   12.546   3.9412   12.546   3.9412   35.421   5.1840   35.421   5.1840 -0.000000 0.000000 
1 1 1    3    0   65 o   17.689   8.0875   3.1292   3.5154   3.1292   3.5154   3.1292   3.5154   17.689   8.0875   17.689   8.0875 -0.000000 0.000000 
1 1 1    3    0   66 o   22.823   7.2126   5.2087   3.8124   5.2087   3.8124   5.2087   3.8124   22.823   7.2126   22.823   7.2126 -0.000000 0.000000 
1 1 1    3    0   67 o   90.517   2.9601   81.933   5.4463   81.933   5.4463   81.933   5.4463   90.517   2.9601   90.517   2.9601 -0.000000 0.000000 
1 1 1    3    0   68 o   31.104   5.2412   9.6746   3.5352   9.6746   3.5352   9.6746   3.5352   31.104   5.2412   31.104   5.2412 -0.000000 0.000000 
1 1 1    3    0   69 o   25.036   7.7871   6.2682   4.5056   6.2682   4.5056   6.2682   4.5056   25.036   7.7871   25.036   7.7871 -0.000000 0.000000 
1 1 1    3    0   70 o   36.765   6.6448   13.517   5.3275   13.517   5.3275   13.517   5.3275   36.765   6.6448   36.765   6.6448 -0.000000 0.000000 
1 1 1    3    0   71 o   0.0000   17.236  -0.8714   2.9707  -0.8714   2.9707  -0.8714   2.9707   0.0000   17.236   0.0000   17.236 -0.000000 0.000000 
1 1 1    3    0   72 o   35.041   6.2646   12.279   4.7829   12.279   4.7829   12.279   4.7829   35.041   6.2646   35.041   6.2646 -0.000000 0.000000 
1 1 1    3    1    0 o  169.233   1.8448  286.397   6.2781  286.397   6.2781  286.397   6.2781  169.233   1.8448  169.233   1.8448 -0.000000 0.000000 
1 1 1    3    1    1 o  146.276   1.0430  213.791   2.1661  207.455   4.1887  220.576   4.4858  144.033   1.4468  148.518   1.5026 -4.484924 2.085912 
1 1 1    3    1    2 o  102.032   0.7509  104.078   1.0889  102.153   2.1389  106.075   2.2181  101.071   1.0526  102.993   1.0713 -1.921631 1.501896 
1 1 1    3    1    3 o  235.022   1.6468  552.287   5.4999  559.446   11.140  545.306   10.863  236.526   2.3434  233.518   2.3145 3.008377 3.293638 
1 1 1    3    1    4 o  125.569   1.4349  152.977   2.4823  191.681   6.1791  126.988   4.1491  138.449   2.2138  112.689   1.8262 25.75970 2.869836 
1 1 1    3    1    5 o  240.496   1.8266  578.289   6.2446  569.537   12.309  587.302   12.675  238.650   2.5650  242.343   2.6012 -3.693375 3.653134 
1 1 1    3    1    6 o  303.789   2.2824  922.854   9.8575  918.715   19.597  927.043   19.835  303.103   3.2156  304.474   3.2399 -1.370667 4.564822 
1 1 1    3    1    7 o  362.919   2.8463  1316.72   14.631  1309.78   27.776  1324.45   30.915  361.909   3.8173  363.930   4.2229 -2.020477 5.692553 
1 1 1    3    1    8 f  239.497   2.0011  573.562   6.8173  577.558   13.754  569.636   13.517  240.324   2.8448  238.670   2.8151 1.653870 4.002199 
1 1 1    3    1    9 o  148.594   1.1878  220.762   2.5096  224.091   5.0997  217.536   4.9413  149.697   1.6938  147.491   1.6657 2.205811 2.375598 
1 1 1    3    1   10 o  214.666   1.6610  460.803   5.0699  458.244   10.081  463.393   10.199  214.066   2.3418  215.266   2.3561 -1.199371 3.321935 
1 1 1    3    1   11 o   68.438   0.8293   46.838   0.8095   47.106   1.6240   46.571   1.6141   68.634   1.1731   68.243   1.1725 0.3906708 1.658589 
1 1 1    3    1   12 o  158.391   1.2715  250.875   2.8643  251.660   5.7434  250.095   5.7137  158.638   1.8000  158.144   1.7963 0.4938965 2.542963 
1 1 1    3    1   13 o   59.760   0.5964   35.715   0.5075   35.332   1.0199   36.094   1.0100   59.441   0.8519   60.078   0.8348 -0.6379623 1.192707 
1 1 1    3    1   14 o  102.299   0.8641  104.638   1.2573  105.669   2.5548  103.639   2.4756  102.795   1.2353  101.803   1.2087 0.9921875 1.728240 
1 1 1    3    1   15 o  236.888   1.8593  561.164   6.2633  564.130   12.527  558.198   12.527  237.514   2.6225  236.262   2.6363 1.251968 3.718549 
1 1 1    3    1   16 o  108.770   0.9326  118.308   1.4432  118.086   2.8717  118.532   2.9014  108.668   1.3134  108.872   1.3244 -0.2048340 1.865231 
1 1 1    3    1   17 o  391.694   2.7421  1534.25   15.264  1535.86   30.460  1532.62   30.598  391.901   3.8671  391.487   3.8887 0.4133606 5.484157 
1 1 1    3    1   18 o  181.988   1.3549  331.191   3.5054  333.404   7.0406  328.997   6.9812  182.594   1.9179  181.383   1.9143 1.210678 2.709781 
1 1 1    3    1   19 o  291.818   2.0765  851.576   8.6125  851.726   17.290  851.429   17.161  291.843   2.9473  291.793   2.9259 0.5090332E-01 4.152992 
1 1 1    3    1   20 o   33.926   0.7165   11.555   0.3465   13.388   0.7031   9.7737   0.6833   36.590   0.9485   31.263   1.0743 5.326809 1.433083 
1 1 1    3    1   21 o  354.043   2.4842  1253.46   12.498  1253.29   24.786  1253.64   25.212  354.018   3.4835  354.068   3.5425 -0.5035400E-01 4.968329 
1 1 1    3    1   22 o  349.922   2.4586  1224.45   12.227  1226.29   24.568  1222.62   24.340  350.185   3.4904  349.660   3.4634 0.5249634 4.917142 
1 1 1    3    1   23 o  101.739   0.8450  103.501   1.2228  102.807   2.4162  104.213   2.4756  101.394   1.1846  102.085   1.2054 -0.6910553 1.690032 
1 1 1    3    1   24 o  177.912   1.3077  316.525   3.3074  316.560   6.6148  316.491   6.6148  177.921   1.8493  177.902   1.8495 0.1948547E-01 2.615450 
1 1 1    3    1   25 o  305.376   2.7029  932.826   11.710  926.211   24.469  938.896   22.459  304.337   3.9938  306.414   3.6431 -2.076935 5.405804 
1 1 1    3    1   26 o   61.489   0.7983   37.801   0.7004   37.164   1.3764   38.461   1.4259   60.962   1.1187   62.017   1.1392 -1.054829 1.596603 
1 1 1    3    1   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   29 o  260.280   1.9505  677.599   7.2017  681.177   13.893  673.750   14.953  260.994   2.6481  259.567   2.8645 1.426697 3.901024 
1 1 1    3    1   30 o  157.843   1.3308  249.037   2.9849  245.372   5.7830  252.947   6.1692  156.643   1.8352  159.043   1.9278 -2.399643 2.661616 
1 1 1    3    1   31 o  184.908   1.5108  341.918   3.9733  345.782   7.9516  338.058   7.9417  185.952   2.1259  183.864   2.1471 2.088577 3.021558 
1 1 1    3    1   32 o  293.488   2.1226  861.343   8.8550  864.123   17.795  858.588   17.626  293.960   3.0113  293.017   2.9924 0.9430542 4.245301 
1 1 1    3    1   33 o  243.711   1.7999  593.952   6.2360  595.422   12.467  592.481   12.477  244.013   2.5414  243.409   2.5496 0.6033783 3.599880 
1 1 1    3    1   34 o  358.905   2.5527  1288.13   13.022  1284.90   26.053  1291.36   26.033  358.454   3.6159  359.355   3.6042 -0.9008484 5.105341 
1 1 1    3    1   35 o  129.217   1.0801  166.973   1.9854  169.391   3.9808  164.568   3.9610  130.150   1.5204  128.284   1.5346 1.866028 2.160279 
1 1 1    3    1   36 o   80.419   0.8363   64.641   0.9570   65.772   1.9805   63.583   1.8518   81.100   1.2120   79.739   1.1528 1.360641 1.672658 
1 1 1    3    1   37 o   66.405   0.8465   44.096   0.8021   44.888   1.6141   43.313   1.5943   66.998   1.1939   65.813   1.2003 1.185509 1.692979 
1 1 1    3    1   38 o  223.483   1.6705  499.444   5.3076  498.348   10.586  500.547   10.645  223.237   2.3585  223.729   2.3665 -0.4918365 3.341074 
1 1 1    3    1   39 o   91.850   0.9330   84.371   1.2205   83.220   2.4459   85.517   2.4360   91.225   1.3309   92.475   1.3079 -1.250595 1.865935 
1 1 1    3    1   40 o  210.457   1.5844  442.926   4.7408  445.341   9.4766  440.509   9.4865  211.031   2.2335  209.883   2.2479 1.148056 3.168848 
1 1 1    3    1   41 o  117.585   1.0460  138.264   1.7502  138.683   3.4856  137.842   3.5154  117.764   1.4707  117.406   1.4877 0.3579178 2.091950 
1 1 1    3    1   42 o   49.450   1.0807   24.450   0.7673   24.756   1.5547   24.152   1.5151   49.755   1.5385   49.145   1.5180 0.6107635 2.161339 
1 1 1    3    1   43 o   96.036   0.9899   92.217   1.3538   93.063   2.7529   91.399   2.6637   96.469   1.4164   95.603   1.3831 0.8661346 1.979715 
1 1 1    3    1   44 o   20.996   2.5576   4.4858   0.8068   3.1688   1.5844   5.8523   1.6438   17.801   4.0007   24.192   3.1875 -6.390533 5.115224 
1 1 1    3    1   45 o  101.438   1.0299  102.911   1.4877  104.173   2.9509  101.628   3.0004  102.065   1.4355  100.811   1.4773 1.254417 2.059894 
1 1 1    3    1   46 f  249.780   1.8780  623.889   6.6691  627.644   13.398  620.168   13.279  250.528   2.6598  249.032   2.6520 1.496582 3.756050 
1 1 1    3    1   47 o  227.423   2.0688  517.203   6.6963  519.193   13.457  515.232   13.329  227.858   2.9341  226.987   2.9172 0.8708344 4.137558 
1 1 1    3    1   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   49 o  264.672   1.9770  700.504   7.4390  702.823   14.953  698.209   14.804  265.108   2.8053  264.236   2.7866 0.8717346 3.954066 
1 1 1    3    1   50 o  102.510   1.1826  105.093   1.7275  105.609   3.3965  104.560   3.5154  102.766   1.6395  102.254   1.7047 0.5119781 2.365147 
1 1 1    3    1   51 o  375.208   2.7357  1407.79   14.591  1416.10   29.291  1399.55   29.073  376.311   3.8720  374.105   3.8658 2.206329 5.471409 
1 1 1    3    1   52 o  141.627   1.3274  200.577   2.6757  200.058   5.2879  201.108   5.4166  141.442   1.8571  141.812   1.8971 -0.3705750 2.654755 
1 1 1    3    1   53 o  145.176   1.3108  210.760   2.7083  209.109   5.4067  212.417   5.4265  144.606   1.8575  145.745   1.8499 -1.139099 2.621560 
1 1 1    3    1   54 o   46.601   1.9279   21.722   1.3071   20.815   2.6043   22.637   2.6241   45.623   2.7701   47.578   2.6821 -1.954948 3.855778 
1 1 1    3    1   55 o  136.767   1.3650  187.051   2.6588  186.522   5.3077  187.581   5.3275  136.573   1.9295  136.960   1.9313 -0.3873749 2.730017 
1 1 1    3    1   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   58 o   90.407   1.5383   81.732   1.9903   82.041   4.0105   81.427   3.9511   90.577   2.1874   90.237   2.1633 0.3395462 3.076509 
1 1 1    3    1   59 o   79.754   1.5098   63.595   1.7245   64.158   3.5352   63.059   3.3668   80.098   2.1772   79.409   2.0923 0.6891022 3.019598 
1 1 1    3    1   60 o  213.914   1.9643  457.563   5.9806  451.966   11.863  463.254   12.061  212.595   2.7720  215.233   2.7839 -2.638611 3.928598 
1 1 1    3    1   61 o  139.499   1.6243  194.609   3.2304  193.810   6.5158  195.394   6.4069  139.216   2.3208  139.783   2.2732 -0.5678864 3.248662 
1 1 1    3    1   62 o  104.152   1.6439  108.476   2.4483  108.451   4.8720  108.501   4.9215  104.140   2.3135  104.164   2.3362 -0.2377319E-01 3.287835 
1 1 1    3    1   63 o   64.494   2.0754   41.597   1.9359   41.293   3.8916   41.897   3.8520   64.260   2.9599   64.728   2.9101 -0.4682999 4.150889 
1 1 1    3    1   64 o   31.950   3.7537   10.207   1.8368   10.457   3.7035   9.9618   3.6441   32.337   5.2932   31.562   5.3238 0.7748432 7.507383 
1 1 1    3    1   65 o   75.522   1.9387   57.094   2.1005   55.830   4.3868   58.256   4.0303   74.719   2.8800   76.326   2.5960 -1.606201 3.877343 
1 1 1    3    1   66 o   80.514   2.0002   64.887   2.3142   62.227   4.6937   67.475   4.5650   78.884   2.9210   82.143   2.7332 -3.259247 4.000349 
1 1 1    3    1   67 o   30.516   4.2928   9.2984   2.0241   9.5162   4.3670   9.1102   3.7728   30.848   6.4118   30.183   5.7098 0.6652279 8.585610 
1 1 1    3    1   68 o  147.776   2.0586  218.435   4.3395  216.308   8.9023  220.457   8.4666  147.074   2.9959  148.478   2.8243 -1.403854 4.117288 
1 1 1    3    1   69 o   31.790   4.3495   10.109   2.1439   9.7044   4.2778   10.516   4.2976   31.152   6.2410   32.429   6.0600 -1.277113 8.699051 
1 1 1    3    1   70 o   89.781   2.1265   80.454   2.7129   82.299   6.0009   78.932   4.9512   90.719   3.2492   88.844   2.7441 1.875015 4.252927 
1 1 1    3    1   71 o   90.180   2.1626   81.309   2.8044   79.150   5.5354   83.527   5.6840   88.966   3.0584   91.393   3.0585 -2.426750 4.325282 
1 1 1    3    1   72 o   36.437   4.5371   13.418   2.5150   15.883   4.9809   10.903   5.0799   39.854   5.8235   33.019   6.9591 6.835049 9.074237 
1 1 1    3    2    0 o  317.712   4.1863  1009.41   26.776  1009.41   26.776  1009.41   26.776  317.712   4.1863  317.712   4.1863 -0.000000 0.000000 
1 1 1    3    2    1 o  171.016   1.1784  292.350   2.8556  295.102   5.9910  289.843   5.4562  171.785   1.7350  170.248   1.5950 1.537323 2.356701 
1 1 1    3    2    2 o  239.012   1.7450  571.021   5.9100  565.982   11.269  576.577   12.428  237.904   2.3567  240.120   2.5740 -2.216537 3.489902 
1 1 1    3    2    3 o  127.499   0.8717  162.558   1.5794  161.033   3.1490  164.093   3.1688  126.899   1.2347  128.099   1.2309 -1.199959 1.743490 
1 1 1    3    2    4 o  245.446   1.7231  602.426   6.0106  599.115   11.962  605.770   12.081  244.768   2.4315  246.124   2.4421 -1.355560 3.446165 
1 1 1    3    2    5 o  172.699   1.2474  298.204   3.0617  293.814   6.0405  302.716   6.2088  171.410   1.7530  173.988   1.7752 -2.577393 2.494892 
1 1 1    3    2    6 o  113.038   0.8519  127.776   1.3690  128.147   2.7331  127.404   2.7430  113.202   1.2008  112.873   1.2086 0.3285141 1.703701 
1 1 1    3    2    7 o  187.906   1.6038  353.084   4.2877  356.180   8.6052  350.010   8.5458  188.727   2.2662  187.086   2.2701 1.641556 3.207676 
1 1 1    3    2    8 o  266.011   2.0147  707.620   7.6199  706.586   15.220  708.656   15.260  265.817   2.8476  266.206   2.8509 -0.3890076 4.029437 
1 1 1    3    2    9 o  109.019   0.8956  118.855   1.3888  117.858   2.7826  119.849   2.7727  108.563   1.2741  109.476   1.2591 -0.9128647 1.791261 
1 1 1    3    2   10 o  249.197   1.8998  620.992   6.7311  622.346   13.438  619.633   13.487  249.469   2.6789  248.924   2.6945 0.5443878 3.799542 
1 1 1    3    2   11 f  454.133   3.5451  2062.09   22.822  2068.31   47.888  2056.43   43.600  454.787   5.2348  453.479   4.7821 1.308319 7.090211 
1 1 1    3    2   12 o   95.960   0.8160   92.070   1.1138   93.429   2.2577   90.746   2.1983   96.659   1.1609   95.261   1.1469 1.398270 1.631943 
1 1 1    3    2   13 o  396.546   2.9619  1572.48   16.697  1571.21   33.193  1573.76   33.599  396.385   4.1651  396.706   4.2124 -0.3208618 5.923826 
1 1 1    3    2   14 o  198.374   1.5489  393.491   4.3688  396.502   8.8428  390.551   8.6349  199.124   2.2082  197.624   2.1727 1.500031 3.097891 
1 1 1    3    2   15 o  253.374   1.9590  641.982   7.0579  641.022   14.101  642.943   14.131  253.184   2.7696  253.563   2.7713 -0.3790894 3.917990 
1 1 1    3    2   16 o  124.105   1.0363  154.027   1.8294  154.814   3.6342  153.230   3.6837  124.424   1.4519  123.786   1.4791 0.6383286 2.072632 
1 1 1    3    2   17 o  274.729   2.1160  754.753   8.2658  753.325   16.438  756.197   16.626  274.468   2.9784  274.990   3.0066 -0.5226440 4.232057 
1 1 1    3    2   18 o   60.557   0.6285   36.662   0.5419   37.174   1.1091   36.173   1.0596   60.970   0.9028   60.144   0.8745 0.8257828 1.256915 
1 1 1    3    2   19 o  291.133   2.2384  847.579   9.2660  847.062   18.458  848.101   18.607  291.043   3.1539  291.222   3.1772 -0.1785889 4.476850 
1 1 1    3    2   20 o  454.256   3.3948  2063.49   21.924  2068.47   43.868  2058.50   43.828  454.805   4.7974  453.707   4.8046 1.097565 6.789600 
1 1 1    3    2   21 o  132.808   1.1257  176.394   2.1261  177.223   4.1887  175.540   4.3174  133.125   1.5640  132.492   1.6194 0.6337738 2.251394 
1 1 1    3    2   22 o  161.998   1.3290  262.435   3.0623  263.196   6.1098  261.671   6.1395  162.233   1.8722  161.762   1.8867 0.4706726 2.657968 
1 1 1    3    2   23 o  248.711   1.7885  618.556   6.3224  622.168   12.725  614.989   12.566  249.433   2.5378  247.990   2.5208 1.443283 3.576980 
1 1 1    3    2   24 o  239.318   1.7211  572.718   5.8547  577.558   11.764  567.923   11.655  240.324   2.4352  238.311   2.4329 2.013016 3.442295 
1 1 1    3    2   25 o  181.886   1.4596  330.817   3.7739  331.235   7.6942  330.414   7.4070  181.999   2.1017  181.773   2.0261 0.2259369 2.919286 
1 1 1    3    2   26 o  330.054   3.3353  1088.85   15.540  1095.89   33.757  1082.84   28.796  331.042   5.0600  329.065   4.3467 1.977173 6.670645 
1 1 1    3    2   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   28 o  355.901   3.5533  1266.36   17.857  1262.86   33.163  1270.45   38.689  355.368   4.6358  356.434   5.3865 -1.065643 7.106681 
1 1 1    3    2   29 o  224.537   1.8024  504.158   5.7556  500.893   11.447  507.459   11.576  223.807   2.5429  225.268   2.5549 -1.461960 3.604705 
1 1 1    3    2   30 o  117.453   0.9720  137.907   1.6233  140.684   3.3173  135.247   3.1787  118.610   1.3903  116.296   1.3587 2.314293 1.943934 
1 1 1    3    2   31 o   66.678   0.8485   44.432   0.8056   45.145   1.6834   43.779   1.5448   67.190   1.2413   66.165   1.1572 1.024727 1.697033 
1 1 1    3    2   32 o  257.156   1.8767  661.302   6.8597  663.144   13.646  659.441   13.794  257.516   2.6360  256.796   2.6719 0.7200928 3.753311 
1 1 1    3    2   33 o  144.975   1.1445  210.204   2.3590  212.347   4.6739  208.020   4.7631  145.721   1.5950  144.229   1.6419 1.492447 2.289048 
1 1 1    3    2   34 o   72.153   0.7993   52.065   0.8219   52.582   1.6339   51.542   1.6537   72.513   1.1180   71.793   1.1426 0.7205200 1.598599 
1 1 1    3    2   35 o   84.088   0.8764   70.713   1.0494   70.357   2.1290   71.060   2.0696   83.879   1.2596   84.297   1.2188 -0.4180603 1.752733 
1 1 1    3    2   36 o  186.574   1.4111  348.096   3.7431  347.188   7.4565  349.010   7.5159  186.330   1.9903  186.818   2.0008 -0.4882813 2.822149 
1 1 1    3    2   37 o   97.426   1.0085   94.973   1.3984   92.538   2.8420   97.331   2.7529   96.197   1.4660   98.656   1.3855 -2.459686 2.017090 
1 1 1    3    2   38 o   48.136   1.0048   23.182   0.6919   22.924   1.4458   23.419   1.3269   47.879   1.4867   48.393   1.3521 -0.5142937 2.009590 
1 1 1    3    2   39 o  169.252   1.3494  286.462   3.2480  285.952   6.4960  286.972   6.4960  169.101   1.9100  169.402   1.9066 -0.3013153 2.698705 
1 1 1    3    2   40 o  194.733   1.4976  379.179   4.1457  376.955   8.1695  381.470   8.4170  194.153   2.0926  195.313   2.1430 -1.159409 2.995236 
1 1 1    3    2   41 o   58.058   1.0362   33.706   0.8615   33.371   1.7131   34.044   1.7329   57.768   1.4642   58.348   1.4666 -0.5799103 2.072369 
1 1 1    3    2   42 o  160.379   1.2754  257.167   2.9077  259.908   5.9315  254.531   5.7038  161.217   1.8292  159.540   1.7777 1.676346 2.550726 
1 1 1    3    2   43 o   46.063   1.2095   21.226   0.8021   22.033   1.6042   20.419   1.6042   46.939   1.6788   45.187   1.7415 1.752045 2.418902 
1 1 1    3    2   44 o   51.754   1.1915   26.779   0.8858   27.083   1.8121   26.489   1.7329   52.041   1.7129   51.467   1.6568 0.5740051 2.383075 
1 1 1    3    2   45 o  108.009   1.0910  116.655   1.6784  115.799   3.3371  117.522   3.3767  107.610   1.5395  108.407   1.5464 -0.7976303 2.182094 
1 1 1    3    2   46 o  214.045   1.6140  458.153   4.9116  457.382   9.8034  458.927   9.8430  213.865   2.2798  214.226   2.2852 -0.3608551 3.227914 
1 1 1    3    2   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   49 o  170.157   1.4317  289.490   3.4650  293.121   7.0406  285.971   6.8228  171.208   2.0440  169.107   2.0054 2.100861 2.863458 
1 1 1    3    2   50 o  333.323   2.4311  1111.04   11.519  1112.74   23.053  1109.35   23.023  333.578   3.4377  333.069   3.4385 0.5094910 4.862158 
1 1 1    3    2   51 o   19.182   3.8093   3.8465   1.1304   5.1790   2.1983   2.4360   2.3271   22.757   4.4038   15.608   6.2168 7.149659 7.618532 
1 1 1    3    2   52 o   70.125   1.2768   49.174   1.2823   47.739   2.5449   50.631   2.5845   69.094   1.8177   71.155   1.7935 -2.061684 2.553590 
1 1 1    3    2   53 o   62.196   1.5752   38.714   1.4074   39.550   2.7331   37.827   2.9014   62.889   2.1366   61.504   2.3151 1.385139 3.150412 
1 1 1    3    2   54 f  148.849   1.5547  221.565   3.2913  221.447   6.8129  221.675   6.3672  148.811   2.2718  148.888   2.1231 -0.7650757E-01 3.109432 
1 1 1    3    2   55 o   99.174   1.3895   98.348   1.9679   98.994   3.9808   97.717   3.8916   99.496   1.9808   98.852   1.9492 0.6440201 2.778988 
1 1 1    3    2   56 o   47.467   6.7056   23.750   4.0256   25.875   6.0009   19.419   12.229   50.867   5.5912   44.067   12.190 6.800900 13.41118 
1 1 1    3    2   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   58 o  145.805   1.5905  212.574   3.3045  214.466   6.6841  210.723   6.5356  146.447   2.2646  145.163   2.2339 1.283600 3.181009 
1 1 1    3    2   59 o   52.091   2.0498   27.079   1.5468   25.994   2.9212   28.301   3.2876   50.984   2.7886   53.199   3.0050 -2.214622 4.099560 
1 1 1    3    2   60 o  161.045   1.6876  259.362   3.8718  257.165   7.7536  261.552   7.7338  160.364   2.3995  161.726   2.3736 -1.361969 3.375172 
1 1 1    3    2   61 o   73.865   1.6358   54.507   1.7164   55.176   3.7728   53.948   3.1490   74.281   2.4976   73.450   2.1132 0.8311768 3.271639 
1 1 1    3    2   62 f   84.867   1.5881   72.029   1.9307   71.723   3.9114   72.327   3.8124   84.689   2.2786   85.045   2.2126 -0.3558807 3.176142 
1 1 1    3    2   63 o   38.369   2.7446   14.706   1.5615   14.309   2.9905   15.141   3.2678   37.827   3.7655   38.911   3.9941 -1.083942 5.489191 
1 1 1    3    2   64 o   20.807   5.4222   4.3302   1.8887   4.0996   3.7431   4.5650   3.8124   20.247   7.7574   21.366   7.5779 -1.118423 10.84443 
1 1 1    3    2   65 o   31.299   3.5631   9.8108   1.6977   10.091   3.2579   9.5063   3.5451   31.766   4.7699   30.832   5.2944 0.9333248 7.126170 
1 1 1    3    2   66 o   23.754   6.2413   6.7590   2.0987   1.8418   4.2679   11.517   4.1293   13.571   11.147   33.936   5.6188 -20.36449 12.48261 
1 1 1    3    2   67 o   62.666   2.2649   39.290   2.0572   37.649   4.1194   40.927   4.1095   61.359   3.2697   63.974   3.1350 -2.615196 4.529833 
1 1 1    3    2   68 f   35.434   4.4099   12.616   2.3847   15.230   4.9017   10.140   4.6442   39.026   5.8427   31.843   6.6069 7.182037 8.819775 
1 1 1    3    2   69 o  106.004   2.0028  112.322   3.0400  114.323   6.2583  110.432   5.9117  106.922   2.8876  105.086   2.7761 1.835609 4.005627 
1 1 1    3    2   70 o   32.002   4.1111   10.213   2.0134   8.1299   3.7728   12.596   4.3174   28.513   5.9873   35.491   5.6351 -6.977709 8.222113 
1 1 1    3    2   71 o   8.5168   13.766   1.3932   2.8620  -0.3862   6.2385   2.9014   5.2879   0.0000   24.977   17.034   11.583 -17.03351 27.53229 
1 1 1    3    2   72 o  110.161   2.9048  121.195   4.5122  122.681   10.299  120.037   8.0308  110.761   4.5553  109.561   3.6057 1.200035 5.809601 
1 1 1    3    3    0 o   69.608   0.7851   48.452   1.0992   48.452   1.0992   48.452   1.0992   69.608   0.7851   69.608   0.7851 -0.000000 0.000000 
1 1 1    3    3    1 o  103.067   0.7469  106.228   1.0942  106.144   2.1785  106.312   2.1983  103.026   1.0519  103.108   1.0606 -0.8165741E-01 1.493763 
1 1 1    3    3    2 o  275.843   1.8755  761.032   7.3420  765.664   14.289  756.138   15.101  276.706   2.5701  274.980   2.7323 1.726715 3.751096 
1 1 1    3    3    3 o  142.231   0.9737  202.294   1.9681  202.999   3.9511  201.593   3.9214  142.478   1.3799  141.984   1.3743 0.4943085 1.947474 
1 1 1    3    3    4 o  178.530   1.2887  318.718   3.2701  321.026   6.5851  316.441   6.4960  179.172   1.8283  177.888   1.8166 1.284042 2.577351 
1 1 1    3    3    5 o  352.610   2.6459  1243.33   13.264  1241.22   26.509  1245.45   26.548  352.309   3.7423  352.910   3.7415 -0.6009827 5.291832 
1 1 1    3    3    6 o  108.696   1.0249  118.239   1.5842  113.531   3.1985  122.859   3.1391  106.551   1.4905  110.842   1.4071 -4.290878 2.049739 
1 1 1    3    3    7 o   34.055   0.6104   9.6428   0.2521   21.340   0.8615   4.8027   0.3565   46.195   0.9232   21.915   0.7988 24.27991 1.220834 
1 1 1    3    3    8 o  217.579   1.6573  473.403   5.1268  473.632   10.308  473.177   10.199  217.631   2.3556  217.526   2.3319 0.1046753 3.314605 
1 1 1    3    3    9 o  150.100   1.2013  225.188   2.5631  219.130   5.0007  231.558   5.2582  148.031   1.6796  152.170   1.7180 -4.139740 2.402609 
1 1 1    3    3   10 o  231.760   1.7707  537.126   5.8350  537.314   11.655  536.938   11.685  231.800   2.5006  231.719   2.5078 0.8119202E-01 3.541422 
1 1 1    3    3   11 o  162.361   1.4070  263.612   3.2505  264.186   6.4960  263.038   6.5059  162.538   1.9862  162.184   1.9935 0.3537445 2.814016 
1 1 1    3    3   12 o  246.336   1.9772  605.961   6.8849  619.980   14.814  593.788   12.863  248.994   2.9572  243.678   2.6253 5.316284 3.954370 
1 1 1    3    3   13 o  187.538   1.4777  351.576   3.9389  344.950   7.6942  358.526   8.0705  185.728   2.0599  189.348   2.1193 -3.619583 2.955428 
1 1 1    3    3   14 o  239.088   1.8344  571.621   6.2359  567.091   12.418  576.191   12.527  238.137   2.5931  240.040   2.5952 -1.903137 3.668725 
1 1 1    3    3   15 o  164.885   1.4109  271.871   3.3099  272.455   6.6148  271.286   6.6247  165.062   1.9917  164.708   1.9989 0.3543243 2.821811 
1 1 1    3    3   16 o  158.464   1.7110  251.888   3.8397  264.889   7.3575  237.697   8.0308  162.754   2.2448  154.174   2.5828 8.579865 3.422029 
1 1 1    3    3   17 o  313.432   2.5925  982.319   11.556  976.219   22.785  988.597   23.449  312.445   3.6253  314.420   3.7071 -1.974609 5.185072 
1 1 1    3    3   18 o   43.491   0.9225   18.911   0.5701   23.330   1.2081   14.963   1.0794   48.301   1.2348   38.681   1.3709 9.619774 1.845020 
1 1 1    3    3   19 f  100.185   0.9460  100.365   1.3491  101.005   2.7232   99.737   2.6736  100.501   1.3458   99.868   1.3297 0.6325836 1.891909 
1 1 1    3    3   20 o  406.085   3.3352  1649.05   19.265  1650.19   38.600  1647.91   38.461  406.225   4.7235  405.944   4.7099 0.2804565 6.670458 
1 1 1    3    3   21 o   77.473   0.8587   60.011   0.9480   61.761   1.9211   58.305   1.8716   78.588   1.2129   76.358   1.2158 2.230415 1.717357 
1 1 1    3    3   22 o  174.755   1.5450  305.382   3.8419  303.707   7.6249  307.083   7.7437  174.272   2.1741  175.238   2.1957 -0.9661407 3.089946 
1 1 1    3    3   23 o  380.790   3.1290  1450.02   16.948  1451.40   33.876  1448.63   33.916  380.972   4.4204  380.609   4.4297 0.3627625 6.257933 
1 1 1    3    3   24 o  186.650   1.9967  348.904   5.2892  359.368   10.170  337.563   11.021  189.570   2.6636  183.729   2.9753 5.841187 3.993375 
1 1 1    3    3   25 o  446.556   5.2743  1994.98   33.070  1985.67   73.535  2002.59   60.098  445.609   8.1761  447.503   6.6651 -1.894867 10.54858 
1 1 1    3    3   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   27 o  149.715   2.2503  224.061   4.8112  227.696   9.9024  220.626   9.3578  150.896   3.2463  148.535   3.1173 2.361252 4.500669 
1 1 1    3    3   28 o  265.560   2.4231  705.572   9.1179  711.755   17.339  698.714   19.230  266.787   3.2301  264.332   3.6129 2.455475 4.846247 
1 1 1    3    3   29 o  344.244   2.6079  1185.04   12.764  1185.93   25.509  1184.15   25.548  344.374   3.6839  344.115   3.6924 0.2588806 5.215816 
1 1 1    3    3   30 o  364.269   2.7761  1326.93   14.378  1323.48   28.846  1330.37   28.667  363.796   3.9432  364.742   3.9089 -0.9460144 5.552293 
1 1 1    3    3   31 o  131.129   1.2837  171.972   2.3959  170.480   4.8621  173.421   4.7234  130.568   1.8488  131.689   1.7814 -1.121414 2.567357 
1 1 1    3    3   32 o   91.386   0.9398   83.472   1.2209   84.616   2.5449   82.418   2.3469   91.987   1.3731   90.784   1.2835 1.202782 1.879523 
1 1 1    3    3   33 o  494.740   3.7307  2447.66   26.241  2451.96   52.750  2443.39   52.215  495.173   5.2981  494.306   5.2538 0.8666992 7.461349 
1 1 1    3    3   34 o  230.895   1.8462  533.099   6.0623  536.780   12.229  529.482   12.022  231.685   2.6244  230.105   2.5975 1.580399 3.692493 
1 1 1    3    3   35 o   61.218   0.9643   37.470   0.8440   36.728   1.6636   38.233   1.7131   60.604   1.3573   61.833   1.3701 -1.229343 1.928602 
1 1 1    3    3   36 o  242.253   1.9322  586.866   6.6569  587.609   13.319  586.123   13.309  242.406   2.7318  242.100   2.7332 0.3065796 3.864335 
1 1 1    3    3   37 o  101.676   1.0036  103.367   1.4530  101.757   2.8717  105.015   2.9410  100.875   1.4135  102.477   1.4251 -1.602104 2.007176 
1 1 1    3    3   38 o   16.406   2.1644   2.6985   0.5470   2.3469   1.0794   3.0598   1.1091   15.319   3.1906   17.492   2.9255 -2.172910 4.328792 
1 1 1    3    3   39 o  106.164   1.0806  112.714   1.6338  111.927   3.2876  113.492   3.2480  105.796   1.5425  106.532   1.5137 -0.7368698 2.161133 
1 1 1    3    3   40 f   39.435   1.2377   15.547   0.7053   14.982   1.3863   16.131   1.4358   38.707   1.7512   40.163   1.7494 -1.456409 2.475299 
1 1 1    3    3   41 o  276.961   2.1806  767.109   8.5872  763.802   17.329  770.357   17.022  276.370   3.1176  277.553   3.0497 -1.183441 4.361198 
1 1 1    3    3   42 o   60.709   1.0539   36.854   0.9159   37.292   1.8418   36.421   1.8220   61.068   1.4899   60.350   1.4911 0.7177010 2.107894 
1 1 1    3    3   43 o   80.448   0.9666   64.714   1.1090   65.633   2.2379   63.811   2.1983   81.014   1.3696   79.882   1.3643 1.132431 1.933209 
1 1 1    3    3   44 o   65.737   1.1340   43.215   1.0668   43.333   2.1092   43.095   2.1587   65.828   1.5830   65.647   1.6241 0.1807556 2.267973 
1 1 1    3    3   45 o  347.116   2.7053  1204.86   13.353  1210.24   26.915  1199.56   26.499  347.885   3.8471  346.346   3.8046 1.539063 5.410616 
1 1 1    3    3   46 o  167.978   1.5437  282.156   3.6909  280.466   7.3278  283.872   7.4367  167.471   2.1737  168.485   2.1927 -1.013947 3.087493 
1 1 1    3    3   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   48 o  112.023   1.3780  125.546   2.2006  128.771   4.3571  122.255   4.4462  113.477   1.9038  110.569   1.9926 2.908234 2.755928 
1 1 1    3    3   49 o   67.120   1.3301   45.058   1.2799   46.432   2.5647   43.689   2.5548   68.141   1.8566   66.098   1.9051 2.043343 2.660192 
1 1 1    3    3   50 o  134.686   1.3294  181.389   2.5495  179.818   5.0403  182.996   5.1592  134.096   1.8664  135.276   1.8936 -1.180023 2.658808 
1 1 1    3    3   51 o  237.850   1.9741  565.723   6.6792  565.011   13.339  566.437   13.378  237.700   2.7894  237.999   2.7941 -0.2997742 3.948152 
1 1 1    3    3   52 o  150.188   1.3988  225.554   2.9903  227.082   6.0306  224.052   5.9315  150.692   1.9878  149.684   1.9684 1.008774 2.797530 
1 1 1    3    3   53 o  120.101   1.3549  144.234   2.3194  143.238   4.5947  145.249   4.6838  119.682   1.9044  120.519   1.9278 -0.8368759 2.709805 
1 1 1    3    3   54 o  126.792   1.4019  160.674   2.5281  158.468   4.8522  163.073   5.2780  125.884   1.9127  127.700   2.0501 -1.815811 2.803812 
1 1 1    3    3   55 o  237.316   2.0150  563.195   6.8029  561.565   13.655  564.813   13.556  236.974   2.8639  237.658   2.8352 -0.6843109 4.029903 
1 1 1    3    3   56 o  165.740   2.4835  274.567   5.7990  273.386   10.546  276.010   12.883  165.344   3.1590  166.135   3.8331 -0.7916412 4.967018 
1 1 1    3    3   57 o  187.685   1.7963  352.217   4.7994  348.277   9.4766  356.259   9.7242  186.622   2.5219  188.748   2.5586 -2.126266 3.592594 
1 1 1    3    3   58 o   80.895   1.5290   65.440   1.7725   65.405   3.5649   65.475   3.5253   80.874   2.1747   80.916   2.1498 -0.4283905E-01 3.057940 
1 1 1    3    3   59 o  178.931   1.7436  320.186   4.4394  321.244   8.7042  319.085   9.0607  179.233   2.4120  178.630   2.5184 0.6032257 3.487114 
1 1 1    3    3   60 o   44.607   2.3891   19.866   1.5619   21.211   3.2579   18.626   3.0004   46.055   3.4106   43.158   3.3463 2.897007 4.778124 
1 1 1    3    3   61 o   94.672   1.5321   89.695   2.0699   91.459   4.0105   87.815   4.2778   95.634   2.0743   93.709   2.2554 1.924591 3.064200 
1 1 1    3    3   62 o   0.0000   13.507  -0.4979   1.8158  -0.5347   3.3965  -0.4555   3.9015   0.0000   18.430   0.0000   19.752 0.000000 27.01494 
1 1 1    3    3   63 o   55.421   2.1802   30.709   1.7544   28.479   3.4361   33.034   3.5847   53.366   3.1277   57.476   3.0381 -4.109562 4.360394 
1 1 1    3    3   64 o   63.987   2.2671   40.959   2.1011   40.214   4.2778   41.679   4.1293   63.414   3.2877   64.559   3.1225 -1.145203 4.534239 
1 1 1    3    3   65 o   59.640   2.3034   35.610   1.9915   34.401   4.0897   36.758   3.8817   58.652   3.3885   60.628   3.1209 -1.975826 4.606761 
1 1 1    3    3   66 o  107.990   1.7636  116.641   2.7214  115.828   5.5850  117.413   5.3077  107.624   2.5641  108.357   2.4221 -0.7335815 3.527219 
1 1 1    3    3   67 o   22.400   5.1262   5.1233   1.8514   3.9610   3.8520   6.1989   3.5649   19.902   8.0496   24.898   6.3494 -4.995436 10.25236 
1 1 1    3    3   68 o  128.079   1.8816  164.055   3.4363  163.736   7.1396  164.350   6.6247  127.960   2.7600  128.199   2.5582 -0.2396698 3.763290 
1 1 1    3    3   69 o   17.567   7.3326   3.1020   2.3517   3.5055   4.6739   2.6935   4.7333   18.723   9.8768   16.412   10.840 2.311104 14.66511 
1 1 1    3    3   70 o  113.004   2.0746  127.739   3.3559  129.533   6.5950  125.879   6.8327  113.813   2.8613  112.196   3.0047 1.616753 4.149175 
1 1 1    3    3   71 o   84.522   2.3690   71.283   2.8811   75.664   6.0801   67.336   5.4760   86.985   3.4274   82.059   3.2714 4.926483 4.738057 
1 1 1    3    4    0 o  109.828   1.1124  120.621   2.4558  120.621   2.4558  120.621   2.4558  109.828   1.1124  109.828   1.1124 -0.000000 0.000000 
1 1 1    3    4    1 o  168.728   1.1348  284.681   2.7206  282.545   5.4067  286.843   5.4760  168.091   1.6006  169.364   1.6090 -1.273544 2.269572 
1 1 1    3    4    2 o   26.148   0.4170   6.8358   0.1559   6.9515   0.3169   6.7237   0.3070   26.366   0.5942   25.930   0.5853 0.4355125 0.8340917 
1 1 1    3    4    3 o  286.029   1.8744  818.108   7.6172  824.068   15.309  812.205   15.161  287.066   2.6542  284.992   2.6475 2.073761 3.748898 
1 1 1    3    4    4 o  284.821   1.8616  811.206   7.5329  806.432   14.963  816.047   15.170  283.978   2.6223  285.665   2.6431 -1.687927 3.723237 
1 1 1    3    4    5 o   84.357   0.8424   69.909   0.9961   86.735   2.3073   57.127   1.7527   93.132   1.2306   75.582   1.1507 17.54932 1.684779 
1 1 1    3    4    6 o  102.942   0.8171  106.002   1.1956  108.065   2.3667  103.896   2.4162  103.954   1.1322  101.929   1.1784 2.024895 1.634149 
1 1 1    3    4    7 o  145.562   1.4119  210.040   2.8990  188.373   5.2483  236.776   6.4762  137.249   1.8988  153.875   2.0902 -16.62621 2.823875 
1 1 1    3    4    8 o  164.784   1.2006  271.431   2.8106  276.950   5.7632  266.177   5.4859  166.418   1.7226  163.149   1.6727 3.269089 2.401108 
1 1 1    3    4    9 o  252.857   1.7807  639.368   6.3994  641.250   12.804  637.487   12.794  253.229   2.5156  252.485   2.5210 0.7440796 3.561432 
1 1 1    3    4   10 o   98.037   0.7530   96.112   1.0496   95.974   2.0894   96.251   2.1092   97.966   1.0606   98.108   1.0691 -0.1414032 1.505986 
1 1 1    3    4   11 o  182.620   1.4280  333.487   3.7083  331.087   7.3674  335.919   7.4664  181.958   2.0133  183.281   2.0257 -1.323074 2.856031 
1 1 1    3    4   12 o  217.818   1.8406  474.449   5.7038  473.899   11.408  474.999   11.408  217.692   2.6045  217.945   2.6016 -0.2523041 3.681259 
1 1 1    3    4   13 o  377.231   3.0907  1423.04   16.584  1428.02   33.133  1418.05   33.203  377.891   4.3589  376.571   4.3831 1.320374 6.181494 
1 1 1    3    4   14 o  455.220   3.6923  2072.08   23.904  2048.87   47.333  2095.77   48.294  452.644   5.1987  457.796   5.2446 -5.152222 7.384585 
1 1 1    3    4   15 o  433.496   3.5508  1879.17   21.893  1875.43   43.521  1882.95   44.056  433.062   4.9960  433.930   5.0470 -0.8680420 7.101573 
1 1 1    3    4   16 o  285.729   2.2667  816.449   9.1841  817.216   17.597  815.612   19.211  285.870   3.0613  285.589   3.3438 0.2807312 4.533489 
1 1 1    3    4   17 o  357.167   2.8239  1274.11   14.272  1302.57   30.499  1249.07   26.826  360.912   4.2009  353.422   3.7750 7.489868 5.647811 
1 1 1    3    4   18 o  170.536   1.3394  290.835   3.2480  288.843   6.5158  292.814   6.4762  169.954   1.9062  171.118   1.8820 -1.164230 2.678715 
1 1 1    3    4   19 o  266.891   2.2392  712.315   8.5005  712.825   16.844  711.795   17.161  266.988   3.1360  266.795   3.1970 0.1929321 4.478311 
1 1 1    3    4   20 f  269.068   2.2404  723.959   8.5751  727.163   17.260  720.796   17.042  269.660   3.1815  268.476   3.1553 1.183197 4.480863 
1 1 1    3    4   21 o   53.473   0.7456   28.592   0.5693   28.489   1.1289   28.697   1.1487   53.375   1.0472   53.570   1.0616 -0.1944427 1.491202 
1 1 1    3    4   22 o  249.311   2.6798  621.283   9.5162  604.205   18.607  639.161   19.478  245.806   3.7561  252.816   3.8233 -7.010406 5.359672 
1 1 1    3    4   23 o  103.043   1.1197  106.142   1.6344  106.748   3.4955  105.609   3.0697  103.319   1.6780  102.766   1.4829 0.5525742 2.239323 
1 1 1    3    4   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   26 o  218.866   3.4959  476.807   9.6459  471.404   14.913  486.703   27.311  217.118   3.4076  220.613   6.1053 -3.495117 6.991838 
1 1 1    3    4   27 o  424.375   3.5145  1800.94   21.216  1798.24   42.402  1803.64   42.462  424.056   4.9705  424.693   4.9700 -0.6370239 7.028962 
1 1 1    3    4   28 f  117.275   1.1709  137.535   1.9557  137.356   3.9114  137.713   3.9114  117.199   1.6570  117.351   1.6549 -0.1519852 2.341865 
1 1 1    3    4   29 o  218.401   1.8849  476.956   5.8562  474.187   11.556  479.801   11.873  217.758   2.6375  219.044   2.6936 -1.285385 3.769850 
1 1 1    3    4   30 o  179.364   1.7050  321.849   4.3372  324.442   8.2784  318.996   9.1102  180.123   2.2835  178.605   2.5324 1.518234 3.409935 
1 1 1    3    4   31 o  173.950   1.5361  302.588   3.8025  303.093   7.6050  302.083   7.6050  174.096   2.1706  173.805   2.1742 0.2903290 3.072263 
1 1 1    3    4   32 o  202.960   1.6099  411.914   4.6465  408.821   9.2290  415.049   9.3578  202.193   2.2695  203.728   2.2838 -1.534439 3.219709 
1 1 1    3    4   33 o  251.699   1.9643  633.525   7.0307  634.061   14.101  632.991   14.022  251.806   2.7846  251.593   2.7713 0.2124481 3.928643 
1 1 1    3    4   34 o  264.361   2.0790  698.879   7.8155  703.031   15.606  694.713   15.656  265.147   2.9268  263.574   2.9533 1.573242 4.157911 
1 1 1    3    4   35 o  102.329   1.0243  104.704   1.4927  103.064   2.9608  106.372   3.0103  101.521   1.4479  103.137   1.4492 -1.616066 2.048573 
1 1 1    3    4   36 o  115.661   1.0990  133.774   1.8096  133.197   3.6045  134.356   3.6342  115.411   1.5512  115.912   1.5572 -0.5008545 2.197936 
1 1 1    3    4   37 o  155.227   1.3172  240.956   2.9088  239.559   5.8226  242.351   5.8127  154.777   1.8697  155.676   1.8559 -0.8994751 2.634370 
1 1 1    3    4   38 o  158.523   1.3361  251.265   3.0113  252.789   6.1593  249.808   5.8919  158.993   1.9253  158.053   1.8530 0.9401245 2.672189 
1 1 1    3    4   39 o  119.244   1.2597  142.363   2.1347  137.584   4.3967  146.872   4.1491  117.296   1.8594  121.191   1.6999 -3.894737 2.519346 
1 1 1    3    4   40 f  124.728   1.2086  155.561   2.1457  154.933   4.2184  156.210   4.3670  124.472   1.6831  124.984   1.7350 -0.5120773 2.417246 
1 1 1    3    4   41 o  103.587   1.1120  107.303   1.6413  107.174   3.2975  107.431   3.2678  103.525   1.5805  103.649   1.5646 -0.1242752 2.223961 
1 1 1    3    4   42 o  106.977   1.1144  114.445   1.6982  113.482   3.4064  115.403   3.3866  106.528   1.5870  107.426   1.5649 -0.8978882 2.228778 
1 1 1    3    4   43 o  188.899   1.6834  356.827   4.5253  357.170   9.0904  356.487   9.0112  188.989   2.3899  188.809   2.3714 0.1808472 3.366795 
1 1 1    3    4   44 o   86.830   1.1030   75.397   1.3665   74.585   2.7331   76.209   2.7331   86.363   1.5681   87.298   1.5516 -0.9351578 2.205967 
1 1 1    3    4   45 o   58.114   1.2391   34.060   1.0187   30.490   2.1686   37.223   1.9211   55.217   1.9300   61.011   1.5546 -5.793468 2.478210 
1 1 1    3    4   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   48 o   7.8355   8.5788   1.2335   1.1734  -0.2674   2.6142   2.4558   2.1290   0.0000   16.169   15.671   5.7412 -15.67098 17.15765 
1 1 1    3    4   49 o   84.906   1.3018   72.090   1.5782   72.090   3.0697   72.090   3.2480   84.906   1.7889   84.906   1.8916 0.000000 2.603542 
1 1 1    3    4   50 o   0.0000   10.353  -0.9832   1.0694  -1.0398   2.0399  -0.9209   2.2478   0.0000   14.282   0.0000   14.993 0.000000 20.70686 
1 1 1    3    4   51 o  191.657   1.7884  367.324   4.8794  367.864   9.7638  366.785   9.7539  191.798   2.5287  191.516   2.5298 0.2815857 3.576854 
1 1 1    3    4   52 o  233.967   1.9732  547.404   6.5677  543.414   13.101  551.415   13.170  233.113   2.7933  234.822   2.7877 -1.709885 3.946364 
1 1 1    3    4   53 o  115.995   1.4037  134.555   2.3219  134.009   4.6937  135.089   4.5947  115.762   2.0099  116.228   1.9601 -0.4652634 2.807395 
1 1 1    3    4   54 o  220.970   1.8969  488.279   5.9637  487.149   11.942  489.406   11.913  220.714   2.6890  221.225   2.6762 -0.5108643 3.793792 
1 1 1    3    4   55 o   48.361   3.4134   23.690   2.4103   27.004   4.5947   20.033   5.0700   51.965   4.2474   44.758   5.3447 7.207485 6.826887 
1 1 1    3    4   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   57 o   11.500   5.1931   1.3329   1.1090   1.1091   2.2280   1.5547   2.2082   10.531   7.7365   12.469   6.9296 -1.937435 10.38617 
1 1 1    3    4   58 o   80.120   1.4604   64.191   1.6758   64.039   3.3173   64.346   3.3866   80.024   2.0465   80.216   2.0839 -0.1915741 2.920749 
1 1 1    3    4   59 o   14.582   5.2960   2.1401   1.3665   2.4657   2.7232   1.8121   2.7430   15.703   7.0765   13.462   7.8811 2.240969 10.59194 
1 1 1    3    4   60 f  140.050   1.6195  196.158   3.2325  197.276   6.3771  195.008   6.5554  140.455   2.2521  139.645   2.3278 0.8095856 3.238905 
1 1 1    3    4   61 o  116.178   1.5643  134.969   2.5940  135.396   5.2582  134.554   5.1195  116.360   2.2379  115.997   2.1861 0.3622437 3.128511 
1 1 1    3    4   62 o  114.398   1.6616  130.859   2.7152  131.702   5.5057  130.038   5.3572  114.761   2.3742  114.034   2.3252 0.7271118 3.323193 
1 1 1    3    4   63 o  130.825   1.6827  170.921   3.1105  173.946   6.8129  168.380   5.7236  131.889   2.5580  129.762   2.1870 2.126953 3.365462 
1 1 1    3    4   64 o   70.245   1.9627   49.280   1.9822   50.730   4.1887   47.977   3.7629   71.225   2.8822   69.266   2.6650 1.959465 3.925463 
1 1 1    3    4   65 o   79.978   2.0530   63.963   2.3640   64.148   4.7730   63.781   4.6838   80.092   2.9262   79.863   2.8805 0.2290573 4.106064 
1 1 1    3    4   66 o   26.331   4.8578   7.0461   2.0069   5.8820   4.2877   8.0705   3.7728   24.253   7.6372   28.409   6.0055 -4.155661 9.715589 
1 1 1    3    4   67 o  128.773   1.8883  165.795   3.4697  164.865   6.7237  166.786   7.1693  128.400   2.5921  129.146   2.7465 -0.7459106 3.776531 
1 1 1    3    4   68 o   56.031   2.8891   31.466   2.3639   35.302   4.7829   27.717   4.6739   59.416   3.8971   52.647   4.2661 6.768772 5.778166 
1 1 1    3    4   69 o   48.013   3.2229   23.032   2.2903   24.419   4.7234   21.726   4.4462   49.416   4.5681   46.611   4.5476 2.804897 6.445817 
1 1 1    3    4   70 o   32.936   4.7908   11.132   2.3777   8.9221   5.2483   12.962   4.3472   29.870   7.7737   36.003   5.6014 -6.133293 9.581567 
1 1 1    3    4   71 o   76.965   2.7361   59.919   2.9998   66.990   5.6642   51.958   6.3771   81.847   3.3900   72.082   4.2956 9.765434 5.472105 
1 1 1    3    5    0 o  146.811   1.4264  215.536   4.2085  215.536   4.2085  215.536   4.2085  146.811   1.4264  146.811   1.4264 -0.000000 0.000000 
1 1 1    3    5    1 o  254.282   1.6720  646.596   6.0405  648.805   12.091  644.389   12.071  254.717   2.3624  253.848   2.3666 0.8684235 3.343917 
1 1 1    3    5    2 o  206.091   1.3788  424.696   4.0372  420.664   7.9813  428.824   8.1695  205.101   1.9366  207.081   1.9632 -1.979599 2.757638 
1 1 1    3    5    3 o  209.070   1.3843  437.101   4.1119  437.310   8.2487  436.894   8.1992  209.120   1.9630  209.020   1.9522 0.9947205E-01 2.768514 
1 1 1    3    5    4 o  152.695   1.0462  233.158   2.2701  232.429   4.5452  233.885   4.5353  152.456   1.4834  152.933   1.4757 -0.4766541 2.092404 
1 1 1    3    5    5 o  123.630   0.8847  152.839   1.5546  151.299   3.0896  154.398   3.1292  123.004   1.2495  124.257   1.2528 -1.253517 1.769439 
1 1 1    3    5    6 o   55.302   0.5375   30.542   0.4226   29.222   0.8120   31.975   0.8813   54.057   0.7459   56.546   0.7740 -2.488949 1.074910 
1 1 1    3    5    7 o  448.310   2.9884  2009.27   18.993  2023.87   39.610  1995.82   36.490  449.875   4.3810  446.746   4.0655 3.128815 5.976727 
1 1 1    3    5    8 o  169.605   1.2414  287.659   2.9929  287.962   6.0108  287.358   5.9612  169.694   1.7619  169.516   1.7493 0.1780853 2.482804 
1 1 1    3    5    9 o  215.118   1.5238  462.759   4.6591  463.185   9.3281  462.333   9.3083  215.217   2.1563  215.019   2.1537 0.1979523 3.047669 
1 1 1    3    5   10 o  243.483   1.7219  592.838   5.9586  593.718   11.972  591.966   11.863  243.663   2.4444  243.303   2.4258 0.3599243 3.443800 
1 1 1    3    5   11 o  165.173   1.2418  272.979   2.9129  279.505   5.7236  266.216   5.9315  167.184   1.7031  163.161   1.8077 4.022766 2.483588 
1 1 1    3    5   12 o  272.962   2.7428  742.512   10.531  717.825   19.102  772.843   23.469  267.923   3.5414  278.000   4.1894 -10.07794 5.485669 
1 1 1    3    5   13 o  408.325   2.8084  1667.07   16.294  1690.67   33.015  1644.08   32.173  411.177   3.9952  405.472   3.9481 5.705109 5.616898 
1 1 1    3    5   14 o  933.287   23.441   0.0000   0.0000  ?   ?   8710.25  443.043  ?   ?   933.287   23.441      ?      ? 
1 1 1    3    5   15 o  278.444   2.3032  775.307   9.1225  774.853   18.181  775.764   18.310  278.362   3.2467  278.526   3.2677 -0.1636047 4.606434 
1 1 1    3    5   16 o  341.847   2.7794  1168.59   13.514  1163.14   26.974  1174.07   27.083  341.048   3.9319  342.647   3.9295 -1.598999 5.558878 
1 1 1    3    5   17 o  199.566   1.7028  398.264   4.8348  398.493   9.6846  398.037   9.6548  199.623   2.4112  199.509   2.4052 0.1141205 3.405648 
1 1 1    3    5   18 f  307.020   2.5519  942.580   11.145  947.868   22.459  937.372   22.122  307.875   3.6260  306.165   3.5917 1.709442 5.103742 
1 1 1    3    5   19 o  446.200   4.0889  1990.94   25.969  1990.45   52.027  1991.43   51.849  446.145   5.7931  446.255   5.7720 -0.1098633 8.177819 
1 1 1    3    5   20 o  218.807   2.6553  478.673   8.1668  479.702   18.141  477.831   14.854  219.021   4.1030  218.593   3.3715 0.4276733 5.310545 
1 1 1    3    5   21 o  103.273   1.1453  106.633   1.6854  108.263   3.4262  105.055   3.3173  104.049   1.6336  102.496   1.6057 1.553352 2.290616 
1 1 1    3    5   22 o  164.719   2.7344  271.700   6.2626  274.059   11.031  268.603   14.487  165.547   3.2989  163.891   4.3617 1.656219 5.468764 
1 1 1    3    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   25 o  178.467   1.6141  318.434   4.0974  322.086   8.3873  314.946   8.0110  179.467   2.3217  177.467   2.2429 2.000259 3.228133 
1 1 1    3    5   26 o  260.407   2.2138  678.093   8.2012  682.632   16.527  673.621   16.280  261.272   3.1439  259.542   3.1175 1.730225 4.427505 
1 1 1    3    5   27 o  249.149   2.1252  620.751   7.5333  622.693   15.071  618.811   15.062  249.538   3.0018  248.759   3.0091 0.7789917 4.250389 
1 1 1    3    5   28 o  301.211   2.5144  907.255   10.773  903.723   21.379  910.843   21.716  300.620   3.5351  301.802   3.5765 -1.181885 5.028755 
1 1 1    3    5   29 o  334.041   2.7898  1115.83   13.257  1114.84   26.479  1116.82   26.548  333.892   3.9419  334.189   3.9487 -0.2964478 5.579541 
1 1 1    3    5   30 o  136.210   1.3723  185.250   2.6515  190.879   5.6444  180.263   5.0007  138.159   2.0278  134.262   1.8496 3.896683 2.744620 
1 1 1    3    5   31 o  194.837   1.6842  379.596   4.6682  381.381   9.4568  377.856   9.2191  195.290   2.4064  194.385   2.3571 0.9046631 3.368457 
1 1 1    3    5   32 o  220.969   1.9032  488.277   5.9834  489.199   11.913  487.347   12.022  221.178   2.6768  220.759   2.7062 0.4190063 3.806387 
1 1 1    3    5   33 o   77.020   0.9196   59.319   1.0099   59.444   2.0399   59.197   2.0003   77.100   1.3117   76.939   1.2891 0.1607132 1.839143 
1 1 1    3    5   34 o  188.365   1.6845  354.818   4.5151  354.219   9.1102  355.407   8.9518  188.207   2.4049  188.523   2.3594 -0.3154144 3.369041 
1 1 1    3    5   35 o  397.288   3.2972  1578.38   18.634  1570.91   37.233  1585.87   37.302  396.347   4.6695  398.230   4.6563 -1.883087 6.594358 
1 1 1    3    5   36 o  175.974   1.4194  309.624   3.5516  306.331   6.9911  313.025   7.2189  175.023   1.9859  176.925   2.0285 -1.902008 2.838758 
1 1 1    3    5   37 o  281.682   2.2230  793.453   8.9047  792.024   17.844  794.876   17.775  281.429   3.1526  281.935   3.1349 -0.5062256 4.445930 
1 1 1    3    5   38 o   90.033   0.9974   81.050   1.2797   80.209   2.5251   81.913   2.5944   89.560   1.3988   90.506   1.4221 -0.9458847 1.994772 
1 1 1    3    5   39 o  143.458   1.2841  205.756   2.6204  203.237   5.1294  208.386   5.3572  142.561   1.7878  144.356   1.8438 -1.794693 2.568235 
1 1 1    3    5   40 o  162.312   1.4032  263.457   3.2402  263.820   6.4168  263.087   6.5455  162.425   1.9634  162.200   2.0053 0.2257233 2.806492 
1 1 1    3    5   41 o  136.411   1.2444  186.073   2.4161  187.383   4.8621  184.779   4.8027  136.888   1.7646  135.933   1.7552 0.9545898 2.488869 
1 1 1    3    5   42 o   47.297   1.2236   22.405   0.8317   23.696   1.6438   21.082   1.6834   48.679   1.6601   45.915   1.7980 2.763626 2.447161 
1 1 1    3    5   43 o   98.666   1.0950   97.353   1.5398   98.083   3.0697   96.618   3.0896   99.037   1.5379   98.294   1.5592 0.7426910 2.190012 
1 1 1    3    5   44 o  205.774   1.7252  423.426   5.0502  425.338   10.130  421.526   10.071  206.237   2.4415  205.311   2.4381 0.9263611 3.450386 
1 1 1    3    5   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   47 o  144.515   1.3848  208.846   2.8494  206.762   5.6840  210.941   5.7137  143.792   1.9631  145.238   1.9539 -1.445801 2.769689 
1 1 1    3    5   48 o  108.991   1.2435  118.825   1.9297  117.611   3.9610  119.978   3.7629  108.449   1.8111  109.534   1.7044 -1.085716 2.486977 
1 1 1    3    5   49 o   58.779   1.4750   34.548   1.2472   34.649   2.5449   34.450   2.4459   58.863   2.1234   58.695   2.0479 0.1684685 2.950027 
1 1 1    3    5   50 o  140.054   1.4061  196.152   2.8049  195.810   5.6147  196.493   5.6048  139.932   1.9920  140.176   1.9851 -0.2439423 2.812280 
1 1 1    3    5   51 o  128.650   1.3868  165.509   2.5424  165.657   5.0898  165.360   5.0799  128.708   1.9623  128.592   1.9603 0.1154480 2.773689 
1 1 1    3    5   52 o   69.102   1.4109   47.731   1.3977   48.641   2.8717   46.868   2.7232   69.743   2.0293   68.460   1.9608 1.282555 2.821798 
1 1 1    3    5   53 o  120.149   1.3718  144.374   2.3493  146.665   4.6838  142.070   4.7135  121.105   1.9186  119.193   1.9611 1.912094 2.743550 
1 1 1    3    5   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   56 o   72.255   1.4584   52.231   1.5085   52.849   2.9212   51.572   3.1193   72.697   1.9821   71.813   2.1399 0.8839569 2.916849 
1 1 1    3    5   57 o  151.793   1.5705  230.298   3.3869  233.043   7.1000  227.795   6.4762  152.658   2.3080  150.929   2.1304 1.728760 3.140957 
1 1 1    3    5   58 o   43.706   2.3293   19.266   1.4703   17.408   3.1688   20.874   2.7430   41.723   3.6387   45.688   2.9092 -3.964958 4.658700 
1 1 1    3    5   59 o   18.546   4.9569   3.5706   1.4724   5.6543   3.1787   1.7725   2.7430   23.779   5.9416   13.314   7.9361 10.46507 9.913782 
1 1 1    3    5   60 o   26.373   3.6870   6.9555   1.5095   7.5159   3.0796   6.4168   2.9608   27.415   5.1357   25.331   5.2915 2.083866 7.373941 
1 1 1    3    5   61 o  164.806   1.7817  271.580   4.1814  270.207   8.1695  273.019   8.5656  164.380   2.4664  165.233   2.5720 -0.8532104 3.563463 
1 1 1    3    5   62 o  151.158   1.6894  228.475   3.6370  227.953   7.1000  229.023   7.4565  150.981   2.3333  151.335   2.4438 -0.3537445 3.378831 
1 1 1    3    5   63 o   59.714   2.2643   35.675   1.9566   36.025   3.7431   35.292   4.0996   60.021   3.0411   59.407   3.3556 0.6135750 4.528670 
1 1 1    3    5   64 o   86.042   1.8319   74.004   2.2614   75.555   4.6343   72.525   4.4165   86.923   2.6261   85.162   2.5547 1.760841 3.663713 
1 1 1    3    5   65 o   40.557   2.9837   16.454   1.7998   15.933   3.6045   16.973   3.5946   39.916   4.2851   41.198   4.1532 -1.281841 5.967489 
1 1 1    3    5   66 o   80.942   1.8159   65.512   2.1115   66.415   4.2580   64.623   4.1887   81.496   2.5718   80.388   2.5644 1.107170 3.631876 
1 1 1    3    5   67 o   28.220   4.9543   7.9860   2.2154   9.0112   4.4759   6.9812   4.3868   30.019   6.7061   26.422   7.2945 3.596689 9.908633 
1 1 1    3    5   68 o   56.458   2.7170   31.908   2.2396   33.054   4.3967   30.717   4.5650   57.493   3.7043   55.423   3.9757 2.069653 5.434009 
1 1 1    3    5   69 o  118.007   1.9656  139.607   3.3020  146.031   6.3474  132.643   6.8822  120.843   2.5984  115.171   2.9500 5.672569 3.931191 
1 1 1    3    5   70 o   31.172   4.6110   9.8427   2.2099   12.507   4.5056   7.2783   4.3373   35.365   5.8811   26.978   7.1033 8.386600 9.221957 
1 1 1    3    6    0 o  342.736   3.1464  1174.68   21.666  1174.68   21.666  1174.68   21.666  342.736   3.1464  342.736   3.1464 -0.000000 0.000000 
1 1 1    3    6    1 o  215.495   1.4319  464.385   4.3843  463.244   8.7834  465.522   8.7537  215.231   2.0309  215.760   2.0191 -0.5284576 2.863808 
1 1 1    3    6    2 o  267.135   1.7578  713.611   6.6717  712.567   13.329  714.656   13.358  266.940   2.4850  267.331   2.4869 -0.3910828 3.515664 
1 1 1    3    6    3 o  116.064   0.8239  134.695   1.3589  136.039   2.7529  133.385   2.6836  116.636   1.1742  115.493   1.1560 1.143265 1.647752 
1 1 1    3    6    4 o  381.492   2.4584  1455.35   13.324  1452.57   26.568  1458.15   26.727  381.126   3.4697  381.857   3.4837 -0.7306824 4.916768 
1 1 1    3    6    5 o  326.766   2.1309  1067.73   9.8923  1059.41   19.686  1076.14   19.884  325.486   3.0102  328.046   3.0168 -2.560699 4.261719 
1 1 1    3    6    6 o   89.354   0.6626   79.839   0.8417   80.526   1.6933   79.160   1.6735   89.736   0.9386   88.972   0.9356 0.7646713 1.325215 
1 1 1    3    6    7 o  514.271   3.2798  2644.75   23.961  2642.11   47.878  2647.39   47.967  514.015   4.6364  514.528   4.6404 -0.5131836 6.559637 
1 1 1    3    6    8 o  124.374   0.8628  154.678   1.5247  153.725   3.0103  155.656   3.0896  123.986   1.2081  124.762   1.2321 -0.7762756 1.725557 
1 1 1    3    6    9 o  225.187   1.5049  507.094   4.8150  506.478   9.6548  507.706   9.6053  225.051   2.1349  225.323   2.1215 -0.2726288 3.009730 
1 1 1    3    6   10 o  214.689   1.5196  460.885   4.6364  465.601   9.3578  456.253   9.1894  215.778   2.1576  213.601   2.1404 2.177063 3.039131 
1 1 1    3    6   11 o  328.138   2.2711  1076.74   10.591  1077.75   21.231  1075.75   21.132  328.291   3.2178  327.986   3.2058 0.3048096 4.542130 
1 1 1    3    6   12 o   34.020   0.8946   11.573   0.4381   12.328   0.8912   10.843   0.8615   35.112   1.2470   32.929   1.2831 2.183041 1.789233 
1 1 1    3    6   13 o  104.694   0.8330  109.611   1.2403  108.916   2.4855  110.303   2.4756  104.363   1.1841  105.025   1.1720 -0.6620941 1.666046 
1 1 1    3    6   14 o  280.440   1.9566  786.458   7.7979  788.410   15.685  784.528   15.507  280.786   2.7794  280.094   2.7547 0.6920471 3.913186 
1 1 1    3    6   15 o  185.063   1.7599  342.448   4.6357  345.158   9.4172  339.821   9.1300  185.784   2.5174  184.342   2.4600 1.442047 3.519750 
1 1 1    3    6   16 o  180.178   1.5547  324.640   3.9857  324.353   7.9516  324.928   7.9912  180.098   2.1942  180.258   2.2032 -0.1593781 3.109417 
1 1 1    3    6   17 o  418.956   4.1307  1754.76   24.457  1761.97   52.760  1748.53   45.591  419.759   6.2382  418.154   5.4163 1.604889 8.261477 
1 1 1    3    6   18 o  205.139   3.4622  420.394   9.6419  418.565   16.210  423.080   23.795  204.589   3.9240  205.689   5.7052 -1.100601 6.924409 
1 1 1    3    6   19 o  477.142   4.3264  2276.65   29.380  2286.39   58.800  2266.92   58.721  478.162   6.1096  476.122   6.1272 2.040070 8.652708 
1 1 1    3    6   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   23 o  144.022   1.4494  207.366   2.9723  212.288   6.0504  202.613   5.8424  145.701   2.0617  142.342   2.0377 3.358749 2.898741 
1 1 1    3    6   24 o  188.069   1.8065  353.668   4.8366  350.773   9.5558  356.635   9.7935  187.289   2.5339  188.848   2.5754 -1.558533 3.612966 
1 1 1    3    6   25 o  325.837   3.0040  1061.70   13.933  1062.36   27.796  1061.04   27.935  325.939   4.2365  325.737   4.2601 0.2021179 6.007983 
1 1 1    3    6   26 o  137.317   1.4329  188.597   2.8020  191.017   5.5354  186.116   5.6741  138.209   1.9883  136.424   2.0640 1.784821 2.865852 
1 1 1    3    6   27 o  170.200   1.5932  288.411   3.8193  304.608   8.4765  275.128   6.9515  174.530   2.4117  165.870   2.0824 8.660248 3.186324 
1 1 1    3    6   28 o  401.937   3.4996  1613.44   19.898  1582.86   37.233  1648.54   42.739  397.852   4.6521  406.022   5.2294 -8.170776 6.999187 
1 1 1    3    6   29 o  220.733   1.9083  487.238   5.9933  488.288   11.932  486.178   12.041  220.972   2.6837  220.495   2.7138 0.4777832 3.816672 
1 1 1    3    6   30 o  246.099   2.1259  605.645   7.4441  605.968   14.933  605.324   14.844  246.164   3.0146  246.033   2.9983 0.1307831 4.251833 
1 1 1    3    6   31 o  180.077   1.6103  324.277   4.1268  323.353   8.2388  325.205   8.2685  179.820   2.2764  180.334   2.2782 -0.5141602 3.220584 
1 1 1    3    6   32 o  124.396   1.1951  154.745   2.1166  154.775   4.2085  154.715   4.2580  124.408   1.6801  124.385   1.7000 0.2388000E-01 2.390128 
1 1 1    3    6   33 o   54.978   1.0713   30.233   0.8440   30.598   1.6636   29.856   1.7131   55.316   1.4838   54.640   1.5458 0.6754341 2.142693 
1 1 1    3    6   34 o  122.509   1.2147  150.099   2.1191  148.368   4.2580  151.814   4.2184  121.806   1.7355  123.213   1.7001 -1.406433 2.429482 
1 1 1    3    6   35 o  104.078   1.1416  108.317   1.6931  107.827   3.3470  108.817   3.4262  103.840   1.5993  104.316   1.6295 -0.4757156 2.283221 
1 1 1    3    6   36 o   70.806   1.1582   50.062   1.1709   48.136   2.2379   52.176   2.4558   69.380   1.5945   72.233   1.6804 -2.852982 2.316479 
1 1 1    3    6   37 o  100.174   1.2370  100.325   1.7667   99.192   3.4559  101.509   3.6144   99.595   1.7201  100.752   1.7780 -1.156570 2.473903 
1 1 1    3    6   38 o  127.111   1.2840  161.573   2.3246  161.330   4.6541  161.815   4.6442  127.016   1.8191  127.207   1.8126 -0.1908646 2.567958 
1 1 1    3    6   39 o  199.934   1.8088  399.670   5.1448  403.553   10.497  395.938   10.091  200.886   2.5958  198.982   2.5196 1.904373 3.617523 
1 1 1    3    6   40 o  180.563   1.5850  326.037   4.0723  327.235   8.1101  324.829   8.1794  180.896   2.2279  180.230   2.2550 0.6663361 3.169989 
1 1 1    3    6   41 o   89.805   1.1868   80.655   1.5173   80.754   2.9113   80.546   3.1688   89.863   1.6055   89.748   1.7484 0.1157761 2.373688 
1 1 1    3    6   42 o  160.201   1.4570  256.606   3.3214  253.947   6.5356  259.354   6.7534  159.357   2.0376  161.045   2.0833 -1.687485 2.914073 
1 1 1    3    6   43 o  165.591   1.5273  274.147   3.5971  271.910   7.0109  276.505   7.3872  164.897   2.1123  166.284   2.2066 -1.387375 3.054670 
1 1 1    3    6   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   46 f   73.756   1.2697   54.429   1.3385   53.354   2.7430   55.453   2.6142   73.044   1.8541   74.467   1.7351 -1.423157 2.539317 
1 1 1    3    6   47 f   64.866   1.2860   42.084   1.1957   43.897   2.4063   40.293   2.3766   66.255   1.7917   63.477   1.8452 2.778404 2.571946 
1 1 1    3    6   48 o   31.765   2.0456   10.092   0.9603   10.190   1.8914   9.9915   1.9508   31.921   2.8365   31.609   2.9483 0.3117371 4.091222 
1 1 1    3    6   49 o  173.642   1.5660  301.550   3.8691  298.330   7.8031  304.717   7.6744  172.722   2.2443  174.561   2.1845 -1.839142 3.131914 
1 1 1    3    6   50 o   36.270   2.1449   13.155   1.1462   13.051   2.2875   13.259   2.2974   36.127   3.0381   36.413   3.0286 -0.2866707 4.289837 
1 1 1    3    6   51 o  125.060   1.3727  156.314   2.4341  157.844   5.1889  154.963   4.5848  125.636   2.0483  124.484   1.8281 1.152092 2.745478 
1 1 1    3    6   52 o  153.635   1.5792  236.021   3.4325  236.291   7.3674  235.786   6.4267  153.718   2.3780  153.553   2.0786 0.1643524 3.158389 
1 1 1    3    6   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   55 o  136.962   1.4664  187.531   2.8603  190.483   5.8523  184.710   5.5949  138.016   2.1041  135.908   2.0430 2.107559 2.932763 
1 1 1    3    6   56 o  111.122   1.4238  123.476   2.2575  122.820   4.4660  124.146   4.5650  110.824   1.9969  111.421   2.0300 -0.5970459 2.847584 
1 1 1    3    6   57 o  101.755   1.4061  103.566   2.0417  102.341   4.1590  104.748   4.0105  101.164   2.0351  102.346   1.9409 -1.182396 2.812228 
1 1 1    3    6   58 o  113.745   1.4990  129.375   2.4328  129.682   4.9512  129.078   4.7829  113.878   2.1535  113.612   2.0858 0.2655258 2.998022 
1 1 1    3    6   59 o  113.164   1.4704  128.033   2.3716  127.137   4.5947  128.989   4.9017  112.755   2.0194  113.573   2.1378 -0.8181686 2.940789 
1 1 1    3    6   60 o   57.636   2.0078   33.233   1.6755   32.579   3.4064   33.866   3.2975   57.078   2.9098   58.195   2.7674 -1.116756 4.015655 
1 1 1    3    6   61 o   37.617   2.9916   14.151   1.6809   14.230   3.3569   14.071   3.3668   37.722   4.2141   37.512   4.2472 0.2105942 5.983127 
1 1 1    3    6   62 f   69.367   1.9476   48.169   1.9458   50.859   3.8718   45.452   3.9114   71.315   2.6648   67.418   2.8410 3.897186 3.895205 
1 1 1    3    6   63 o  106.655   1.7728  113.800   2.7013  115.264   5.2582  112.254   5.5552  107.361   2.4215  105.950   2.5900 1.411240 3.545670 
1 1 1    3    6   64 o   3.8540   14.113  -1.6678   2.6489  -3.5154   4.8126   0.5941   5.8919   0.0000   21.938   7.7081   17.760 -7.708076 28.22523 
1 1 1    3    6   65 o   42.961   3.2938   18.526   2.0993   20.983   4.2184   16.091   4.1788   45.807   4.3938   40.114   4.9084 5.693321 6.587679 
1 1 1    3    6   66 o   46.998   3.0197   22.026   2.0920   20.656   3.9511   23.568   4.4462   45.449   4.1566   48.547   4.3816 -3.097271 6.039483 
1 1 1    3    6   67 o   3.6900   13.808  -0.5935   2.3679  -2.1587   5.6246   0.5446   4.0897   0.0000   23.716   7.3799   14.148 -7.379920 27.61540 
1 1 1    3    6   68 o   20.323   6.3824   4.2824   2.1720   2.5053   4.2283   6.1593   4.4660   15.828   10.121   24.818   7.7785 -8.989762 12.76486 
1 1 1    3    6   69 o   85.839   2.2015   73.675   2.7203   76.149   5.5057   71.258   5.3770   87.264   3.0996   84.414   3.1270 2.849396 4.402900 
1 1 1    3    6   70 o   26.190   6.3700   7.0117   2.7133   8.6349   5.2681   5.2879   5.5949   29.385   7.9015   22.995   9.9936 6.389795 12.73993 
1 1 1    3    7    0 o  275.167   2.5594  757.167   14.151  757.167   14.151  757.167   14.151  275.167   2.5594  275.167   2.5594 -0.000000 0.000000 
1 1 1    3    7    1 o  297.869   1.9229  887.261   8.1373  887.988   16.270  886.533   16.280  297.991   2.7175  297.747   2.7214 0.2443542 3.845848 
1 1 1    3    7    2 f  269.329   1.7572  725.375   6.7237  727.361   13.487  723.400   13.408  269.696   2.4889  268.961   2.4811 0.7353516 3.514337 
1 1 1    3    7    3 o  190.431   1.2818  362.641   3.4682  362.636   6.9713  362.646   6.9020  190.430   1.8217  190.433   1.8036 -0.2609253E-02 2.563532 
1 1 1    3    7    4 o   57.392   0.8799   32.035   0.6998   39.798   1.7230   26.727   1.1784   63.085   1.3512   51.698   1.1274 11.38770 1.759725 
1 1 1    3    7    5 o  412.845   2.6629  1704.41   15.619  1704.21   31.222  1704.61   31.252  412.821   3.7644  412.869   3.7675 -0.4797363E-01 5.325896 
1 1 1    3    7    6 o  652.455   5.8420  4256.18   54.234  4323.07  110.224  4191.38  106.768  657.501   8.3293  647.409   8.1939 10.09204 11.68404 
1 1 1    3    7    7 o  270.254   1.7807  730.372   6.8376  730.827   13.655  729.916   13.695  270.338   2.5139  270.170   2.5227 0.1685181 3.561472 
1 1 1    3    7    8 o  150.053   1.0509  225.215   2.2400  228.260   4.4165  222.081   4.5452  151.083   1.4546  149.024   1.5173 2.058975 2.101897 
1 1 1    3    7    9 o  247.712   1.6361  613.572   5.7577  618.930   11.625  608.315   11.408  248.783   2.3256  246.640   2.3019 2.142685 3.272136 
1 1 1    3    7   10 o  343.328   2.3142  1178.94   11.275  1172.05   23.201  1185.46   21.934  342.352   3.3719  344.305   3.1706 -1.952637 4.628472 
1 1 1    3    7   11 f  113.681   0.9856  129.205   1.5939  132.237   3.2381  126.266   3.1391  114.994   1.3994  112.368   1.3882 2.626274 1.971163 
1 1 1    3    7   12 o  386.967   2.9069  1497.43   15.992  1499.16   32.074  1495.71   31.896  387.189   4.1200  386.744   4.1019 0.4452515 5.813725 
1 1 1    3    7   13 o   2.1688   10.132  -0.8829   1.2922  -1.9706   2.6043   0.1881   2.5647   0.0000   16.138   4.3376   12.254 -4.337576 20.26323 
1 1 1    3    7   14 o  186.500   5.4967   0.0000   0.0000  ?   ?   347.822   20.805  ?   ?   186.500   5.4967      ?      ? 
1 1 1    3    7   15 o  153.548   1.4720  235.682   3.2011  237.212   6.8228  234.331   6.0306  154.017   2.1992  153.079   1.9572 0.9383545 2.944055 
1 1 1    3    7   16 o  114.036   1.2430  130.035   2.0200  128.969   4.0105  131.118   4.0699  113.564   1.7522  114.507   1.7636 -0.9421692 2.486036 
1 1 1    3    7   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   20 o  539.611   5.2503  2911.70   40.062  2913.23   86.022  2910.38   74.981  539.743   7.9108  539.479   6.9052 0.2642822 10.50062 
1 1 1    3    7   21 f  152.242   1.2655  231.779   2.7405  234.093   5.4859  229.468   5.4760  153.001   1.7824  151.482   1.7968 1.518784 2.530913 
1 1 1    3    7   22 o  191.960   1.8577  366.720   5.0167  387.947   11.210  349.525   9.0805  196.964   2.8253  186.956   2.4129 10.00766 3.715471 
1 1 1    3    7   23 f  177.571   1.4732  315.060   3.7067  320.194   7.8526  310.470   7.0208  178.940   2.1809  176.202   1.9811 2.738113 2.946396 
1 1 1    3    7   24 o  257.895   2.2910  665.345   8.3813  670.502   16.062  659.718   17.527  258.940   3.0831  256.850   3.3896 2.090729 4.582001 
1 1 1    3    7   25 o  122.557   1.1437  150.202   1.9953  149.110   3.9808  151.299   4.0006  122.111   1.6192  123.004   1.6156 -0.8928223 2.287376 
1 1 1    3    7   26 o  191.243   1.8979  365.719   5.1687  368.776   10.427  362.715   10.249  192.035   2.6960  190.451   2.6720 1.584457 3.795770 
1 1 1    3    7   27 f  236.127   1.9949  557.563   6.7015  561.377   13.408  553.752   13.398  236.934   2.8128  235.319   2.8297 1.614563 3.989867 
1 1 1    3    7   28 o  199.635   1.9023  398.547   5.4066  399.691   10.764  397.393   10.863  199.923   2.6741  199.347   2.7063 0.5753784 3.804579 
1 1 1    3    7   29 o  128.920   1.2155  166.220   2.2305  163.746   4.4759  168.678   4.4462  127.963   1.7371  129.876   1.7006 -1.912590 2.430939 
1 1 1    3    7   30 o   33.169   1.2023   11.056   0.5716   11.655   1.0695   10.368   1.2279   34.140   1.5319   32.199   1.8534 1.940514 2.404550 
1 1 1    3    7   31 f  212.151   2.0498  448.569   6.1364  469.305   13.487  431.260   11.259  216.634   3.0908  207.668   2.6934 8.966492 4.099675 
1 1 1    3    7   32 o  123.967   1.1936  153.677   2.1067  152.695   4.1986  154.666   4.2283  123.570   1.6874  124.365   1.6885 -0.7947998 2.387103 
1 1 1    3    7   33 o  141.522   1.3443  200.293   2.7080  200.940   5.3572  199.633   5.4760  141.753   1.8772  141.291   1.9247 0.4618073 2.688583 
1 1 1    3    7   34 o  176.829   1.6406  312.682   4.1286  312.599   8.1497  312.767   8.3675  176.805   2.2899  176.852   2.3501 -0.4759216E-01 3.281218 
1 1 1    3    7   35 o   59.782   1.0698   35.713   0.9153   37.609   1.8815   33.916   1.7824   61.326   1.5152   58.237   1.5107 3.089230 2.139690 
1 1 1    3    7   36 o   71.283   1.1318   50.806   1.1534   52.631   2.3370   49.027   2.2776   72.547   1.5932   70.019   1.6079 2.528275 2.263524 
1 1 1    3    7   37 o  105.115   1.1732  110.467   1.7568  111.758   3.5946  109.233   3.4361  105.716   1.6867  104.515   1.6311 1.201118 2.346351 
1 1 1    3    7   38 o  101.844   1.1866  103.724   1.7230  102.302   3.4361  105.154   3.4559  101.144   1.6846  102.544   1.6715 -1.400124 2.373119 
1 1 1    3    7   39 o   35.593   1.5135   12.666   0.7846   12.913   1.5943   12.428   1.5448   35.934   2.1538   35.253   2.1268 0.6816101 3.026927 
1 1 1    3    7   40 o   70.206   1.1954   49.295   1.2000   49.027   2.4558   49.552   2.3469   70.019   1.7322   70.393   1.6477 -0.3737793 2.390718 
1 1 1    3    7   41 o  185.783   1.7745  345.139   4.6936  349.763   9.4469  340.573   9.3281  187.020   2.5088  184.546   2.5102 2.473160 3.548998 
1 1 1    3    7   42 o  258.712   2.4196  669.671   8.8783  662.134   18.617  676.542   16.973  257.320   3.5923  260.104   3.2425 -2.784576 4.839248 
1 1 1    3    7   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   44 o  116.555   1.2077  135.849   2.0052  135.118   4.0006  136.584   4.0204  116.240   1.7083  116.869   1.7076 -0.6287003 2.415353 
1 1 1    3    7   45 o  131.429   1.3755  172.755   2.5735  171.926   5.2582  173.549   5.0403  131.120   1.9900  131.738   1.8993 -0.6178284 2.750905 
1 1 1    3    7   46 o   35.989   2.1968   12.927   1.1637   14.339   2.4360   11.635   2.2280   37.866   3.0904   34.111   3.1229 3.755859 4.393592 
1 1 1    3    7   47 o   89.377   1.2210   79.899   1.5557   80.408   3.0202   79.358   3.2084   89.670   1.6686   89.083   1.7829 0.5872040 2.441913 
1 1 1    3    7   48 o  134.324   1.4588  180.428   2.7924  178.095   5.5652  182.779   5.6048  133.452   2.0690  135.196   2.0572 -1.743484 2.917688 
1 1 1    3    7   49 o  105.893   1.3517  112.140   2.0422  111.570   4.1194  112.699   4.0501  105.627   1.9323  106.160   1.8907 -0.5330276 2.703433 
1 1 1    3    7   50 o   76.747   1.3457   58.859   1.4744   57.959   2.8123   59.850   3.0995   76.131   1.8251   77.363   1.9779 -1.232208 2.691324 
1 1 1    3    7   51 o  105.567   1.3593  111.465   2.0473  108.619   4.0996  114.303   4.0897  104.221   1.9486  106.913   1.8958 -2.692131 2.718652 
1 1 1    3    7   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   54 o  102.666   1.3921  105.428   2.0398  103.035   4.0996  107.798   4.0600  101.506   1.9997  103.826   1.9371 -2.319687 2.784100 
1 1 1    3    7   55 o  129.846   1.5533  168.647   2.8709  167.311   5.9414  169.895   5.5552  129.349   2.2766  130.344   2.1139 -0.9952240 3.106682 
1 1 1    3    7   56 o   52.876   1.7056   27.935   1.3029   27.152   2.5152   28.776   2.7034   52.108   2.3600   53.644   2.4632 -1.535667 3.411299 
1 1 1    3    7   57 o   26.484   3.3967   7.0051   1.3801   5.8127   2.6241   8.3279   2.9113   24.110   4.9367   28.858   4.6668 -4.748573 6.793386 
1 1 1    3    7   58 o  154.691   1.6053  239.214   3.5357  235.113   6.9119  243.510   7.2387  153.334   2.2375  156.048   2.3024 -2.714203 3.210537 
1 1 1    3    7   59 o   87.064   1.5096   75.768   1.8806   72.307   3.6837   79.378   3.8421   85.034   2.1391   89.094   2.1307 -4.060410 3.019249 
1 1 1    3    7   60 o   24.860   3.7599   6.3451   1.4246   7.9615   2.7628   4.6244   2.9410   28.216   4.5318   21.504   6.0009 6.711718 7.519813 
1 1 1    3    7   61 o   79.112   1.5762   62.597   1.7860   62.266   3.6738   62.910   3.4757   78.909   2.2945   79.316   2.1616 -0.4067993 3.152360 
1 1 1    3    7   62 o   84.490   1.7180   71.391   2.0817   71.822   4.1194   70.951   4.2085   84.748   2.3965   84.232   2.4622 0.5156860 3.435919 
1 1 1    3    7   63 f   44.913   2.6343   20.216   1.7379   21.983   3.4658   18.438   3.4856   46.886   3.5608   42.940   3.8832 3.946575 5.268610 
1 1 1    3    7   64 o   56.753   2.3493   32.196   1.9396   32.866   3.9808   31.559   3.7827   57.329   3.3727   56.177   3.2715 1.151581 4.698678 
1 1 1    3    7   65 o   90.936   2.0580   82.703   2.6883   83.527   5.3275   81.863   5.4265   91.393   2.8696   90.478   2.9507 0.9147186 4.115931 
1 1 1    3    7   66 o   75.647   2.3394   57.210   2.5558   57.899   5.2384   56.553   4.9908   76.092   3.3676   75.201   3.2481 0.8901443 4.678820 
1 1 1    3    7   67 o   45.188   3.4819   20.394   2.3431   19.567   4.5056   21.290   4.8819   44.235   4.8292   46.141   5.0174 -1.906502 6.963847 
1 1 1    3    7   68 o   67.925   2.8481   46.116   2.8155   47.314   5.7731   44.977   5.4958   68.785   4.0757   67.065   3.9794 1.720253 5.696216 
1 1 1    3    7   69 o   38.552   4.4382   15.003   2.5894   17.765   5.1592   12.220   5.1988   42.148   5.7306   34.957   6.7788 7.191948 8.876487 
1 1 1    3    8    0 o   24.898   1.1088   6.1989   0.5644   6.1989   0.5644   6.1989   0.5644   24.898   1.1088   24.898   1.1088 -0.000000 0.000000 
1 1 1    3    8    1 o   73.663   0.6307   54.244   0.6605   53.443   1.2873   55.087   1.3566   73.105   0.8752   74.221   0.9084 -1.115753 1.261395 
1 1 1    3    8    2 o  259.870   1.7118  675.323   6.3202  677.532   12.645  673.116   12.635  260.294   2.4178  259.445   2.4238 0.8497314 3.423529 
1 1 1    3    8    3 o  185.124   1.2582  342.667   3.3092  339.157   6.5257  346.277   6.7138  184.162   1.7633  186.085   1.7953 -1.922989 2.516402 
1 1 1    3    8    4 o  247.126   1.6308  610.717   5.7261  608.037   11.457  613.394   11.447  246.584   2.3123  247.668   2.3003 -1.083908 3.261631 
1 1 1    3    8    5 o  122.019   2.2191  149.278   3.6559  150.873   6.1197  146.912   9.0805  122.830   2.4664  121.207   3.6897 1.623093 4.438103 
1 1 1    3    8    6 o  357.913   4.5641  1281.01   23.310  1284.61   46.710  1277.43   46.531  358.414   6.4580  357.411   6.4513 1.002930 9.128216 
1 1 1    3    8    7 o  329.193   9.1527   0.0000   0.0000  ?   ?   1083.68   61.098  ?   ?   329.193   9.1527      ?      ? 
1 1 1    3    8    8 f  396.864   5.8112  1568.08   29.528  1549.52   46.333  1600.70   81.408  393.639   5.8419  400.088   10.048 -6.448761 11.62245 
1 1 1    3    8    9 o  230.581   2.1825  531.673   7.1644  530.868   14.299  532.482   14.358  230.406   3.0824  230.756   3.0905 -0.3499908 4.364899 
1 1 1    3    8   10 o  257.920   1.7757  665.078   6.4976  660.886   12.546  669.581   13.477  257.077   2.4287  258.763   2.5912 -1.685455 3.551466 
1 1 1    3    8   11 o  171.893   2.1944  295.754   5.3076  298.419   9.7044  292.537   11.715  172.748   2.7863  171.037   3.3909 1.710968 4.388879 
1 1 1    3    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   16 o  456.376   4.4946  2084.90   29.057  2119.36   55.166  2046.54   61.395  460.365   5.9531  452.387   6.7355 7.978302 8.989243 
1 1 1    3    8   17 o  379.490   3.2097  1445.28   17.196  1361.19   36.223  1521.28   32.737  368.944   4.8768  390.035   4.1744 -21.09177 6.419379 
1 1 1    3    8   18 o   45.713   0.7234   20.892   0.4727   20.122   0.9308   21.686   0.9605   44.857   1.0258   46.569   1.0201 -1.711315 1.446712 
1 1 1    3    8   19 o  161.968   1.5118  261.484   3.4491  272.336   7.6249  252.521   6.2979  165.026   2.2942  158.909   1.9694 6.116867 3.023599 
1 1 1    3    8   20 o  114.277   0.9654  130.573   1.5691  132.197   3.1886  128.999   3.0896  114.977   1.3784  113.578   1.3521 1.399437 1.930781 
1 1 1    3    8   21 o  264.331   2.3569  698.225   8.8208  706.883   18.815  690.584   16.606  265.873   3.5150  262.790   3.1409 3.083130 4.713853 
1 1 1    3    8   22 o   70.535   0.9641   49.890   0.9598   51.393   1.7824   48.136   2.0795   71.689   1.2326   69.380   1.4828 2.309433 1.928187 
1 1 1    3    8   23 o  363.516   2.7232  1321.44   14.074  1318.96   28.192  1323.91   28.103  363.175   3.8608  363.856   3.8416 -0.6809998 5.446420 
1 1 1    3    8   24 o  209.280   2.0328  437.976   6.0576  436.736   12.041  439.231   12.190  208.982   2.8614  209.578   2.8883 -0.5961914 4.065654 
1 1 1    3    8   25 o  247.745   1.9255  613.756   6.7823  612.008   13.418  615.543   13.715  247.388   2.6972  248.102   2.7487 -0.7134705 3.851013 
1 1 1    3    8   26 o  261.220   2.3097  683.143   8.5694  708.715   16.794  656.500   17.498  266.217   3.1358  256.223   3.3921 9.994537 4.619466 
1 1 1    3    8   27 o   82.968   0.8505   68.837   1.0051   68.792   2.0201   68.881   2.0003   82.941   1.2090   82.995   1.1964 -0.5370331E-01 1.700914 
1 1 1    3    8   28 o  184.697   1.4543  341.124   3.8197  342.613   7.6843  339.652   7.5951  185.098   2.0642  184.297   2.0492 0.8015289 2.908633 
1 1 1    3    8   29 o  177.986   1.4531  316.788   3.6786  317.778   7.3971  315.807   7.3179  178.263   2.0628  177.710   2.0471 0.5535736 2.906217 
1 1 1    3    8   30 o  195.123   1.9315  380.731   5.3671  382.055   10.744  379.411   10.724  195.462   2.7293  194.785   2.7337 0.6775055 3.862932 
1 1 1    3    8   31 o  189.362   1.9030  358.519   5.1291  355.754   10.021  361.418   10.506  188.614   2.6381  190.110   2.7435 -1.495590 3.806062 
1 1 1    3    8   32 o  249.699   2.1351  623.452   7.5844  618.415   15.012  628.595   15.329  248.680   3.0003  250.718   3.0386 -2.038376 4.270195 
1 1 1    3    8   33 o   96.983   1.1882   94.058   1.6438   94.865   3.2876   93.251   3.2876   97.399   1.6733   96.567   1.6875 0.8321533 2.376486 
1 1 1    3    8   34 o  194.384   1.5732  377.834   4.3493  375.331   8.6250  380.381   8.7735  193.735   2.2133  195.034   2.2364 -1.299026 3.146492 
1 1 1    3    8   35 o  122.591   1.1138  150.266   1.9426  151.467   3.9610  149.110   3.8124  123.072   1.5988  122.111   1.5512 0.9612274 2.227655 
1 1 1    3    8   36 o   58.339   0.9230   34.037   0.7699   33.183   1.5349   34.896   1.5448   57.605   1.3172   59.073   1.2934 -1.468246 1.846011 
1 1 1    3    8   37 f   17.143   2.7314   2.9558   0.7319   2.6538   1.5151   3.2381   1.4160   16.291   4.1273   17.995   3.5787 -1.704060 5.462781 
1 1 1    3    8   38 o   99.572   1.0470   99.141   1.4852   99.816   3.0004   98.479   2.9410   99.908   1.4905   99.237   1.4709 0.6712799 2.094066 
1 1 1    3    8   39 f  115.580   1.1485  133.589   1.8858  133.574   3.9313  133.603   3.6243  115.574   1.6884  115.587   1.5573 -0.1284790E-01 2.296930 
1 1 1    3    8   40 o  321.669   2.8760  1032.95   13.077  1060.37   28.271  1009.36   24.330  325.633   4.3124  317.705   3.8063 7.928558 5.751927 
1 1 1    3    8   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   43 o   72.426   1.4829   52.477   1.5390   53.295   3.0103   51.621   3.1490   73.003   2.0335   71.848   2.1590 1.155334 2.965824 
1 1 1    3    8   44 o   53.605   1.3705   28.746   1.0566   29.192   2.0696   28.281   2.1587   54.030   1.8824   53.180   1.9923 0.8497543 2.740970 
1 1 1    3    8   45 o  178.254   1.6925  317.744   4.2952  317.451   8.5953  318.035   8.5854  178.172   2.3960  178.335   2.3911 -0.1638794 3.384943 
1 1 1    3    8   46 o  105.889   1.2412  112.125   1.8740  111.877   3.7431  112.372   3.7530  105.772   1.7549  106.006   1.7557 -0.2337875 2.482310 
1 1 1    3    8   47 o  142.828   1.3345  203.999   2.7133  203.385   5.4265  204.613   5.4265  142.613   1.8900  143.043   1.8844 -0.4298553 2.668910 
1 1 1    3    8   48 o   76.693   1.4018   58.824   1.5398   59.414   3.0598   58.226   3.0995   77.081   1.9599   76.306   2.0046 0.7747040 2.803514 
1 1 1    3    8   49 o  138.802   1.4190  192.648   2.8030  192.166   5.4661  193.156   5.7533  138.624   1.9577  138.981   2.0546 -0.3567047 2.838004 
1 1 1    3    8   50 o  107.696   1.4104  116.026   2.1641  114.729   4.4660  117.244   4.1986  107.112   2.0648  108.280   1.9217 -1.167747 2.820742 
1 1 1    3    8   51 o  130.944   2.7581  171.080   5.1639  179.026   11.011  164.063   9.7242  133.800   4.0535  128.087   3.7413 5.713348 5.516150 
1 1 1    3    8   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   53 o  116.120   1.3680  134.826   2.2646  135.772   4.6046  133.910   4.4561  116.521   1.9594  115.720   1.9096 0.8016052 2.736037 
1 1 1    3    8   54 o   42.499   2.1209   18.055   1.3182   17.854   2.5548   18.270   2.7232   42.254   2.9221   42.743   3.0749 -0.4893112 4.241899 
1 1 1    3    8   55 o   60.809   1.6107   36.976   1.4110   36.352   2.8024   37.609   2.8420   60.292   2.2808   61.326   2.2749 -1.034054 3.221409 
1 1 1    3    8   56 o   56.376   1.4697   31.784   1.1932   31.034   2.3766   32.539   2.3964   55.708   2.0937   57.043   2.0632 -1.334942 2.939448 
1 1 1    3    8   57 o   30.035   2.8312   9.0728   1.2543   8.6052   2.8222   9.4469   2.2577   29.335   4.4698   30.736   3.4762 -1.401196 5.662454 
1 1 1    3    8   58 o   71.967   1.7034   51.780   1.7617   52.433   3.6045   51.156   3.4460   72.411   2.4475   71.523   2.3698 0.8874969 3.406800 
1 1 1    3    8   59 o   42.014   2.6365   17.618   1.6318   18.468   3.4460   16.854   3.0995   42.974   3.8380   41.053   3.6157 1.920898 5.272903 
1 1 1    3    8   60 o   54.706   2.3870   29.916   1.9026   29.351   3.7134   30.509   3.9015   54.176   3.3251   55.235   3.4255 -1.058922 4.773952 
1 1 1    3    8   61 o   44.349   2.7889   19.663   1.8265   20.141   3.7134   19.201   3.5946   44.879   3.9622   43.819   3.9258 1.060600 5.577707 
1 1 1    3    8   62 o   31.736   4.0610   10.061   1.9853   9.6647   3.8322   10.487   4.1194   31.088   5.6501   32.383   5.8348 -1.294916 8.122046 
1 1 1    3    8   63 o   70.005   2.0070   49.020   2.0215   49.324   3.8817   48.690   4.2184   70.231   2.7112   69.778   2.9600 0.4526443 4.013982 
1 1 1    3    8   64 o   99.853   1.7352   99.617   2.4770  102.619   5.1493   96.836   4.7730  101.301   2.5105   98.405   2.3960 2.895760 3.470325 
1 1 1    3    8   65 o   73.926   1.9982   54.649   2.1290   55.146   4.2778   54.156   4.2382   74.261   2.8265   73.591   2.8254 0.6697464 3.996458 
1 1 1    3    8   66 o   82.343   1.9532   67.807   2.3121   70.020   4.6541   65.623   4.5947   83.678   2.7362   81.008   2.7880 2.669724 3.906388 
1 1 1    3    8   67 o   43.638   2.9933   19.139   1.9245   20.914   3.7431   17.260   3.9610   45.732   3.9241   41.545   4.5211 4.186668 5.986545 
1 1 1    3    8   68 o   59.614   2.8902   35.533   2.5195   35.134   4.9611   35.946   5.1195   59.274   4.0468   59.955   4.1274 -0.6810455 5.780316 
1 1 1    3    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    9 o   59.148   2.7247   0.0000   0.0000  ?   ?    34.985   3.2975  ?   ?    59.148   2.7247      ?      ? 
1 1 1    3    9   10 o   75.899   0.9783   57.603   1.0592   57.404   2.0795   57.810   2.1587   75.766   1.3601   76.033   1.4066 -0.2674561 1.956632 
1 1 1    3    9   11 o  118.845   1.6159  127.542   2.3668  190.413   7.6546   99.400   3.4262  137.990   2.7463   99.700   1.7037 38.29063 3.231808 
1 1 1    3    9   12 o  250.815   1.8450  629.399   6.5683  639.685   12.804  618.564   13.487  252.920   2.5187  248.709   2.6968 4.210632 3.690029 
1 1 1    3    9   13 o  148.203   1.2637  219.598   2.6630  231.191   5.4166  208.386   5.2384  152.050   1.7709  144.356   1.8031 7.693924 2.527316 
1 1 1    3    9   14 o  279.972   1.9710  783.824   7.8425  789.281   15.775  778.428   15.596  280.941   2.7936  279.003   2.7811 1.938232 3.941912 
1 1 1    3    9   15 o   64.598   1.0435   41.767   0.9625   42.967   1.8815   40.511   1.9706   65.549   1.4198   63.648   1.5296 1.900814 2.087006 
1 1 1    3    9   16 o  256.902   1.8366  659.965   6.7061  654.450   13.329  665.550   13.497  255.822   2.5919  257.983   2.6027 -2.160477 3.673193 
1 1 1    3    9   17 o  144.065   1.1214  207.532   2.2971  209.149   4.6442  205.950   4.5452  144.620   1.5969  143.510   1.5749 1.110077 2.242854 
1 1 1    3    9   18 o   96.792   0.9418   93.627   1.2940   94.984   2.7232   92.399   2.4657   97.460   1.3872   96.125   1.2741 1.335091 1.883527 
1 1 1    3    9   19 o   68.791   0.9450   46.904   0.9138   43.392   1.6240   51.423   2.0894   65.873   1.2214   71.710   1.4423 -5.837097 1.889985 
1 1 1    3    9   20 o  136.749   1.3341  187.163   2.5923  191.621   5.0403  182.442   5.3374  138.427   1.8087  135.071   1.9615 3.356339 2.668178 
1 1 1    3    9   21 o   64.209   0.9924   41.214   0.9106   42.145   1.8617   40.323   1.7824   64.919   1.4183   63.500   1.3883 1.418827 1.984713 
1 1 1    3    9   22 o  207.794   1.9170  432.273   5.6597  448.975   11.111  414.931   11.536  211.890   2.6057  203.698   2.8123 8.191864 3.833910 
1 1 1    3    9   23 o  227.934   1.7781  519.540   5.7632  519.530   11.556  519.549   11.497  227.932   2.5210  227.936   2.5081 -0.4348755E-02 3.556164 
1 1 1    3    9   24 o  225.377   1.8105  508.197   5.7927  515.440   11.249  500.507   11.942  227.033   2.4641  223.720   2.6533 3.312866 3.620981 
1 1 1    3    9   25 o  110.310   0.9840  121.674   1.5446  122.869   3.1193  120.502   3.0598  110.846   1.3982  109.774   1.3850 1.072739 1.968021 
1 1 1    3    9   26 o  205.565   1.8927  422.963   5.5265  434.339   10.764  410.960   11.358  208.408   2.5666  202.721   2.7823 5.686676 3.785325 
1 1 1    3    9   27 o  114.689   1.0848  131.244   1.7603  127.137   3.2777  136.010   3.8025  112.755   1.4442  116.623   1.6190 -3.868088 2.169557 
1 1 1    3    9   28 o  104.864   1.1661  109.972   1.7427  110.659   3.4559  109.273   3.5154  105.195   1.6300  104.534   1.6681 0.6610107 2.332296 
1 1 1    3    9   29 o  202.547   1.6099  410.262   4.6358  409.563   9.4073  410.940   9.1399  202.377   2.3110  202.717   2.2420 -0.3397827 3.219805 
1 1 1    3    9   30 o   57.179   0.7703   32.677   0.6282   33.351   1.2972   32.044   1.2180   57.751   1.1124   56.608   1.0658 1.143002 1.540570 
1 1 1    3    9   31 o  179.739   1.8575  323.047   4.7544  322.175   9.3578  323.947   9.6647  179.492   2.5881  179.985   2.6651 -0.4930878 3.714983 
1 1 1    3    9   32 o  226.133   1.7737  511.360   5.7038  510.360   11.408  512.360   11.408  225.911   2.5108  226.354   2.5060 -0.4422913 3.547427 
1 1 1    3    9   33 o  190.616   1.9267  363.269   5.2293  368.776   10.645  357.952   10.279  192.035   2.7519  189.196   2.6972 2.839050 3.853302 
1 1 1    3    9   34 o   25.863   1.2196   6.6906   0.4596   6.6544   0.9605   6.7237   0.8813   25.796   1.7990   25.930   1.6471 -0.1340084 2.439150 
1 1 1    3    9   35 o   88.518   0.9996   78.429   1.2526   77.219   2.6736   79.496   2.3568   87.874   1.5083   89.161   1.3120 -1.286499 1.999105 
1 1 1    3    9   36 o   97.320   1.0621   94.714   1.4729   95.192   2.9311   94.231   2.9608   97.566   1.4907   97.073   1.5133 0.4934921 2.124195 
1 1 1    3    9   37 o   78.452   1.2642   61.544   1.4183   61.880   2.8717   61.217   2.8024   78.664   1.8046   78.241   1.7708 0.4228439 2.528316 
1 1 1    3    9   38 o  129.468   1.2837  167.869   2.3587  162.023   4.8918  173.312   4.5551  127.288   1.9073  131.648   1.7188 -4.359657 2.567473 
1 1 1    3    9   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9   41 o  116.185   1.3776  134.988   2.2825  135.475   4.5749  134.504   4.5551  116.394   1.9490  115.976   1.9475 0.4176178 2.755186 
1 1 1    3    9   42 o  227.352   1.8192  516.899   5.8819  515.232   11.823  518.549   11.705  226.987   2.5897  227.717   2.5557 -0.7295532 3.638371 
1 1 1    3    9   43 o  192.253   1.7587  369.604   4.8124  367.478   9.5657  371.756   9.6846  191.697   2.4790  192.810   2.4953 -1.112549 3.517351 
1 1 1    3    9   44 o   98.335   1.2006   96.729   1.6832   94.865   3.4064   98.549   3.3272   97.399   1.7333   99.272   1.6619 -1.873032 2.401284 
1 1 1    3    9   45 o  213.985   1.8475  457.349   5.5882  466.047   12.041  449.817   10.427  215.881   2.7711  212.089   2.4441 3.792328 3.694966 
1 1 1    3    9   46 o   71.283   1.2301   50.813   1.2551   51.344   2.5152   50.284   2.5053   71.655   1.7341   70.911   1.7450 0.7432022 2.460135 
1 1 1    3    9   47 o   56.562   1.6194   32.016   1.3170   32.490   2.5251   31.500   2.7529   57.000   2.1736   56.124   2.4011 0.8753586 3.238787 
1 1 1    3    9   48 o  192.201   1.8582  369.398   5.0837  370.479   10.328  368.350   10.011  192.478   2.6645  191.924   2.5907 0.5538483 3.716335 
1 1 1    3    9   49 o   98.104   4.2880   98.221   5.9068  110.521   10.665   82.952   13.240  105.129   4.9555   91.078   6.9993 14.05061 8.575938 
1 1 1    3    9   50 o  143.750   4.3160  206.799   8.9515  197.375   18.003  216.120   17.805  140.490   6.2673  147.010   5.9357 -6.520081 8.631993 
1 1 1    3    9   51 o   88.269   1.5011   77.914   1.8963   79.447   3.8124   76.397   3.7728   89.133   2.1136   87.405   2.1322 1.727638 3.002247 
1 1 1    3    9   52 o   25.710   3.3942   6.6201   1.3467   6.0009   2.6736   7.2486   2.7133   24.497   4.9559   26.923   4.6392 -2.426502 6.788431 
1 1 1    3    9   53 o   30.134   2.7124   9.0904   1.2279   9.6846   2.4558   8.4963   2.4558   31.120   3.7230   29.148   3.9455 1.971663 5.424757 
1 1 1    3    9   54 o   82.647   1.4250   68.295   1.6856   69.584   3.4163   67.039   3.3272   83.417   2.0232   81.878   2.0072 1.539627 2.849959 
1 1 1    3    9   55 o   58.337   1.8004   34.037   1.5175   34.549   3.0202   33.520   3.0499   58.779   2.5153   57.896   2.5766 0.8826637 3.600828 
1 1 1    3    9   56 o  136.566   1.6569  186.355   3.2172  183.363   6.1197  189.671   6.7831  135.411   2.2411  137.721   2.4410 -2.309448 3.313778 
1 1 1    3    9   57 o   56.159   2.1872   31.538   1.7849   31.856   3.5847   31.222   3.5550   56.441   3.0909   55.877   3.0953 0.5642509 4.374361 
1 1 1    3    9   58 o   54.293   2.2498   29.483   1.7774   30.668   3.5748   28.311   3.5352   55.378   3.1386   53.208   3.2243 2.170410 4.499698 
1 1 1    3    9   59 o   53.928   2.0062   29.091   1.5690   29.489   3.0796   28.677   3.1985   54.304   2.7652   53.551   2.9074 0.7528572 4.012395 
1 1 1    3    9   60 f   22.886   4.1648   5.3575   1.4816   6.2583   2.7529   4.3075   3.2084   25.017   5.0020   20.755   6.6606 4.262005 8.329653 
1 1 1    3    9   61 o   78.783   1.8860   62.076   2.1364   63.702   4.2778   60.454   4.2679   79.814   2.6364   77.752   2.6978 2.061348 3.772044 
1 1 1    3    9   62 f   73.884   2.1051   54.602   2.2429   56.850   4.5056   52.374   4.4660   75.399   2.9309   72.370   3.0224 3.028984 4.210115 
1 1 1    3    9   63 f   29.091   4.4410   8.4311   2.0175   9.4766   4.2976   7.5060   3.8025   30.784   6.3296   27.397   6.2311 3.386967 8.881989 
1 1 1    3    9   64 o   63.660   2.4377   40.527   2.2503   40.481   4.6541   40.570   4.3571   63.625   3.5580   63.695   3.3331 -0.6999969E-01 4.875312 
1 1 1    3    9   65 o   44.529   3.4547   19.822   2.2935   20.132   4.7036   19.528   4.4759   44.868   4.9667   44.190   4.8033 0.6782608 6.909425 
1 1 1    3    9   66 o   45.761   3.6375   20.957   2.4791   18.468   4.8423   23.568   5.0799   42.974   5.3063   48.547   4.9769 -5.572208 7.275060 
1 1 1    3    9   67 o   83.970   2.6726   70.668   3.2228   72.961   6.0999   68.099   6.8327   85.417   3.4990   82.522   4.0410 2.895142 5.345297 
1 1 1    3   10    0 o  173.097   1.7078  299.627   5.9414  299.627   5.9414  299.627   5.9414  173.097   1.7078  173.097   1.7078 -0.000000 0.000000 
1 1 1    3   10    1 o  321.235   2.1267  1031.89   9.7063  1036.52   19.557  1027.32   19.270  321.951   3.0231  320.519   2.9921 1.431885 4.253457 
1 1 1    3   10    2 o  325.150   2.1312  1057.22   9.8455  1054.69   19.686  1059.77   19.696  324.759   3.0168  325.540   3.0112 -0.7811584 4.262459 
1 1 1    3   10    3 o  213.950   1.4511  457.737   4.4114  455.778   8.7735  459.719   8.8726  213.490   2.0450  214.411   2.0592 -0.9210358 2.902100 
1 1 1    3   10    4 o  193.169   1.2969  373.037   3.5584  379.648   7.2684  366.696   6.9713  194.846   1.8563  191.493   1.8117 3.352585 2.593855 
1 1 1    3   10    5 o  101.572   0.8123  103.167   1.1734  102.985   2.3271  103.351   2.3667  101.481   1.1401  101.662   1.1574 -0.1803589 1.624656 
1 1 1    3   10    6 o  639.420   5.4955  4089.08   49.785  4079.25  105.094  4097.93   94.598  638.690   8.1750  640.151   7.3465 -1.461121 10.99102 
1 1 1    3   10    7 o  110.178   0.8627  121.390   1.3516  121.899   2.7232  120.889   2.6836  110.408   1.2264  109.949   1.2137 0.4583664 1.725419 
1 1 1    3   10    8 o  151.342   1.0715  229.016   2.3043  231.657   4.6739  226.448   4.5452  152.203   1.5278  150.482   1.5027 1.720825 2.142943 
1 1 1    3   10    9 o  169.226   1.3137  286.349   3.1610  289.665   6.3871  283.100   6.2583  170.195   1.8662  168.256   1.8496 1.939804 2.627461 
1 1 1    3   10   10 o  130.893   1.0201  171.327   1.8988  170.212   3.7827  172.450   3.8124  130.465   1.4417  131.320   1.4436 -0.8548737 2.040268 
1 1 1    3   10   11 o   26.430   0.9242   7.1082   0.3459   8.3972   0.6635   5.7038   0.7229   28.978   1.1230   23.883   1.4683 5.095392 1.848495 
1 1 1    3   10   12 o  131.697   1.0310  173.395   1.9302  170.717   3.7827  176.184   3.9412  130.659   1.4396  132.734   1.4764 -2.075272 2.062100 
1 1 1    3   10   13 o   93.824   0.8917   87.989   1.1889   89.122   2.4756   86.943   2.2875   94.404   1.3022   93.243   1.2186 1.160965 1.783476 
1 1 1    3   10   14 o  264.545   1.8575  699.838   6.9836  702.685   13.992  697.000   13.943  265.082   2.6262  264.008   2.6275 1.074280 3.714915 
1 1 1    3   10   15 o   49.725   0.6868   24.726   0.4877   24.598   0.9704   24.855   0.9803   49.596   0.9689   49.855   0.9737 -0.2588844 1.373603 
1 1 1    3   10   16 o  189.527   1.3024  359.167   3.5075  353.308   6.9416  365.151   7.0901  187.965   1.8375  191.089   1.8463 -3.124435 2.604845 
1 1 1    3   10   17 o  396.466   2.8711  1572.46   16.149  1554.33   33.361  1589.46   31.302  394.250   4.2085  398.681   3.9065 -4.430878 5.742146 
1 1 1    3   10   18 o  265.232   2.0284  703.443   7.6491  709.279   15.428  697.704   15.170  266.323   2.8809  264.141   2.8562 2.182220 4.056790 
1 1 1    3   10   19 o   73.838   0.9847   54.550   1.0339   47.601   2.0102   61.910   2.1290   68.993   1.4417   78.683   1.3415 -9.689423 1.969303 
1 1 1    3   10   20 o  141.720   1.1256  200.638   2.2614  196.444   4.2976  205.297   4.7730  140.158   1.5248  143.282   1.6560 -3.123322 2.251118 
1 1 1    3   10   21 o  182.147   1.3271  331.724   3.4354  336.395   6.9713  327.185   6.7732  183.411   1.8907  180.883   1.8627 2.527969 2.654129 
1 1 1    3   10   22 o   83.776   0.9838   70.266   1.1734   74.476   2.3370   66.019   2.3568   86.299   1.3435   81.252   1.4376 5.047188 1.967653 
1 1 1    3   10   23 o   64.535   0.8333   41.642   0.7673   41.095   1.5151   42.204   1.5547   64.105   1.1710   64.965   1.1857 -0.8592834 1.666500 
1 1 1    3   10   24 o   87.203   0.8651   76.030   1.0742   77.902   2.1785   74.209   2.1191   88.262   1.2256   86.144   1.2213 2.117805 1.730246 
1 1 1    3   10   25 o   43.041   0.8345   18.520   0.5147   18.933   1.0497   18.121   1.0100   43.513   1.1899   42.569   1.1703 0.9432869 1.668938 
1 1 1    3   10   26 o   32.884   1.5107   10.812   0.7251   10.883   1.4755   10.744   1.4259   32.989   2.1652   32.778   2.1074 0.2107964 3.021482 
1 1 1    3   10   27 o  205.751   1.7465  423.087   5.0831  427.269   10.873  419.416   9.5459  206.705   2.6135  204.797   2.3175 1.908279 3.493016 
1 1 1    3   10   28 o  133.660   1.2334  178.519   2.3365  181.075   4.9611  176.243   4.4165  134.564   1.8309  132.757   1.6531 1.807709 2.466783 
1 1 1    3   10   29 o  147.664   1.4533  219.262   3.0138  204.623   6.5059  231.895   5.6147  143.047   2.2562  152.281   1.8325 -9.234238 2.906665 
1 1 1    3   10   30 o   45.135   1.0097   20.412   0.6461   19.943   1.4160   20.805   1.1883   44.658   1.5582   45.612   1.2845 -0.9543648 2.019425 
1 1 1    3   10   31 o   81.362   1.2536   66.197   1.4580   66.168   2.8915   66.227   2.9410   81.344   1.7583   81.380   1.7873 -0.3650665E-01 2.507249 
1 1 1    3   10   32 o   64.279   0.8661   41.320   0.7945   41.481   1.5646   41.154   1.6141   64.406   1.2034   64.152   1.2459 0.2541885 1.732186 
1 1 1    3   10   33 o   49.829   1.4961   24.864   1.0730   25.627   2.0696   24.043   2.2280   50.624   2.0044   49.034   2.2216 1.589832 2.992212 
1 1 1    3   10   34 o  166.188   1.3573  276.171   3.2082  273.396   6.3672  278.990   6.4663  165.347   1.9143  167.030   1.9246 -1.683289 2.714531 
1 1 1    3   10   35 o  146.183   1.5841  213.694   3.3000  213.892   6.5950  213.496   6.6049  146.250   2.2376  146.115   2.2430 0.1354675 3.168219 
1 1 1    3   10   36 o   0.0000   11.368  -6.9420   1.0871 -10.9719   3.6144  -5.2087   1.5547   0.0000   19.012   0.0000   12.469 0.000000 22.73556 
1 1 1    3   10   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10   38 o  123.254   1.5134  148.882   2.5104  137.109   4.0996  167.479   6.4762  117.093   1.7377  129.414   2.4784 -12.32040 3.026864 
1 1 1    3   10   39 o  145.451   1.2679  211.533   2.6235  213.704   5.3275  209.426   5.1691  146.186   1.8109  144.716   1.7751 1.470551 2.535808 
1 1 1    3   10   40 f  141.497   1.2577  200.215   2.5325  201.524   5.0700  198.910   5.0601  141.959   1.7746  141.035   1.7827 0.9237823 2.515398 
1 1 1    3   10   41 o  147.445   1.2404  217.396   2.6018  219.794   5.2285  215.021   5.1790  148.254   1.7530  146.636   1.7554 1.618561 2.480812 
1 1 1    3   10   42 o   81.085   0.9082   65.747   1.0496   65.831   2.0894   65.663   2.1092   81.136   1.2775   81.033   1.2912 0.1038055 1.816373 
1 1 1    3   10   43 o  117.537   1.4520  138.025   2.4270  135.495   4.6145  140.832   5.1195  116.402   1.9656  118.673   2.1377 -2.270500 2.904024 
1 1 1    3   10   44 o   90.110   1.3114   81.166   1.6872   79.754   3.2876   82.655   3.4658   89.305   1.8221   90.915   1.8865 -1.609924 2.622761 
1 1 1    3   10   45 o  109.507   1.3879  119.909   2.1683  119.136   4.2877  120.700   4.3868  109.149   1.9468  109.864   1.9786 -0.7143784 2.775797 
1 1 1    3   10   46 o  129.910   1.2913  168.760   2.3885  169.301   4.8423  168.232   4.7135  130.116   1.8476  129.704   1.8045 0.4116211 2.582619 
1 1 1    3   10   47 o   93.226   1.8781   87.278   2.4847   91.627   4.6640   82.319   5.3176   95.722   2.4060   90.730   2.8846 4.992325 3.756299 
1 1 1    3   10   48 o  188.379   2.9275  353.779   7.8411  337.593   14.596  372.568   16.943  183.737   3.9300  193.020   4.3401 -9.283234 5.855044 
1 1 1    3   10   49 o   56.118   1.4086   31.463   1.1311   31.024   2.1191   31.965   2.4261   55.699   1.8709   56.538   2.1063 -0.8381615 2.817214 
1 1 1    3   10   50 o   67.160   1.1795   45.093   1.1324   44.759   2.1884   45.452   2.3469   66.902   1.6160   67.418   1.7186 -0.5160599 2.359075 
1 1 1    3   10   51 o   24.235   2.3013   5.8547   0.8368   5.5850   1.5547   6.1692   1.8121   23.633   3.0876   24.838   3.4134 -1.205357 4.602651 
1 1 1    3   10   52 o   66.646   1.1965   44.381   1.1302   43.996   2.0795   44.838   2.4756   66.330   1.5495   66.961   1.8237 -0.6314850 2.393048 
1 1 1    3   10   53 o   58.016   1.6594   33.655   1.3881   33.787   2.8420   33.530   2.7133   58.127   2.3953   57.905   2.2973 0.2218895 3.318891 
1 1 1    3   10   54 o   61.577   1.5097   38.744   1.2652   33.490   2.9806   42.620   2.1983   57.870   2.5204   65.284   1.6625 -7.413471 3.019301 
1 1 1    3   10   55 o   75.916   1.2246   57.560   1.3255   56.127   2.5152   59.157   2.8024   74.918   1.6602   76.914   1.8007 -1.995728 2.449271 
1 1 1    3   10   56 o   39.880   1.6511   15.963   0.9491   16.686   1.7824   15.141   2.0300   40.848   2.1264   38.911   2.5265 1.936802 3.302247 
1 1 1    3   10   57 o   44.095   1.4774   19.435   0.9427   18.864   1.8418   20.033   1.9310   43.433   2.0710   44.758   2.1075 -1.324951 2.954746 
1 1 1    3   10   58 o   49.419   1.2605   24.434   0.8957   24.855   1.7527   23.994   1.8319   49.855   1.7279   48.983   1.8356 0.8716354 2.520902 
1 1 1    3   10   59 o   64.259   1.2391   41.285   1.1406   40.956   2.2280   41.630   2.3370   63.997   1.7177   64.521   1.7863 -0.5239410 2.478154 
1 1 1    3   10   60 o   62.986   2.2764   39.664   2.0786   40.125   4.2481   39.223   4.0699   63.344   3.2689   62.629   3.1690 0.7153282 4.552850 
1 1 1    3   10   61 o   54.327   2.4276   29.650   1.9116   32.094   3.7035   27.043   3.9511   56.651   3.1795   52.003   3.6694 4.647961 4.855247 
1 1 1    3   10   62 o   65.922   1.8949   43.459   1.8019   43.650   3.5550   43.264   3.6540   66.068   2.6377   65.775   2.7213 0.2929153 3.789896 
1 1 1    3   10   63 o   79.407   1.9164   63.023   2.1856   64.049   4.5353   62.068   4.2184   80.030   2.7850   78.783   2.6332 1.247047 3.832783 
1 1 1    3   10   64 o   62.424   2.4992   38.837   2.2620   35.579   4.2679   42.511   4.8126   59.648   3.4763   65.200   3.5917 -5.552059 4.998458 
1 1 1    3   10   65 o   18.445   6.5086   3.5003   2.0769   4.7234   4.1887   2.2974   4.1194   21.733   8.1198   15.157   10.174 6.576454 13.01716 
1 1 1    3   11    0 o  115.282   1.3450  132.900   3.1193  132.900   3.1193  132.900   3.1193  115.282   1.3450  115.282   1.3450 -0.000000 0.000000 
1 1 1    3   11    1 o  223.477   1.5745  499.418   4.9931  499.408   9.6746  499.428   10.318  223.474   2.1542  223.479   2.2968 -0.4440308E-02 3.148931 
1 1 1    3   11    2 o  164.735   1.2163  271.312   2.8428  269.593   5.4760  273.168   5.9117  164.193   1.6592  165.278   1.7789 -1.085007 2.432525 
1 1 1    3   11    3 o  142.048   1.0428  201.799   2.1016  202.425   4.0600  201.128   4.3571  142.276   1.4197  141.820   1.5279 0.4566193 2.085680 
1 1 1    3   11    4 o  108.180   0.8560  116.773   1.3123  111.887   2.4756  122.285   2.7925  105.777   1.1638  110.582   1.2555 -4.805679 1.711927 
1 1 1    3   11    5 o  157.647   1.1115  248.526   2.4904  248.451   5.0106  248.600   4.9512  157.623   1.5815  157.671   1.5624 -0.4711914E-01 2.223088 
1 1 1    3   11    6 o  183.746   1.2827  337.634   3.3495  335.018   6.7039  340.247   6.6940  183.035   1.8223  184.458   1.8057 -1.422745 2.565360 
1 1 1    3   11    7 f  131.083   0.9527  171.830   1.7749  171.302   3.5748  172.351   3.5253  130.882   1.3586  131.283   1.3358 -0.4003754 1.905308 
1 1 1    3   11    8 o   61.949   0.6731   38.375   0.5940   38.471   1.2081   38.283   1.1685   62.025   0.9664   61.873   0.9372 0.1518555 1.346145 
1 1 1    3   11    9 o  225.039   1.5617  506.468   4.9916  504.290   10.170  508.568   9.8034  224.564   2.2530  225.514   2.1632 -0.9504547 3.123384 
1 1 1    3   11   10 o   29.328   0.9853   8.5813   0.4166   8.2388   0.7823   8.9716   0.8912   28.703   1.3318   29.953   1.4525 -1.249283 1.970655 
1 1 1    3   11   11 o   56.846   0.8038   32.370   0.6511   34.817   1.2972   29.905   1.3071   59.006   1.0892   54.686   1.1823 4.320107 1.607551 
1 1 1    3   11   12 o  317.791   2.2127  1009.57   9.9902  984.715   19.597  1035.43   20.379  313.802   3.1071  321.780   3.1512 -7.978546 4.425399 
1 1 1    3   11   13 o   62.544   0.6805   39.113   0.6064   38.600   1.1982   39.639   1.2279   62.129   0.9569   62.960   0.9677 -0.8312111 1.360935 
1 1 1    3   11   14 o   49.371   0.7790   24.368   0.5485   24.518   1.1487   24.231   1.0497   49.516   1.1466   49.225   1.0549 0.2908287 1.558050 
1 1 1    3   11   15 o   83.865   0.8615   70.504   1.0215   67.812   2.1686   72.901   1.9310   82.348   1.3064   85.382   1.1234 -3.034538 1.722974 
1 1 1    3   11   16 o  244.801   1.8497  598.141   6.4036  618.019   13.754  580.826   11.982  248.600   2.7512  241.003   2.4732 7.596649 3.699371 
1 1 1    3   11   17 o  197.399   1.4613  388.879   4.0513  398.275   8.9716  381.144   7.3872  199.568   2.2352  195.229   1.8829 4.339233 2.922564 
1 1 1    3   11   18 o  144.941   1.3066  209.944   2.6788  212.179   5.7434  207.990   5.0205  145.664   1.9583  144.219   1.7302 1.444977 2.613152 
1 1 1    3   11   19 o  145.318   1.2299  211.076   2.5319  212.991   5.3671  209.367   4.7928  145.942   1.8273  144.695   1.6468 1.247009 2.459895 
1 1 1    3   11   20 o   49.894   1.0737   24.996   0.7632   23.340   1.6042   26.499   1.4557   48.311   1.6327   51.477   1.3950 -3.165565 2.147463 
1 1 1    3   11   21 o  114.832   1.0900  131.842   1.7752  132.316   3.7431  131.415   3.3767  115.029   1.6157  114.636   1.4635 0.3923569 2.179941 
1 1 1    3   11   22 o  166.063   1.2332  275.747   2.9110  278.673   5.8820  272.881   5.7632  166.935   1.7526  165.191   1.7353 1.744186 2.466321 
1 1 1    3   11   23 o  100.286   0.9071  100.569   1.2947   99.737   2.5746  101.410   2.6043   99.868   1.2808  100.703   1.2849 -0.8343658 1.814210 
1 1 1    3   11   24 o   89.121   0.8739   79.424   1.1090   80.200   2.2280   78.655   2.2082   89.554   1.2354   88.688   1.2363 0.8666763 1.747810 
1 1 1    3   11   25 o  135.126   1.2395  182.589   2.3839  182.769   4.7928  182.412   4.7433  135.192   1.7611  135.060   1.7447 0.1319122 2.479013 
1 1 1    3   11   26 o  230.959   2.2537  533.388   7.4111  537.126   14.982  529.729   14.665  231.760   3.2101  230.158   3.1642 1.601395 4.507403 
1 1 1    3   11   27 o   23.270   1.5037   5.5286   0.5046   6.7732   0.9803   4.2085   1.0398   26.025   1.8198   20.515   2.3944 5.510777 3.007484 
1 1 1    3   11   28 o  209.398   1.6544  438.472   4.9264  438.033   9.8232  438.914   9.8826  209.292   2.3338  209.503   2.3455 -0.2104492 3.308708 
1 1 1    3   11   29 o   69.552   1.1174   48.373   1.1115   49.116   2.2379   47.640   2.2082   70.083   1.5789   69.022   1.5815 1.060684 2.234740 
1 1 1    3   11   30 o  276.601   2.1131  765.080   8.3106  764.782   16.656  765.377   16.587  276.547   2.9952  276.654   2.9816 -0.1073914 4.226251 
1 1 1    3   11   31 f  128.013   1.1023  163.876   2.0077  163.320   4.0204  164.429   4.0105  127.797   1.5634  128.230   1.5544 -0.4331894 2.204594 
1 1 1    3   11   32 o  146.594   1.3065  214.887   2.7254  213.347   5.3968  216.457   5.5057  146.064   1.8359  147.125   1.8594 -1.060532 2.612980 
1 1 1    3   11   33 o   77.183   0.9983   59.582   1.0986   59.157   2.2478   59.989   2.1488   76.914   1.4477   77.452   1.3750 -0.5388489 1.996570 
1 1 1    3   11   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   11   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   11   36 o  102.686   1.0141  105.441   1.4828  106.441   2.9806  104.451   2.9509  103.170   1.4345  102.201   1.4336 0.9691620 2.028103 
1 1 1    3   11   37 o   89.484   1.2935   80.068   1.6535   79.388   3.2678   80.764   3.3470   89.100   1.8153   89.869   1.8433 -0.7690887 2.587065 
1 1 1    3   11   38 o   93.438   1.0429   87.314   1.3888   86.478   2.7925   88.141   2.7628   92.993   1.4895   93.884   1.4600 -0.8902130 2.085743 
1 1 1    3   11   39 f  147.826   1.2794  218.529   2.6907  218.803   5.3275  218.249   5.4364  147.920   1.7900  147.732   1.8286 0.1875610 2.558888 
1 1 1    3   11   40 o   77.976   1.0444   61.066   1.1542   56.424   2.4063   65.346   2.2181   75.116   1.5850   80.837   1.3605 -5.721008 2.088842 
1 1 1    3   11   41 o  197.775   1.8955  390.050   5.2862  404.662   11.625  377.866   9.6945  201.162   2.8691  194.388   2.4778 6.774353 3.790941 
1 1 1    3   11   42 o  100.281   1.4224  100.531   2.0361  102.054   4.1788   99.083   3.9709  101.022   2.0475   99.541   1.9750 1.481194 2.844816 
1 1 1    3   11   43 o  147.771   1.3456  218.096   2.8067  214.843   5.1988  221.913   6.0999  146.575   1.7628  148.967   2.0335 -2.392319 2.691220 
1 1 1    3   11   44 o  105.696   1.2101  111.904   1.8106  114.581   3.4163  108.887   3.8520  107.042   1.5841  104.349   1.8297 2.693527 2.420141 
1 1 1    3   11   45 o   7.3294   17.735   0.5011   4.1641   2.1488   7.0802  -1.8518   10.110   14.659   15.720   0.0000   31.797 14.65886 35.47068 
1 1 1    3   11   46 o  145.416   4.0292  210.247   8.3061  222.715   18.923  200.494   14.804  149.236   6.2109  141.596   5.1345 7.640488 8.058405 
1 1 1    3   11   47 o   57.333   1.0758   32.870   0.8838   32.559   1.7626   33.183   1.7725   57.061   1.5242   57.605   1.5185 -0.5440674 2.151505 
1 1 1    3   11   48 o  145.086   1.2664  210.455   2.6129  208.297   5.1096  212.714   5.3473  144.325   1.7595  145.847   1.8218 -1.522018 2.532724 
1 1 1    3   11   49 o  111.643   1.5512  124.635   2.4729  125.414   4.9908  123.869   4.9017  111.988   2.2065  111.297   2.1807 0.6918411 3.102312 
1 1 1    3   11   50 o  114.776   1.1286  131.713   1.8431  132.653   3.7827  130.821   3.5946  115.175   1.6306  114.377   1.5607 0.7980499 2.257162 
1 1 1    3   11   51 o   68.344   0.9838   46.710   0.9605   46.838   1.9112   46.581   1.9310   68.439   1.3823   68.250   1.4003 0.1883621 1.967610 
1 1 1    3   11   52 o   33.146   1.0698   10.982   0.5110   10.903   0.9704   11.071   1.0794   33.019   1.4382   33.273   1.5843 -0.2539406 2.139693 
1 1 1    3   11   53 o   87.104   1.2199   75.873   1.5175   75.476   3.0400   76.268   3.0301   86.877   1.7323   87.332   1.7179 -0.4547348 2.439749 
1 1 1    3   11   54 o  153.861   1.3738  236.586   3.0037  232.281   5.7929  241.223   6.2385  152.408   1.8888  155.313   1.9955 -2.905838 2.747656 
1 1 1    3   11   55 o   61.003   1.3370   37.211   1.1701   37.144   2.2776   37.283   2.4063   60.946   1.8407   61.059   1.9396 -0.1136284 2.674024 
1 1 1    3   11   56 o   60.466   1.9573   37.765   1.5817   31.222   3.8520   42.323   2.6836   55.877   3.3467   65.056   2.0308 -9.179138 3.914632 
1 1 1    3   11   57 o   32.069   1.9360   10.317   0.9071   10.724   1.7032   9.8529   1.9409   32.748   2.5047   31.389   2.9527 1.358665 3.871971 
1 1 1    3   11   58 o   44.554   1.5275   19.817   0.9811   19.280   1.8418   20.429   2.0993   43.909   2.0495   45.198   2.2656 -1.289101 3.055043 
1 1 1    3   11   59 o   58.939   1.3460   34.744   1.1366   34.886   2.1785   34.589   2.3766   59.065   1.8163   58.812   1.9869 0.2520180 2.691957 
1 1 1    3   11   60 o   24.981   1.9578   6.3108   0.7159   6.9218   1.3269   5.5949   1.5547   26.309   2.4113   23.653   3.0852 2.655825 3.915673 
1 1 1    3   11   61 o   18.161   2.4491   3.2706   0.6754   3.0697   1.1883   3.5352   1.5646   17.521   3.1143   18.802   3.7806 -1.281328 4.898139 
1 1 1    3   11   62 o   43.144   3.4028   18.672   2.1785   19.587   4.1590   17.666   4.5749   44.257   4.4727   42.031   5.1293 2.226345 6.805514 
1 1 1    3   11   63 o   62.277   2.6734   38.779   2.4257   39.461   4.9116   38.114   4.7928   62.818   3.7948   61.737   3.7667 1.081234 5.346798 
1 1 1    3   11   64 f   46.165   3.2653   21.431   2.2151   22.865   4.1788   19.815   4.7135   47.817   4.1863   44.514   5.0123 3.303280 6.530580 
1 1 1    3   12    0 o  225.925   2.1267  510.419   9.6548  510.419   9.6548  510.419   9.6548  225.925   2.1267  225.925   2.1267 -0.000000 0.000000 
1 1 1    3   12    1 o  116.697   0.8878  136.185   1.4730  134.376   2.9410  138.000   2.9509  115.921   1.2617  117.473   1.2493 -1.552856 1.775589 
1 1 1    3   12    2 o  311.818   2.1169  972.297   9.3649  972.000   18.131  972.614   19.369  311.769   2.8944  311.868   3.0900 -0.9844971E-01 4.233875 
1 1 1    3   12    3 o  235.624   1.7412  554.047   5.7648  567.952   12.744  542.563   10.526  238.318   2.6590  232.930   2.2487 5.387772 3.482356 
1 1 1    3   12    4 o  154.414   1.1529  238.382   2.5273  240.173   5.2285  236.707   4.8918  154.975   1.6778  153.853   1.5816 1.122253 2.305763 
1 1 1    3   12    5 o   70.814   0.7416   50.052   0.7362   51.047   1.6537   49.255   1.3269   71.447   1.1481   70.182   0.9391 1.265518 1.483207 
1 1 1    3   12    6 f  309.562   2.3728  956.841   10.309  973.654   22.865  943.036   18.775  312.034   3.6425  307.089   3.0419 4.945404 4.745634 
1 1 1    3   12    7 o  194.364   1.6291  377.657   4.4901  380.252   9.4370  375.301   8.5656  195.001   2.4049  193.727   2.1983 1.273697 3.258209 
1 1 1    3   12    8 o  149.223   1.2686  222.299   2.6549  226.478   5.9216  218.903   4.8126  150.492   1.9547  147.954   1.6175 2.538254 2.537204 
1 1 1    3   12    9 o   27.218   1.0082   7.3260   0.3941   8.9518   0.8813   6.0108   0.7130   29.920   1.4382   24.517   1.4133 5.402664 2.016428 
1 1 1    3   12   10 o  147.213   1.1644  216.665   2.4311  217.922   5.0898  215.516   4.6541  147.622   1.7140  146.805   1.5767 0.8172760 2.328881 
1 1 1    3   12   11 o   74.780   0.9521   55.307   0.9768   59.711   2.3865   52.255   1.6537   77.273   1.5291   72.288   1.1349 4.985603 1.904223 
1 1 1    3   12   12 o  141.558   1.0921  200.382   2.1983  198.622   4.3769  202.158   4.4165  140.934   1.5444  142.182   1.5447 -1.248657 2.184297 
1 1 1    3   12   13 o  200.404   1.5913  401.598   4.5350  398.512   9.0013  404.731   9.1399  199.628   2.2419  201.179   2.2589 -1.551544 3.182592 
1 1 1    3   12   14 f   74.307   0.7258   55.241   0.7671   56.285   1.5052   54.156   1.5646   75.024   0.9965   73.591   1.0555 1.432571 1.451558 
1 1 1    3   12   15 o  236.180   1.6565  557.819   5.5525  558.030   10.774  557.594   11.457  236.227   2.2695  236.134   2.4136 0.9223938E-01 3.313039 
1 1 1    3   12   16 o  124.623   0.9431  155.278   1.6704  157.181   3.4064  153.448   3.2777  125.372   1.3512  123.874   1.3160 1.497803 1.886198 
1 1 1    3   12   17 o   46.723   0.7372   21.798   0.4916   22.756   1.0299   20.924   0.9407   47.703   1.0675   45.743   1.0170 1.960442 1.474381 
1 1 1    3   12   18 o  152.040   1.2314  231.252   2.6603  227.339   5.4265  235.014   5.2186  150.778   1.7889  153.302   1.6927 -2.523804 2.462809 
1 1 1    3   12   19 o  152.677   1.1859  233.100   2.5745  233.469   5.1790  232.736   5.1195  152.797   1.6854  152.557   1.6688 0.2399750 2.371813 
1 1 1    3   12   20 o  241.544   2.0011  583.603   6.8540  579.726   14.339  587.153   13.131  240.775   2.9594  242.312   2.6945 -1.537369 4.002281 
1 1 1    3   12   21 o  173.576   1.8262  297.695   4.4662  364.963   10.031  243.708   8.0507  191.040   2.6076  156.111   2.5575 34.92853 3.652484 
1 1 1    3   12   22 o  110.953   0.9114  123.107   1.4383  123.562   2.8717  122.651   2.8816  111.159   1.2843  110.748   1.2934 0.4105453 1.822729 
1 1 1    3   12   23 o  100.180   0.8942  100.284   1.2732  102.876   2.6439   97.875   2.4558  101.428   1.2951   98.932   1.2335 2.495865 1.788491 
1 1 1    3   12   24 o  112.675   1.0634  126.960   1.7057  128.078   3.4064  125.840   3.4163  113.171   1.4951  112.178   1.5125 0.9930954 2.126755 
1 1 1    3   12   25 o  115.732   1.1729  133.939   1.9334  134.801   3.8718  133.078   3.8619  116.104   1.6556  115.360   1.6619 0.7444000 2.345828 
1 1 1    3   12   26 o  130.787   1.1414  171.026   2.1231  172.411   4.3373  169.697   4.1590  131.305   1.6413  130.268   1.5867 1.037292 2.282867 
1 1 1    3   12   27 o   45.373   0.9768   20.586   0.6360   20.666   1.2972   20.508   1.2477   45.460   1.4050   45.286   1.3573 0.1745949 1.953533 
1 1 1    3   12   28 o  171.092   1.4321  292.721   3.4856  294.151   6.9911  291.299   6.9515  171.508   2.0262  170.675   2.0245 0.8334351 2.864220 
1 1 1    3   12   29 o  224.419   1.7701  503.635   5.6493  505.389   11.338  501.893   11.259  224.809   2.5078  224.030   2.4989 0.7788086 3.540260 
1 1 1    3   12   30 o   75.230   2.3610   56.366   2.5573   51.938   4.7829   61.454   5.4958   72.068   3.2452   78.393   3.4303 -6.324707 4.722101 
1 1 1    3   12   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   33 o  182.057   1.4857  331.433   3.8466  332.790   7.7833  330.107   7.6050  182.425   2.1210  181.688   2.0810 0.7369995 2.971338 
1 1 1    3   12   34 o   84.859   1.0517   72.217   1.2637   75.189   2.3964   68.901   2.6736   86.712   1.3710   83.007   1.5952 3.704979 2.103369 
1 1 1    3   12   35 o  100.732   1.3106  101.453   1.8828  100.777   3.6738  102.163   3.8619  100.388   1.8134  101.076   1.8927 -0.6881332 2.621222 
1 1 1    3   12   36 o  158.553   1.5293  251.231   3.4283  249.085   6.3970  253.710   7.3872  157.824   2.0138  159.283   2.3023 -1.458313 3.058694 
1 1 1    3   12   37 o   88.209   1.1756   77.942   1.4555   79.091   2.6439   76.536   3.2381   88.933   1.4743   87.485   1.8315 1.448166 2.351127 
1 1 1    3   12   38 o  127.756   1.2019  163.219   2.1859  163.835   4.3571  162.598   4.3868  127.998   1.6908  127.514   1.7087 0.4844360 2.403842 
1 1 1    3   12   39 o  150.024   1.2839  224.984   2.7383  228.736   5.6345  221.438   5.3275  151.240   1.8514  148.808   1.7794 2.432297 2.567899 
1 1 1    3   12   40 o  199.759   1.6129  399.034   4.5823  400.948   9.1795  397.126   9.1498  200.237   2.2792  199.280   2.2826 0.9567413 3.225709 
1 1 1    3   12   41 o   76.215   0.9451   58.095   1.0274   56.919   2.0597   59.266   2.0498   75.445   1.3529   76.984   1.3200 -1.539650 1.890170 
1 1 1    3   12   42 f  124.827   1.6245  155.816   2.8939  152.755   5.7533  158.914   5.8226  123.594   2.3060  126.061   2.2887 -2.467125 3.248935 
1 1 1    3   12   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   45 o   92.333   1.0645   85.238   1.4006   86.032   2.8618   84.477   2.7430   92.753   1.5301   91.912   1.4803 0.8418961 2.128913 
1 1 1    3   12   46 o   86.634   1.0200   75.026   1.2593   76.397   2.5845   73.723   2.4558   87.405   1.4662   85.862   1.4184 1.543068 2.039956 
1 1 1    3   12   47 o   63.233   1.0858   39.983   0.9828   40.432   1.9805   39.540   1.9508   63.586   1.5387   62.881   1.5325 0.7047043 2.171670 
1 1 1    3   12   48 o   93.615   1.0538   87.641   1.4061   86.567   2.8123   88.716   2.8123   93.041   1.4992   94.189   1.4812 -1.147690 2.107553 
1 1 1    3   12   49 o  141.194   1.2628  199.340   2.5369  200.761   5.1493  197.959   5.0007  141.690   1.8056  140.698   1.7660 0.9923859 2.525659 
1 1 1    3   12   50 o   33.768   1.3590   11.423   0.6652   10.952   1.3764   11.863   1.2873   33.094   2.0181   34.443   1.8206 -1.348930 2.717963 
1 1 1    3   12   51 o   89.168   1.0668   79.501   1.3563   78.774   2.6736   80.249   2.7529   88.755   1.4936   89.582   1.5236 -0.8273468 2.133581 
1 1 1    3   12   52 o  101.687   1.0629  103.402   1.5398  102.104   3.0697  104.708   3.0896  101.046   1.5077  102.327   1.4987 -1.280571 2.125857 
1 1 1    3   12   53 o   49.924   1.1083   24.926   0.7945   24.825   1.6141   25.023   1.5646   49.825   1.5943   50.023   1.5401 -0.1983490 2.216682 
1 1 1    3   12   54 o  109.035   1.2075  118.882   1.8764  119.710   3.7827  118.066   3.7233  109.412   1.7152  108.658   1.7000 0.7537918 2.414949 
1 1 1    3   12   55 o   90.578   1.1132   82.032   1.4381   84.497   2.9113   79.625   2.8420   91.922   1.5702   89.233   1.5785 2.689400 2.226441 
1 1 1    3   12   56 o   46.232   1.1095   21.374   0.7377   21.221   1.4755   21.528   1.4755   46.066   1.5745   46.398   1.5637 -0.3319931 2.219055 
1 1 1    3   12   57 o   57.190   1.1022   32.708   0.9036   32.935   1.8022   32.480   1.8121   57.389   1.5493   56.991   1.5683 0.3982430 2.204474 
1 1 1    3   12   58 o   83.976   1.1664   70.521   1.3987   71.040   2.7925   70.000   2.8024   84.285   1.6406   83.666   1.6583 0.6190796 2.332713 
1 1 1    3   12   59 o   28.485   1.4728   8.0932   0.6006   7.9516   1.0596   8.2784   1.3863   28.199   1.8200   28.772   2.3159 -0.5735893 2.945512 
1 1 1    3   12   60 o  105.258   1.3423  110.368   1.9832  114.799   4.4858  106.857   3.5550  107.144   2.0733  103.372   1.7054 3.772514 2.684591 
1 1 1    3   12   61 o   50.511   1.3400   25.506   0.9676   25.618   2.0894   25.410   1.8022   50.614   2.0236   50.408   1.7570 0.2058487 2.679960 
1 1 1    3   12   62 o   5.2421   15.437   0.8027   1.5449   1.0992   1.8617  -0.6437   9.0805   10.484   6.7229   0.0000   30.134 10.48412 30.87471 
1 1 1    3   13    0 o   20.778   1.5838   4.3174   0.6833   4.3174   0.6833   4.3174   0.6833   20.778   1.5838   20.778   1.5838 -0.000000 0.000000 
1 1 1    3   13    1 o   99.890   0.8786   99.759   1.2449  100.252   2.6142   99.311   2.3766  100.126   1.2971   99.655   1.1854 0.4708786 1.757116 
1 1 1    3   13    2 o  172.469   1.3376  297.501   3.2730  298.577   6.3078  296.339   6.8030  172.794   1.8157  172.145   1.9647 0.6487885 2.675244 
1 1 1    3   13    3 o  164.072   1.1851  269.248   2.7619  271.781   5.4265  266.622   5.6246  164.858   1.6377  163.286   1.7133 1.572220 2.370119 
1 1 1    3   13    4 o  200.466   1.4102  401.931   4.0116  403.879   7.7833  399.859   8.2784  200.967   1.9272  199.965   2.0594 1.002762 2.820484 
1 1 1    3   13    5 o   67.700   0.7063   45.751   0.6775   44.511   1.2675   47.175   1.4557   66.717   0.9432   68.684   1.0516 -1.967300 1.412667 
1 1 1    3   13    6 o   89.594   0.8558   80.235   1.0911   82.249   2.2379   78.318   2.1290   90.691   1.2255   88.498   1.1948 2.193909 1.711580 
1 1 1    3   13    7 o   71.915   1.0907   51.491   1.0974   49.869   1.9409   53.602   2.5251   70.618   1.3611   73.213   1.7046 -2.595551 2.181377 
1 1 1    3   13    8 o  239.253   2.0634  571.061   6.8987  560.278   12.358  584.687   15.616  236.702   2.5963  241.803   3.2078 -5.101181 4.126820 
1 1 1    3   13    9 o   90.318   1.0912   81.654   1.4027   83.972   2.7331   79.209   2.8816   91.636   1.4793   89.000   1.6044 2.636826 2.182323 
1 1 1    3   13   10 o  140.418   1.3739  197.391   2.7332  201.058   5.1988  193.325   5.7632  141.795   1.8215  139.041   2.0573 2.753845 2.747756 
1 1 1    3   13   11 o  277.990   2.3553  771.559   9.1603  761.346   16.497  784.310   20.597  275.925   2.9735  280.055   3.6535 -4.130310 4.710553 
1 1 1    3   13   12 o   49.544   0.8587   24.540   0.6088   23.736   1.1982   25.370   1.2378   48.720   1.2145   50.369   1.2141 -1.648933 1.717315 
1 1 1    3   13   13 o  195.062   1.7203  380.552   4.7697  382.678   9.2984  378.311   9.7935  195.622   2.3624  194.502   2.5015 1.119385 3.440662 
1 1 1    3   13   14 o  147.806   1.2243  218.503   2.5538  218.972   4.7631  217.962   5.5057  147.977   1.6007  147.635   1.8530 0.3416901 2.448673 
1 1 1    3   13   15 o   30.804   1.4031   9.4609   0.6291   10.190   1.3368   8.8131   1.1883   31.921   2.0294   29.687   1.9381 2.234179 2.806218 
1 1 1    3   13   16 o  137.732   1.3191  189.588   2.5847  194.533   5.3275  184.927   5.0205  139.475   1.8969  135.988   1.8336 3.486969 2.638256 
1 1 1    3   13   17 o   74.025   0.8126   54.821   0.8558   55.533   1.6636   54.067   1.7626   74.520   1.1080   73.530   1.1890 0.9899063 1.625185 
1 1 1    3   13   18 o   28.166   0.9470   7.9149   0.3846   8.2784   0.8219   7.5951   0.7229   28.772   1.3945   27.559   1.2817 1.212938 1.894026 
1 1 1    3   13   19 o  155.618   1.2367  242.071   2.7151  243.530   5.8721  240.817   5.0502  156.054   1.8702  155.183   1.6187 0.8717651 2.473477 
1 1 1    3   13   20 o   29.077   1.4316   8.4567   0.6090   8.1992   1.2180   8.7141   1.2180   28.634   2.0532   29.520   1.9956 -0.8854523 2.863208 
1 1 1    3   13   21 o   33.833   1.0580   11.447   0.5174   11.338   1.0299   11.556   1.0398   33.672   1.4960   33.994   1.4964 -0.3219528 2.115920 
1 1 1    3   13   22 o   76.696   0.7886   58.808   0.8611   59.593   1.7626   58.058   1.6834   77.196   1.1333   76.196   1.0968 1.000626 1.577132 
1 1 1    3   13   23 o   61.150   0.7830   37.376   0.6827   38.085   1.4061   36.708   1.3269   61.713   1.1289   60.587   1.0853 1.125458 1.566026 
1 1 1    3   13   24 o   76.468   0.8428   58.471   0.9184   59.999   1.8518   56.969   1.8220   77.459   1.1862   75.478   1.1975 1.981308 1.685578 
1 1 1    3   13   25 o   83.512   0.9752   69.743   1.1606   69.713   2.3667   69.772   2.2776   83.494   1.4054   83.530   1.3524 -0.3556824E-01 1.950426 
1 1 1    3   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13   29 o   83.255   1.0665   69.359   1.2625   70.248   2.4162   68.386   2.6439   83.814   1.4292   82.696   1.5834 1.118050 2.133054 
1 1 1    3   13   30 o  216.730   1.7882  469.622   5.4969  467.562   10.516  471.879   11.517  216.232   2.4182  217.228   2.6348 -0.9960327 3.576304 
1 1 1    3   13   31 o  164.264   1.4299  269.823   3.3420  272.772   6.7138  266.900   6.6544  165.158   2.0202  163.371   2.0241 1.787415 2.859722 
1 1 1    3   13   32 o  112.627   1.0684  126.841   1.7130  125.889   3.3965  127.810   3.4559  112.200   1.5035  113.053   1.5183 -0.8528442 2.136750 
1 1 1    3   13   33 o  165.291   1.5247  273.229   3.5871  275.574   7.1396  270.861   7.2090  166.004   2.1367  164.578   2.1757 1.425812 3.049474 
1 1 1    3   13   34 o   95.995   0.9813   92.144   1.3415   91.607   2.6439   92.696   2.7232   95.712   1.3714   96.279   1.4040 -0.5673599 1.962600 
1 1 1    3   13   35 o  218.395   1.7423  476.959   5.4116  478.098   10.873  475.830   10.774  218.654   2.4723  218.135   2.4557 0.5191650 3.484664 
1 1 1    3   13   36 o  176.582   1.4705  311.817   3.6934  312.589   7.3377  311.034   7.4367  176.802   2.0631  176.362   2.0959 0.4402161 2.940942 
1 1 1    3   13   37 o   44.906   1.0394   20.165   0.6709   19.934   1.3368   20.399   1.3467   44.647   1.4728   45.165   1.4671 -0.5182037 2.078810 
1 1 1    3   13   38 o  125.795   1.2191  158.233   2.1829  157.458   4.2976  159.033   4.4363  125.482   1.7009  126.108   1.7468 -0.6258087 2.438137 
1 1 1    3   13   39 o   57.947   0.9561   33.584   0.7914   33.421   1.6339   33.737   1.5349   57.811   1.3963   58.084   1.3066 -0.2734184 1.912251 
1 1 1    3   13   40 o  162.303   5.1826   0.0000   0.0000  ?   ?   263.424   17.092  ?   ?   162.303   5.1826      ?      ? 
1 1 1    3   13   41 o  168.901   3.9386  284.356   9.1186  280.189   15.398  290.408   22.360  167.388   4.5380  170.414   6.4388 -3.025223 7.877277 
1 1 1    3   13   42 o   56.974   1.1486   32.465   0.9377   32.648   1.8319   32.272   1.9211   57.139   1.5812   56.808   1.6664 0.3302345 2.297177 
1 1 1    3   13   43 o   26.378   1.6171   6.9638   0.6288   7.2684   1.2477   6.6544   1.2675   26.960   2.2224   25.796   2.3498 1.163752 3.234256 
1 1 1    3   13   44 o   84.555   1.0122   71.502   1.2205   70.426   2.4459   72.575   2.4360   83.920   1.4448   85.191   1.4179 -1.270660 2.024369 
1 1 1    3   13   45 o   60.640   1.5232   36.771   1.3292   36.679   2.6241   36.867   2.6935   60.563   2.1290   60.718   2.1789 -0.1551323 3.046383 
1 1 1    3   13   46 o   57.234   1.0776   32.757   0.8838   32.589   1.7626   32.925   1.7725   57.087   1.5235   57.381   1.5243 -0.2941284 2.155105 
1 1 1    3   13   47 o  159.602   1.4733  254.698   3.3460  256.502   6.8129  252.957   6.5752  160.157   2.1130  159.046   2.0538 1.110611 2.946673 
1 1 1    3   13   48 o   75.721   1.0736   57.339   1.1610   55.632   2.3073   59.068   2.3370   74.587   1.5310   76.856   1.5056 -2.268944 2.147275 
1 1 1    3   13   49 o   23.569   1.5752   5.5563   0.5492   5.5156   1.1289   5.5949   1.0695   23.485   2.2916   23.653   2.1619 -0.1680546 3.150394 
1 1 1    3   13   50 o  102.368   1.0830  104.796   1.5794  105.431   3.1391  104.154   3.1787  102.680   1.5174  102.056   1.5456 0.6239319 2.165946 
1 1 1    3   13   51 o   91.549   1.1506   83.819   1.5026   83.180   3.0301   84.448   2.9806   91.203   1.6463   91.895   1.6077 -0.6922531 2.301106 
1 1 1    3   13   52 o   78.348   1.0141   61.378   1.1335   61.771   2.3073   60.999   2.2280   78.595   1.4544   78.102   1.4136 0.4929199 2.028148 
1 1 1    3   13   53 o   56.728   1.0449   32.170   0.8485   31.708   1.6537   32.658   1.7428   56.309   1.4497   57.147   1.5050 -0.8378754 2.089709 
1 1 1    3   13   54 o   15.606   2.5277   2.4372   0.6211   2.3766   1.2675   2.4954   1.2180   15.416   3.6733   15.797   3.4733 -0.3807030 5.055438 
1 1 1    3   13   55 o   92.325   1.1316   85.239   1.4903   85.002   2.9707   85.478   2.9905   92.197   1.5972   92.454   1.6034 -0.2574081 2.263201 
1 1 1    3   13   56 o   29.819   1.4148   8.8941   0.6163   9.0409   1.2180   8.7438   1.2477   30.068   1.9614   29.570   2.0394 0.4981251 2.829560 
1 1 1    3   13   57 o   18.107   2.3394   3.2774   0.6532   3.0499   1.2774   3.5154   1.3368   17.464   3.3382   18.749   3.2784 -1.285198 4.678827 
1 1 1    3   13   58 o   38.583   1.4330   14.869   0.7996   14.537   1.5151   15.240   1.6933   38.127   1.9376   39.038   2.1117 -0.9111214 2.865936 
1 1 1    3   13   59 o   69.287   1.4033   48.030   1.3932   48.957   2.7331   47.066   2.8420   69.970   1.9265   68.605   2.0409 1.364868 2.806566 
1 1 1    3   13   60 o   30.058   1.9108   8.9641   0.8382   9.8133   1.8914   8.2883   1.5052   31.326   2.8859   28.789   2.5051 2.536732 3.821504 
1 1 1    3   14    0 f   83.506   1.1424   69.733   1.9211   69.733   1.9211   69.733   1.9211   83.506   1.1424   83.506   1.1424 -0.000000 0.000000 
1 1 1    3   14    1 o   55.009   0.7376   30.258   0.5792   30.668   1.1685   29.856   1.1487   55.378   1.0451   54.640   1.0412 0.7380524 1.475269 
1 1 1    3   14    2 o   86.601   0.7685   75.043   0.9440   73.991   1.9706   76.011   1.8121   86.018   1.1379   87.184   1.0331 -1.166321 1.536957 
1 1 1    3   14    3 o  102.948   1.0518  105.984   1.5423  104.827   3.0796  107.144   3.0896  102.385   1.4931  103.510   1.4818 -1.125404 2.103551 
1 1 1    3   14    4 o  133.327   1.2534  177.761   2.3790  175.669   4.7433  179.867   4.7730  132.540   1.7774  134.115   1.7678 -1.574554 2.506865 
1 1 1    3   14    5 o   46.237   0.7488   21.382   0.4951   21.676   0.9803   21.082   1.0001   46.558   1.0412   45.915   1.0765 0.6425018 1.497627 
1 1 1    3   14    6 o  108.373   1.0441  117.465   1.6057  117.819   3.0697  117.076   3.3668  108.544   1.4050  108.202   1.5448 0.3426437 2.088121 
1 1 1    3   14    7 o   70.381   0.7828   49.560   0.7846   50.671   1.5448   48.413   1.5943   71.183   1.0769   69.579   1.1364 1.603943 1.565607 
1 1 1    3   14    8 f   26.581   1.0955   7.0641   0.4222   7.0901   0.8912   7.0406   0.8021   26.627   1.6240   26.534   1.4707 0.9313393E-01 2.190939 
1 1 1    3   14    9 o  157.257   1.4114  247.298   3.1589  247.085   6.3177  247.511   6.3177  157.189   1.9969  157.325   1.9952 -0.1353760 2.822857 
1 1 1    3   14   10 o   78.713   0.9102   61.641   1.0159   67.554   2.2082   56.602   1.8815   82.191   1.3325   75.234   1.2402 6.956970 1.820362 
1 1 1    3   14   11 o   84.946   0.7678   72.136   0.9280   73.931   1.8914   70.406   1.8220   85.983   1.0929   83.908   1.0788 2.075005 1.535652 
1 1 1    3   14   12 o  122.753   0.9790  150.708   1.7067  151.477   3.3173  149.893   3.5154  123.076   1.3404  122.431   1.4273 0.6453552 1.958023 
1 1 1    3   14   13 o  127.904   1.3008  163.710   2.3637  166.479   4.5650  160.736   4.9017  129.027   1.7571  126.782   1.9186 2.245193 2.601592 
1 1 1    3   14   14 o  157.715   1.6131  248.595   3.6218  257.205   7.4367  240.421   7.0604  160.376   2.3020  155.055   2.2603 5.321152 3.226147 
1 1 1    3   14   15 o  113.173   1.1091  128.086   1.7873  127.652   3.6045  128.513   3.5451  112.983   1.5840  113.364   1.5529 -0.3806152 2.218286 
1 1 1    3   14   16 o  132.710   1.3878  176.038   2.6146  174.461   4.9710  177.788   5.5156  132.083   1.8685  133.337   2.0525 -1.253555 2.775657 
1 1 1    3   14   17 o  152.522   2.0985  232.749   4.5203  234.014   8.3378  231.251   9.8727  152.975   2.7014  152.069   3.2122 0.9056854 4.197092 
1 1 1    3   14   18 o   67.513   1.4459   45.543   1.3987   44.581   2.6836   46.591   2.9212   66.769   1.9802   68.257   2.1073 -1.488739 2.891723 
1 1 1    3   14   19 o  132.440   1.5120  175.541   2.7897  176.510   4.9710  174.302   6.3573  132.857   1.8578  132.023   2.3861 0.8336792 3.024059 
1 1 1    3   14   20 o   72.370   1.2316   52.658   1.1950   53.750   1.9904   51.017   2.9905   73.315   1.3451   71.426   2.0636 1.888245 2.463291 
1 1 1    3   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14   24 o   66.022   0.9378   43.604   0.8837   41.125   1.7527   46.125   1.7824   64.129   1.3523   67.916   1.2998 -3.787148 1.875696 
1 1 1    3   14   25 o   89.190   0.9225   79.578   1.1694   80.299   2.2577   78.803   2.4261   89.609   1.2510   88.771   1.3561 0.8382492 1.845040 
1 1 1    3   14   26 o  165.644   1.4866  274.292   3.4973  272.049   6.7237  276.723   7.2882  164.939   2.0258  166.350   2.1764 -1.410828 2.973301 
1 1 1    3   14   27 o  194.552   1.7309  378.622   4.7895  385.342   9.4568  371.726   9.7044  196.301   2.3941  192.802   2.5004 3.499283 3.461817 
1 1 1    3   14   28 o   27.192   1.7325   7.4002   0.6956   7.1099   1.4061   7.6843   1.3764   26.664   2.5179   27.721   2.3805 -1.056063 3.465015 
1 1 1    3   14   29 o  172.879   1.5040  298.913   3.6974  301.102   7.2684  296.646   7.5258  173.523   2.0819  172.234   2.1711 1.288788 3.007947 
1 1 1    3   14   30 o  151.592   1.4390  230.136   3.0734  233.895   5.7038  225.745   6.6643  152.936   1.8535  150.248   2.2016 2.688019 2.877982 
1 1 1    3   14   31 o  173.701   1.5383  301.871   3.7999  311.609   7.5456  291.992   7.6546  176.525   2.1245  170.878   2.2253 5.646667 3.076583 
1 1 1    3   14   32 o   73.660   1.4078   53.960   1.4779   59.513   3.2183   49.245   2.7331   77.145   2.0584   70.175   1.9210 6.970421 2.815567 
1 1 1    3   14   33 o   54.911   1.0974   30.070   0.8512   29.351   1.5349   30.965   1.9112   54.176   1.3985   55.646   1.6915 -1.469730 2.194794 
1 1 1    3   14   34 o  152.925   1.4203  233.867   3.0850  234.033   5.9414  233.687   6.4168  152.982   1.9297  152.868   2.0846 0.1133118 2.840641 
1 1 1    3   14   35 o   65.786   1.6385   43.344   1.5472   39.223   3.0697   47.532   3.1193   62.629   2.4046   68.943   2.2263 -6.314514 3.276928 
1 1 1    3   14   36 o  130.845   1.2968  171.618   2.3977  177.303   4.5254  165.212   5.0997  133.155   1.6886  128.535   1.9687 4.620285 2.593685 
1 1 1    3   14   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14   39 o   36.408   1.4310   13.210   0.7549   11.863   1.4259   14.725   1.6042   34.443   2.0113   38.373   2.0362 -3.930180 2.862088 
1 1 1    3   14   40 o  118.602   1.3555  140.888   2.2708  143.605   4.2382  137.752   4.8918  119.835   1.7555  117.368   2.0658 2.467224 2.710941 
1 1 1    3   14   41 o   0.0000   7.2445  -0.9236   0.5042  -0.6139   0.8417  -1.3863   1.2576   0.0000   9.1744   0.0000   11.214 0.000000 14.48899 
1 1 1    3   14   42 o   48.936   1.0919   23.933   0.7663   23.538   1.4755   24.360   1.5943   48.516   1.4975   49.356   1.5895 -0.8397751 2.183795 
1 1 1    3   14   43 o   49.532   1.0507   24.583   0.7450   23.033   1.5151   26.083   1.4656   47.993   1.5533   51.071   1.4152 -3.078751 2.101317 
1 1 1    3   14   44 o  111.826   1.2642  125.210   2.0053  127.959   3.8223  122.176   4.2184  113.119   1.6771  110.533   1.8920 2.585709 2.528313 
1 1 1    3   14   45 o   27.553   1.5658   7.5630   0.6272   7.9120   1.3962   7.2783   1.1388   28.128   2.3811   26.978   2.0339 1.150051 3.131521 
1 1 1    3   14   46 o   85.290   1.1930   72.825   1.4490   74.733   2.8024   70.782   3.0004   86.449   1.6059   84.132   1.7647 2.316238 2.385999 
1 1 1    3   14   47 o   35.316   1.2760   12.472   0.6535   12.457   1.3170   12.487   1.2972   35.295   1.8189   35.337   1.7902 -0.4205704E-01 2.552050 
1 1 1    3   14   48 o   68.557   1.0870   47.021   1.0630   47.532   2.0498   46.472   2.2082   68.943   1.4709   68.170   1.6008 0.7727585 2.173994 
1 1 1    3   14   49 o  142.923   1.3571  204.186   2.7558  202.029   5.2978  206.525   5.7434  142.137   1.8516  143.710   1.9846 -1.572769 2.714178 
1 1 1    3   14   50 o   33.678   1.5121   11.345   0.7426   11.883   1.4953   10.813   1.4755   34.472   2.1046   32.884   2.1717 1.587788 3.024188 
1 1 1    3   14   51 o   32.763   1.3004   10.738   0.6183   10.863   1.1982   10.605   1.2774   32.959   1.7702   32.566   1.9055 0.3929214 2.600858 
1 1 1    3   14   52 o   80.977   1.0984   65.573   1.2700   66.069   2.5449   65.079   2.5350   81.283   1.5507   80.671   1.5562 0.6114349 2.196893 
1 1 1    3   14   53 o   17.735   2.5338   3.1591   0.6954   3.7134   1.4160   2.6241   1.3665   19.270   3.3781   16.199   3.7775 3.071001 5.067620 
1 1 1    3   14   54 o   4.2606   5.1937   0.1825   0.5780   0.1188   1.0695   0.2575   1.2576   3.4472   7.4537   5.0741   7.2347 -1.626920 10.38745 
1 1 1    3   14   55 o   50.151   1.2488   25.117   0.8984   24.419   1.7032   25.895   1.9013   49.416   1.6943   50.887   1.8350 -1.471001 2.497602 
1 1 1    3   14   56 o   91.523   1.5241   83.765   1.9941   83.804   3.8916   83.725   4.0897   91.545   2.1014   91.501   2.2081 0.4327393E-01 3.048252 
1 1 1    3   14   57 o   23.135   2.7479   5.3201   0.9672   5.8226   2.1290   4.9017   1.7725   24.130   4.0685   22.140   3.6948 1.990332 5.495838 
1 1 1    3   14   58 o   39.158   1.5397   15.333   0.8763   15.517   1.7626   15.151   1.7428   39.392   2.1771   38.924   2.1778 0.4678345 3.079433 
1 1 1    3   15    0 o   75.195   1.4607   56.543   2.2181   56.543   2.2181   56.543   2.2181   75.195   1.4607   75.195   1.4607 -0.000000 0.000000 
1 1 1    3   15    1 o  114.228   1.0823  130.469   1.7599  129.306   3.4757  131.662   3.5649  113.713   1.5182  114.744   1.5430 -1.031601 2.164659 
1 1 1    3   15    2 o  131.228   1.0413  172.196   1.9432  174.055   3.9214  170.371   3.8520  131.930   1.4779  130.526   1.4673 1.403534 2.082588 
1 1 1    3   15    3 o   70.895   0.8059   50.251   0.8143   51.146   1.6537   49.383   1.6042   71.516   1.1470   70.273   1.1323 1.243126 1.611703 
1 1 1    3   15    4 o   44.680   0.9122   19.955   0.5827   20.132   1.2279   19.795   1.1091   44.868   1.3481   44.491   1.2294 0.3767738 1.824488 
1 1 1    3   15    5 o   97.250   1.7823   94.519   2.4803   96.687   5.1294   92.488   4.8027   98.330   2.5746   96.171   2.4653 2.158669 3.564606 
1 1 1    3   15    6 o  161.839   1.4982  262.030   3.4378  264.107   6.5554  259.740   7.2288  162.514   2.0045  161.165   2.2273 1.349167 2.996466 
1 1 1    3   15    7 o  105.065   1.0152  110.388   1.5150  110.412   2.9113  110.362   3.1589  105.077   1.3763  105.053   1.4928 0.2356720E-01 2.030473 
1 1 1    3   15    8 o   70.079   0.9138   49.058   0.9105   48.096   1.7230   50.136   1.9310   69.351   1.2313   70.807   1.3507 -1.455421 1.827683 
1 1 1    3   15    9 o   31.316   1.1544   9.8420   0.5221   10.615   1.0199   9.0310   1.0695   32.581   1.5293   30.052   1.7296 2.529640 2.308767 
1 1 1    3   15   10 o  169.168   2.9606  288.340   6.8397  298.686   11.754  273.940   16.359  172.825   3.3678  165.511   4.8702 7.314041 5.921239 
1 1 1    3   15   11 o   98.626   1.6140   95.719   2.1965   87.686   3.7134  107.352   5.3770   93.641   1.9622  103.611   2.5631 -9.970100 3.227983 
1 1 1    3   15   12 o   62.858   1.5044   39.046   1.3280   35.966   2.3073   43.224   3.1292   59.971   1.8937   65.745   2.3382 -5.773685 3.008885 
1 1 1    3   15   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   17 o   45.034   1.2159   20.715   0.7582   17.418   1.7032   23.360   1.3665   41.735   1.9929   48.332   1.3936 -6.596676 2.431838 
1 1 1    3   15   18 o  156.270   1.4534  244.204   3.2331  243.777   6.4762  244.629   6.4564  156.134   2.0603  156.406   2.0505 -0.2724762 2.906823 
1 1 1    3   15   19 o  113.540   1.1276  128.866   1.8182  127.860   3.4757  129.969   3.8124  113.075   1.5266  114.004   1.6600 -0.9288483 2.255229 
1 1 1    3   15   20 o   87.238   0.9192   76.122   1.1393   76.516   2.1884   75.694   2.3766   87.473   1.2421   87.002   1.3553 0.4710693 1.838347 
1 1 1    3   15   21 o   67.012   1.0617   44.904   1.0174   44.383   2.0201   45.432   2.0498   66.620   1.4993   67.403   1.5038 -0.7831802 2.123460 
1 1 1    3   15   22 o   83.694   1.0733   69.794   1.2755   74.476   2.7529   65.752   2.3766   86.299   1.5805   81.088   1.4524 5.211884 2.146501 
1 1 1    3   15   23 o   76.842   1.0158   59.054   1.1139   59.692   2.2082   58.404   2.2478   77.260   1.4161   76.423   1.4568 0.8376389 2.031643 
1 1 1    3   15   24 o   98.558   1.1101   97.130   1.5595   96.360   3.0896   97.915   3.1490   98.163   1.5613   98.952   1.5786 -0.7887192 2.220229 
1 1 1    3   15   25 o  157.232   1.4358  247.491   3.2062  255.215   6.2484  239.351   6.5851  159.754   1.9438  154.710   2.1138 5.044662 2.871657 
1 1 1    3   15   26 o  136.615   1.1414  186.636   2.2181  186.898   4.4264  186.373   4.4462  136.711   1.6094  136.519   1.6188 0.1920776 2.282712 
1 1 1    3   15   27 o  113.680   1.1255  129.227   1.8220  130.910   3.6639  127.563   3.6243  114.416   1.5901  112.944   1.5932 1.472130 2.250938 
1 1 1    3   15   28 o   87.906   0.9800   77.274   1.2279   76.100   2.4459   78.457   2.4657   87.235   1.3908   88.576   1.3811 -1.340515 1.960040 
1 1 1    3   15   29 o   45.244   1.0780   20.486   0.7002   19.963   1.4358   20.983   1.3665   44.680   1.5789   45.807   1.4681 -1.127167 2.155970 
1 1 1    3   15   30 o  180.934   1.4804  327.363   3.8098  330.067   7.6645  324.690   7.5753  181.677   2.0973  180.191   2.0899 1.485901 2.960773 
1 1 1    3   15   31 o   48.269   1.0053   23.311   0.6949   22.964   1.4358   23.637   1.3467   47.920   1.4754   48.618   1.3658 -0.6975098 2.010576 
1 1 1    3   15   32 o  117.881   1.0860  138.942   1.8212  139.812   3.7233  138.109   3.5649  118.242   1.5641  117.520   1.5070 0.7224350 2.172000 
1 1 1    3   15   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   34 o  134.799   4.7907  181.093   9.3310  203.653   19.815  161.013   17.636  142.707   6.7813  126.891   6.7688 15.81606 9.581396 
1 1 1    3   15   35 o   44.472   1.5067   19.846   0.9624   18.795   2.0399   20.785   1.8220   43.353   2.2921   45.591   1.9563 -2.237801 3.013412 
1 1 1    3   15   36 o  110.293   1.1663  121.662   1.8309  120.978   3.7530  122.314   3.5748  109.990   1.6930  110.596   1.6045 -0.6060333 2.332555 
1 1 1    3   15   37 o   93.691   1.0272   87.784   1.3713   87.359   2.7727   88.201   2.7133   93.466   1.4717   93.915   1.4336 -0.4491959 2.054498 
1 1 1    3   15   38 o   28.204   1.6633   7.9823   0.6882   7.1495   1.3863   8.8032   1.3665   26.739   2.4776   29.670   2.2198 -2.931635 3.326579 
1 1 1    3   15   39 o   98.781   1.1148   97.584   1.5693   98.004   3.0995   97.152   3.1787   98.997   1.5532   98.566   1.5995 0.4310532 2.229552 
1 1 1    3   15   40 o   32.328   1.4809   10.439   0.6946   10.269   1.2972   10.635   1.4953   32.045   1.9639   32.612   2.2172 -0.5666733 2.961860 
1 1 1    3   15   41 o   68.529   1.0188   46.965   0.9977   47.928   2.0003   46.007   1.9904   69.230   1.4299   67.828   1.4517 1.401642 2.037653 
1 1 1    3   15   42 o   60.540   1.0145   36.652   0.8788   36.065   1.7527   37.243   1.7626   60.054   1.4420   61.027   1.4274 -0.9732208 2.029018 
1 1 1    3   15   43 o   0.0000   6.6008  -1.9289   0.4337  -3.1193   0.8120  -0.5644   0.9308   0.0000   9.0111   0.0000   9.6479 0.000000 13.20160 
1 1 1    3   15   44 o   68.232   1.1485   46.555   1.1214   46.314   2.2280   46.799   2.2577   68.054   1.6177   68.410   1.6307 -0.3555679 2.297032 
1 1 1    3   15   45 f   83.291   1.0705   69.359   1.2720   68.465   2.4954   70.287   2.5944   82.744   1.4944   83.838   1.5333 -1.093788 2.141079 
1 1 1    3   15   46 o   76.403   1.1159   58.384   1.2180   59.434   2.4261   57.325   2.4459   77.094   1.5577   75.713   1.5984 1.380310 2.231881 
1 1 1    3   15   47 o   76.237   0.9897   58.117   1.0767   57.681   2.1290   58.563   2.1785   75.948   1.3889   76.526   1.4104 -0.5780106 1.979469 
1 1 1    3   15   48 o   29.615   1.6443   8.7695   0.7152   9.2984   1.4557   8.2586   1.4061   30.493   2.3001   28.738   2.3504 1.755421 3.288583 
1 1 1    3   15   49 o   65.407   0.9903   42.774   0.9256   42.204   1.8220   43.363   1.8815   64.965   1.3875   65.850   1.4134 -0.8856583 1.980644 
1 1 1    3   15   50 o   14.219   2.9324   2.0337   0.6704   1.6141   1.3071   2.4756   1.3764   12.705   4.3869   15.734   3.8926 -3.029351 5.864853 
1 1 1    3   15   51 o   33.138   1.4154   10.982   0.6832   11.081   1.3566   10.883   1.3764   33.288   1.9789   32.989   2.0241 0.2988205 2.830736 
1 1 1    3   15   52 o   11.361   3.0466   1.3081   0.5737   0.9209   1.1091   1.7230   1.1883   9.5965   4.6513   13.126   3.9362 -3.529902 6.093283 
1 1 1    3   15   53 o   64.709   1.1303   41.872   1.0472   41.956   2.0993   41.788   2.0894   64.774   1.6007   64.644   1.5964 0.1300735 2.260690 
1 1 1    3   15   54 o   71.344   1.3868   50.754   1.4034   52.602   3.0995   49.225   2.5647   72.527   2.1062   70.160   1.8045 2.366516 2.773515 
1 1 1    3   15   55 o   43.750   1.7646   19.161   1.1213   18.240   2.2677   20.062   2.2181   42.709   2.5770   44.791   2.4112 -2.082348 3.529172 
1 1 1    3   15   56 f   35.178   2.1071   12.457   1.0640   11.764   2.4162   13.002   1.9013   34.299   3.3579   36.058   2.5465 -1.759319 4.214256 
1 1 1    3   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16    2 o   44.622   1.1894   19.844   0.7373   20.340   1.7626   19.488   1.2675   45.099   1.9136   44.145   1.4130 0.9542389 2.378717 
1 1 1    3   16    3 o   50.667   1.2121   25.650   0.8759   25.954   1.9013   25.390   1.6240   50.945   1.8330   50.388   1.5865 0.5570107 2.424236 
1 1 1    3   16    4 o  175.806   2.7291  309.358   6.1899  308.004   16.735  310.153   9.8232  175.501   4.7047  176.112   2.7672 -0.6111450 5.458193 
1 1 1    3   16    5 o   64.950   1.7974   41.008   1.2998   45.105   4.5353   39.362   1.8220   67.161   3.2956   62.739   1.4357 4.421402 3.594730 
1 1 1    3   16    6 o   65.936   1.0120   43.487   0.9520   43.165   1.9706   43.788   1.8418   65.700   1.4829   66.173   1.3774 -0.4730682 2.023921 
1 1 1    3   16    7 o  134.619   1.4064  180.903   2.6766  185.621   5.8127  176.877   4.9611  136.243   2.1168  132.995   1.8522 3.247635 2.812751 
1 1 1    3   16    8 o  149.706   1.4089  223.878   2.9518  226.379   6.6346  221.873   5.3176  150.459   2.1889  148.954   1.7744 1.504807 2.817743 
1 1 1    3   16    9 o  126.341   1.6989  159.203   3.0047  163.241   6.8426  156.042   5.3572  127.766   2.6503  124.917   2.1262 2.849045 3.397763 
1 1 1    3   16   10 o   39.821   1.5116   15.860   0.8739   16.200   1.7428   15.517   1.7527   40.250   2.1097   39.392   2.1652 0.8579292 3.023106 
1 1 1    3   16   11 o   68.054   0.9682   46.313   0.9398   46.333   1.9409   46.294   1.8220   68.069   1.4110   68.040   1.3260 0.2909851E-01 1.936345 
1 1 1    3   16   12 o  219.294   1.7809  480.481   5.4789  485.247   12.160  476.573   9.9717  220.283   2.7430  218.305   2.2721 1.977814 3.561818 
1 1 1    3   16   13 o   80.952   0.8543   65.530   0.9853   64.762   1.9607   66.307   1.9805   80.475   1.2091   81.429   1.2071 -0.9541321 1.708544 
1 1 1    3   16   14 o   91.851   0.9554   84.351   1.2498   83.388   2.4558   85.349   2.5449   91.317   1.3349   92.384   1.3672 -1.067322 1.910832 
1 1 1    3   16   15 o  146.715   1.6379  215.474   3.4054  218.903   6.4465  211.634   7.2189  147.954   2.1627  145.477   2.4603 2.477051 3.275746 
1 1 1    3   16   16 o   52.848   1.0070   27.956   0.7557   28.281   1.4061   27.578   1.6339   53.180   1.3060   52.515   1.5333 0.6651878 2.014097 
1 1 1    3   16   17 o   38.340   1.4758   14.700   0.8219   14.477   1.6438   14.923   1.6438   38.049   2.1020   38.630   2.0720 -0.5811310 2.951596 
1 1 1    3   16   18 o  118.531   1.5283  140.488   2.5829  140.802   5.2978  140.188   5.0403  118.660   2.2117  118.401   2.1097 0.2589874 3.056559 
1 1 1    3   16   19 o  153.929   1.5227  237.243   3.3219  242.530   6.3375  231.419   6.9812  155.734   2.0216  152.125   2.2775 3.608963 3.045325 
1 1 1    3   16   20 o   61.251   1.0596   36.676   0.8892   42.531   2.2379   32.817   1.4755   65.216   1.6938   57.286   1.2736 7.929913 2.119235 
1 1 1    3   16   21 o   52.533   0.8436   27.589   0.6331   27.895   1.3071   27.301   1.2279   52.816   1.2233   52.250   1.1621 0.5654945 1.687257 
1 1 1    3   16   22 o   50.313   0.8914   25.332   0.6400   24.924   1.3368   25.707   1.2279   49.924   1.3214   50.702   1.1968 -0.7774239 1.782775 
1 1 1    3   16   23 o  151.693   1.1936  230.107   2.5740  230.132   5.0700  230.082   5.2285  151.701   1.6620  151.685   1.7138 0.1632690E-01 2.387292 
1 1 1    3   16   24 o   68.039   0.9407   46.305   0.9130   45.828   1.8716   46.759   1.7824   67.697   1.3685   68.381   1.2911 -0.6840439 1.881420 
1 1 1    3   16   25 o   23.814   1.4286   5.7599   0.4911   4.7829   1.0398   6.6346   0.9308   21.870   2.2603   25.758   1.7476 -3.887985 2.857139 
1 1 1    3   16   26 o   51.519   0.9889   26.534   0.7299   26.954   1.4953   26.132   1.4259   51.918   1.4206   51.120   1.3762 0.7976723 1.977874 
1 1 1    3   16   27 o   96.030   0.8712   92.181   1.1901   94.419   2.4360   90.043   2.3271   97.170   1.2455   94.891   1.2184 2.278900 1.742311 
1 1 1    3   16   28 o   91.085   2.1938   81.595   2.7559   75.110   4.6145   91.211   6.8426   86.666   2.6226   95.504   3.5175 -8.838593 4.387596 
1 1 1    3   16   29 o  137.144   3.7752  187.021   7.4041  202.722   16.329  173.995   13.546  142.380   5.6233  131.907   5.0386 10.47325 7.550416 
1 1 1    3   16   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16   31 o   31.684   1.4867   10.006   0.6859   11.289   1.4557   8.8627   1.2972   33.599   2.1006   29.770   2.1043 3.828514 2.973322 
1 1 1    3   16   32 o   61.072   1.0395   37.297   0.9085   37.302   1.8319   37.292   1.8022   61.076   1.4818   61.068   1.4582 0.8106232E-02 2.078932 
1 1 1    3   16   33 o   84.088   1.0196   70.707   1.2229   70.426   2.4360   70.990   2.4558   83.920   1.4390   84.256   1.4450 -0.3356247 2.039295 
1 1 1    3   16   34 o   30.663   1.4104   9.4027   0.6308   9.4172   1.2279   9.3875   1.2972   30.687   1.9394   30.639   2.0485 0.4844093E-01 2.820875 
1 1 1    3   16   35 o   48.322   1.2559   23.348   0.8735   23.271   1.7131   23.429   1.7824   48.240   1.7441   48.404   1.8075 -0.1639442 2.511741 
1 1 1    3   16   36 o   0.0000   7.5458  -0.4523   0.5522  -0.7427   0.9407  -0.0396   1.3368   0.0000   9.6991   0.0000   11.562 0.000000 15.09156 
1 1 1    3   16   37 o   63.446   1.0095   40.249   0.9159   39.412   1.8121   41.105   1.8518   62.779   1.4271   64.113   1.4282 -1.334457 2.018986 
1 1 1    3   16   38 o   85.376   1.0731   72.888   1.3069   72.614   2.5845   73.169   2.6439   85.214   1.5032   85.539   1.5317 -0.3247604 2.146151 
1 1 1    3   16   39 o   6.1275   4.5591   0.4986   0.5267   0.8912   1.0199   0.0792   1.0893   9.4404   4.3841   2.8146   7.9951 6.625834 9.118159 
1 1 1    3   16   40 o   34.037   1.5444   11.564   0.7654   12.101   1.6141   11.081   1.4557   34.786   2.2474   33.288   2.1190 1.498291 3.088876 
1 1 1    3   16   41 o  107.134   1.1547  114.732   1.7609  113.105   3.4163  116.462   3.6342  106.351   1.5942  107.918   1.6708 -1.566681 2.309376 
1 1 1    3   16   42 o   45.236   1.2190   20.462   0.7946   20.597   1.6042   20.330   1.5745   45.384   1.7342   45.088   1.7134 0.2955208 2.437907 
1 1 1    3   16   43 o   68.666   1.1121   47.142   1.0901   46.937   2.0993   47.363   2.2677   68.511   1.5153   68.821   1.6282 -0.3100586 2.224280 
1 1 1    3   16   44 o   38.859   1.2686   15.088   0.7113   15.369   1.4953   14.834   1.3566   39.203   1.8628   38.515   1.7227 0.6880417 2.537263 
1 1 1    3   16   45 o   72.343   1.1013   52.339   1.1388   53.186   2.2776   51.493   2.2776   72.929   1.5451   71.758   1.5698 1.170326 2.202649 
1 1 1    3   16   46 o   41.882   1.1844   17.543   0.7154   17.230   1.4358   17.854   1.4259   41.509   1.6949   42.254   1.6549 -0.7447777 2.368897 
1 1 1    3   16   47 o   28.017   1.8051   7.8680   0.7451   8.8131   1.5052   6.9416   1.4755   29.687   2.4352   26.347   2.6653 3.340044 3.610222 
1 1 1    3   16   48 o   49.439   1.1122   24.448   0.7896   24.875   1.5646   24.013   1.5943   49.875   1.5446   49.003   1.6006 0.8712845 2.224320 
1 1 1    3   16   49 o   62.731   1.2602   39.349   1.1335   39.144   2.2280   39.560   2.3073   62.565   1.7559   62.897   1.8082 -0.3314934 2.520472 
1 1 1    3   16   50 o   51.793   1.1380   26.787   0.8448   25.806   1.6141   27.865   1.7725   50.799   1.5646   52.788   1.6530 -1.988377 2.276077 
1 1 1    3   16   51 o   32.272   1.9002   10.500   0.8708   9.8727   2.0300   10.972   1.5250   31.421   3.0794   33.124   2.2271 -1.702957 3.800349 
1 1 1    3   16   52 o   48.958   1.6135   23.977   1.1379   23.825   2.4063   24.112   2.1587   48.811   2.4056   49.104   2.1510 -0.2932816 3.227034 
1 1 1    3   16   53 o   28.624   1.7644   8.1851   0.7433   8.3774   1.5646   8.0110   1.4160   28.944   2.5872   28.304   2.3998 0.6400070 3.528786 
1 1 1    3   17    0 o  189.912   2.6563  360.665   10.160  360.665   10.160  360.665   10.160  189.912   2.6563  189.912   2.6563 -0.000000 0.000000 
1 1 1    3   17    1 o   48.868   0.9538   23.855   0.6675   22.954   1.2873   24.825   1.3863   47.910   1.3251   49.825   1.3723 -1.914925 1.907675 
1 1 1    3   17    2 o   98.817   1.3509   97.526   1.9020   94.548   3.6342  100.797   3.9907   97.236   1.8511  100.397   1.9681 -3.161621 2.701898 
1 1 1    3   17    3 o  144.428   1.7152  208.582   3.5323  206.970   6.9911  210.228   7.1396  143.865   2.4096  144.992   2.4415 -1.127853 3.430310 
1 1 1    3   17    4 o  133.435   1.2278  178.048   2.3320  177.184   4.6541  178.917   4.6739  133.110   1.7369  133.760   1.7359 -0.6493530 2.455616 
1 1 1    3   17    5 o   81.657   0.9064   66.636   1.0527   65.574   2.0201   67.792   2.1983   80.978   1.2379   82.336   1.3243 -1.358208 1.812769 
1 1 1    3   17    6 o   38.812   1.6006   15.072   0.9034   14.665   1.8319   15.468   1.7824   38.296   2.3215   39.329   2.2043 -1.033302 3.201283 
1 1 1    3   17    7 o  117.167   1.4331  137.337   2.3935  140.287   4.7234  134.306   4.8522  118.443   1.9775  115.891   2.0749 2.552361 2.866254 
1 1 1    3   17    8 o   23.385   1.5185   5.5179   0.5195   6.2682   1.0100   4.7234   1.0695   25.036   1.9418   21.733   2.3350 3.302925 3.036911 
1 1 1    3   17    9 o   36.725   2.3895   13.487   1.8121   13.487   1.8121  ?   ?    36.725   2.3895  ?   ?       ?      ? 
1 1 1    3   17   10 o   34.514   2.2444   11.801   1.1190   11.071   1.9508   12.784   2.6241   33.273   2.8126   35.755   3.4985 -2.481781 4.488881 
1 1 1    3   17   11 o   46.833   1.0685   21.945   0.7163   21.706   1.5052   22.162   1.3665   46.590   1.5883   47.076   1.4297 -0.4863129 2.136966 
1 1 1    3   17   12 o   46.461   1.0394   21.596   0.6926   21.270   1.4259   21.904   1.3467   46.120   1.5208   46.802   1.4173 -0.6820297 2.078864 
1 1 1    3   17   13 o  106.598   1.1247  113.623   1.7080  112.234   3.3866  115.036   3.4460  105.940   1.5865  107.255   1.5946 -1.314461 2.249383 
1 1 1    3   17   14 o   13.088   2.3038   1.7149   0.4741   1.7329   0.8714   1.6933   1.0398   13.164   2.9739   13.013   3.5193 0.1513157 4.607516 
1 1 1    3   17   15 o   42.185   1.1687   18.011   0.6728   18.963   1.1487   16.666   1.6240   43.547   1.2995   40.824   1.9428 2.722942 2.337356 
1 1 1    3   17   16 o  108.119   1.2383  116.898   1.9087  116.452   3.8223  117.343   3.8124  107.913   1.7567  108.325   1.7456 -0.4121475 2.476563 
1 1 1    3   17   17 o  144.614   1.5188  209.128   3.1291  210.387   6.2880  207.881   6.2286  145.047   2.1516  144.181   2.1441 0.8662109 3.037510 
1 1 1    3   17   18 o   89.833   1.1667   80.696   1.4939   80.833   3.0796   80.566   2.9014   89.907   1.6967   89.759   1.6019 0.1488113 2.333426 
1 1 1    3   17   19 o   38.725   1.1687   14.999   0.6535   14.784   1.3170   15.210   1.2972   38.450   1.6761   39.000   1.6291 -0.5497780 2.337338 
1 1 1    3   17   20 o   63.723   1.1669   40.482   1.0493   39.402   1.8914   41.828   2.3568   62.771   1.4889   64.674   1.7971 -1.903637 2.333723 
1 1 1    3   17   21 o   16.469   3.4757   2.7177   0.9264   2.8123   1.7725   2.6142   1.9409   16.770   4.6423   16.169   5.1741 0.6012669 6.951430 
1 1 1    3   17   22 o   84.068   3.6771   0.0000   0.0000  ?   ?    70.673   6.3177  ?   ?    84.068   3.6771      ?      ? 
1 1 1    3   17   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17   26 o   0.0000   8.9560  -4.2041   0.8001  -4.1194   1.5250  -4.2976   1.6834   0.0000   12.349   0.0000   12.975 0.000000 17.91195 
1 1 1    3   17   27 o  107.485   1.1366  115.501   1.7239  115.908   3.7530  115.155   3.1886  107.660   1.7291  107.310   1.4755 0.3500900 2.273102 
1 1 1    3   17   28 o   31.308   1.5189   9.7993   0.6954   10.031   1.4160   9.5756   1.3665   31.672   2.1617   30.945   2.1344 0.7274628 3.037889 
1 1 1    3   17   29 o   88.496   1.1305   78.218   1.4191   79.843   3.0499   76.803   2.6538   89.355   1.6906   87.637   1.5012 1.717613 2.260982 
1 1 1    3   17   30 o   52.795   1.0173   27.866   0.7695   27.449   1.5052   28.301   1.5745   52.392   1.4173   53.199   1.4598 -0.8065109 2.034606 
1 1 1    3   17   31 f   47.014   1.0937   22.135   0.7372   21.241   1.5151   22.983   1.4358   46.088   1.6154   47.941   1.4748 -1.853500 2.187361 
1 1 1    3   17   32 o   47.931   1.2516   22.974   0.8639   22.924   1.7428   23.023   1.7131   47.879   1.7867   47.982   1.7531 -0.1033020 2.503138 
1 1 1    3   17   33 o  104.116   1.1796  108.392   1.7487  108.738   3.6045  108.065   3.3965  104.278   1.7142  103.954   1.6210 0.3233643 2.359292 
1 1 1    3   17   34 o   12.606   2.7605   1.5916   0.5645   1.5547   1.2081   1.6240   1.0596   12.469   4.1529   12.744   3.6379 -0.2749329 5.520991 
1 1 1    3   17   35 o   18.942   2.6121   3.6140   0.7594   4.4957   1.5646   2.7826   1.4755   21.203   3.4146   16.681   3.9539 4.521992 5.224273 
1 1 1    3   17   36 o   60.813   1.0645   37.006   0.9252   36.233   1.9013   37.738   1.8022   60.194   1.5591   61.431   1.4498 -1.237549 2.128988 
1 1 1    3   17   37 o   4.1628   6.4969  -0.1529   0.6832   0.6932   1.4557  -0.9011   1.2873   8.3257   6.3332   0.0000   11.346 8.325673 12.99386 
1 1 1    3   17   38 o   54.017   1.1305   29.174   0.8763   28.479   1.7329   29.885   1.7725   53.366   1.5996   54.668   1.5978 -1.301575 2.260962 
1 1 1    3   17   39 o   40.083   1.3817   16.069   0.8018   15.963   1.6339   16.171   1.5745   39.953   1.9950   40.213   1.9122 -0.2594032 2.763411 
1 1 1    3   17   40 o   37.468   1.3717   14.044   0.7451   13.378   1.4854   14.715   1.4953   36.576   1.9771   38.360   1.9018 -1.783947 2.743318 
1 1 1    3   17   41 o   32.702   1.6839   10.752   0.8016   9.5954   1.6438   11.853   1.5646   30.976   2.5485   34.428   2.2018 -3.451952 3.367889 
1 1 1    3   17   42 o   99.166   1.1874   98.358   1.6773   97.677   3.4460   99.004   3.2678   98.832   1.7283   99.501   1.6288 -0.6690369 2.374825 
1 1 1    3   17   43 o   90.495   1.1629   81.902   1.4975   81.675   3.1292   82.111   2.8717   90.374   1.7150   90.615   1.5709 -0.2407379 2.325709 
1 1 1    3   17   44 o   72.294   1.2775   52.271   1.3213   51.978   2.7034   52.552   2.5845   72.096   1.8511   72.493   1.7612 -0.3972168 2.555068 
1 1 1    3   17   45 o   58.023   1.1875   33.726   0.9823   32.708   2.0795   34.639   1.8617   57.191   1.7900   58.855   1.5609 -1.663982 2.374983 
1 1 1    3   17   46 o   11.857   3.3999   1.4054   0.6853   1.3764   1.3368   1.4358   1.4061   11.732   4.7398   11.983   4.8755 -0.2505369 6.799744 
1 1 1    3   17   47 o   56.829   1.2659   32.328   1.0245   31.866   2.2082   32.727   1.9112   56.450   1.9232   57.208   1.6467 -0.7579880 2.531814 
1 1 1    3   17   48 o   57.370   1.3346   32.937   1.0977   32.321   2.2776   33.510   2.1191   56.852   1.9690   57.888   1.8023 -1.035641 2.669295 
1 1 1    3   17   49 o   57.712   1.5685   33.306   1.3043   33.331   2.6538   33.282   2.5647   57.733   2.2543   57.691   2.1816 0.4289627E-01 3.137095 
1 1 1    3   17   50 o   52.021   1.5235   27.050   1.1420   27.410   2.3766   26.717   2.1983   52.354   2.2225   51.688   2.0845 0.6662331 3.047092 
1 1 1    3   17   51 o   61.681   10.202   0.0000   0.0000  ?   ?    38.045   13.626  ?   ?    61.681   10.202      ?      ? 
1 1 1    3   18    0 o   30.461   3.4022   9.2786   2.1884   9.2786   2.1884   9.2786   2.1884   30.461   3.4022   30.461   3.4022 -0.000000 0.000000 
1 1 1    3   18    1 o  138.290   2.0421  191.215   4.0339  192.869   8.2190  189.621   7.9219  138.877   2.9282  137.703   2.8470 1.174347 4.084112 
1 1 1    3   18    2 o   48.560   0.9744   23.589   0.6782   23.142   1.3764   24.023   1.3368   48.106   1.4100   49.014   1.3453 -0.9074554 1.948780 
1 1 1    3   18    3 o   79.459   0.8766   63.137   0.9927   62.831   1.9805   63.445   1.9904   79.266   1.2396   79.652   1.2398 -0.3863297 1.753162 
1 1 1    3   18    4 o   93.753   1.5124   87.804   2.0224   89.993   4.2580   85.824   3.8520   94.865   2.2183   92.641   2.0562 2.223351 3.024714 
1 1 1    3   18    5 o  178.983   2.6319  320.336   6.7307  322.264   13.576  318.441   13.348  179.517   3.7423  178.449   3.7017 1.067795 5.263803 
1 1 1    3   18    6 o   28.157   1.7386   7.9083   0.7207   7.4169   1.3665   8.4567   1.5250   27.234   2.4029   29.080   2.5134 -1.846338 3.477193 
1 1 1    3   18    7 o   90.163   0.9885   81.294   1.2696   81.289   2.4954   81.299   2.5845   90.160   1.3734   90.166   1.4220 -0.5493164E-02 1.976949 
1 1 1    3   18    8 o   58.922   1.2036   34.711   1.0096   34.629   1.8815   34.807   2.1785   58.846   1.5775   58.997   1.8183 -0.1512527 2.407189 
1 1 1    3   18    9 o   71.547   0.9913   51.214   1.0053   50.849   2.1587   51.532   1.8815   71.308   1.4979   71.786   1.2987 -0.4774933 1.982532 
1 1 1    3   18   10 o   23.103   1.5760   5.3360   0.5393   5.2879   1.0497   5.3869   1.1091   22.995   2.1791   23.210   2.2775 -0.2143135 3.152035 
1 1 1    3   18   11 o   38.845   1.4902   15.105   0.8376   14.774   1.7527   15.408   1.6042   38.437   2.2161   39.253   1.9928 -0.8157425 2.980319 
1 1 1    3   18   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   18 o   74.014   1.4370   54.669   1.5198   52.483   2.8717   57.127   3.2282   72.445   1.9556   75.582   2.1062 -3.137413 2.874089 
1 1 1    3   18   19 o   59.553   1.1999   35.462   1.0248   36.342   2.0696   34.599   2.0300   60.284   1.6928   58.821   1.7010 1.463264 2.399750 
1 1 1    3   18   20 o   89.571   1.0719   80.229   1.3685   80.239   2.7925   80.219   2.6836   89.576   1.5454   89.565   1.4858 0.1105499E-01 2.143767 
1 1 1    3   18   21 f   30.699   1.1726   9.4317   0.5222   9.1003   1.0596   9.7539   1.0299   30.167   1.7078   31.231   1.6074 -1.064465 2.345287 
1 1 1    3   18   22 o   23.109   1.2987   5.3469   0.4404   5.5453   0.8615   5.1393   0.9011   23.549   1.7632   22.670   1.9072 0.8784294 2.597389 
1 1 1    3   18   23 o   37.019   1.1431   13.704   0.6115   13.467   1.2180   13.943   1.2279   36.698   1.6236   37.340   1.6095 -0.6419907 2.286178 
1 1 1    3   18   24 o   42.762   1.0190   18.292   0.6263   19.092   1.2576   17.498   1.2477   43.694   1.4161   41.830   1.4657 1.864136 2.038088 
1 1 1    3   18   25 o   75.957   0.9616   57.695   1.0422   57.107   2.0795   58.286   2.0894   75.569   1.3636   76.345   1.3563 -0.7756882 1.923295 
1 1 1    3   18   26 o  102.729   1.0993  105.535   1.6091  103.866   3.2084  107.213   3.2282  101.915   1.5621  103.544   1.5473 -1.629044 2.198678 
1 1 1    3   18   27 o  117.022   1.0968  136.859   1.8247  134.217   3.5253  139.693   3.7827  115.852   1.5116  118.192   1.5896 -2.339745 2.193531 
1 1 1    3   18   28 o   63.064   0.8771   39.749   0.7884   40.372   1.6438   39.174   1.5151   63.539   1.2806   62.589   1.1988 0.9499817 1.754209 
1 1 1    3   18   29 o   36.625   1.3145   13.411   0.6980   13.883   1.4160   12.952   1.3764   37.260   1.8541   35.989   1.8640 1.270760 2.629097 
1 1 1    3   18   30 o   28.874   1.5210   8.3428   0.6437   7.9120   1.2873   8.7735   1.2873   28.128   2.2021   29.620   2.0987 -1.491831 3.041986 
1 1 1    3   18   31 o   19.909   2.3463   3.9604   0.7148   4.3075   1.4755   3.6342   1.3863   20.755   3.2932   19.064   3.3430 1.691097 4.692657 
1 1 1    3   18   32 o   40.830   1.2300   16.671   0.7253   16.666   1.4358   16.676   1.4656   40.824   1.7223   40.836   1.7567 -0.1212311E-01 2.460097 
1 1 1    3   18   33 o   38.120   1.2035   14.513   0.6625   13.764   1.2774   15.319   1.3764   37.100   1.6834   39.140   1.7206 -2.039192 2.407081 
1 1 1    3   18   34 o   23.349   2.0512   5.4612   0.7179   5.9117   1.4358   5.0106   1.4358   24.314   2.7924   22.384   3.0055 1.929653 4.102468 
1 1 1    3   18   35 o   24.621   2.1950   6.0652   0.8120   6.3375   1.6240   5.7929   1.6240   25.174   3.0417   24.068   3.1655 1.106010 4.390061 
1 1 1    3   18   36 o   27.544   1.6716   7.5947   0.6782   7.2783   1.3764   7.9021   1.3368   26.978   2.4406   28.111   2.2849 -1.132444 3.343269 
1 1 1    3   18   37 o   44.263   1.3169   19.569   0.8398   20.191   1.7626   19.003   1.6042   44.934   1.9203   43.592   1.8027 1.342297 2.633890 
1 1 1    3   18   38 o   22.389   2.0346   5.0080   0.6850   5.2483   1.4160   4.7829   1.3269   22.909   2.9062   21.870   2.8482 1.039360 4.069218 
1 1 1    3   18   39 o   80.122   1.1271   64.160   1.2884   65.504   2.6637   62.900   2.4954   80.935   1.6292   79.310   1.5579 1.625221 2.254198 
1 1 1    3   18   40 o   91.365   1.1922   83.475   1.5547   82.863   3.0995   84.091   3.1193   91.029   1.6868   91.701   1.6853 -0.6719742 2.384438 
1 1 1    3   18   41 o   50.329   1.2444   25.332   0.9011   25.548   1.7923   25.112   1.8121   50.545   1.7429   50.112   1.7766 0.4328575 2.488801 
1 1 1    3   18   42 o   74.140   1.1216   54.978   1.1883   53.810   2.3865   56.137   2.3667   73.355   1.6090   74.924   1.5631 -1.569382 2.243239 
1 1 1    3   18   43 o   47.884   1.3385   22.947   0.9234   24.112   1.8418   21.775   1.8518   49.104   1.8409   46.664   1.9436 2.440228 2.677089 
1 1 1    3   18   44 o   49.347   1.2099   24.339   0.8585   23.746   1.6735   24.964   1.7626   48.730   1.6879   49.964   1.7338 -1.234119 2.419733 
1 1 1    3   18   45 o   26.314   2.6160   6.9137   1.0405   7.3773   2.1686   6.4861   2.0003   27.161   3.7353   25.468   3.6636 1.693396 5.232047 
1 1 1    3   18   46 o   46.677   1.7190   21.743   1.1494   22.261   2.5548   21.320   2.0894   47.181   2.6339   46.173   2.2097 1.007690 3.438075 
1 1 1    3   18   47 o   33.753   2.6050   11.462   1.2722   10.912   2.9311   11.883   2.2478   33.034   4.1729   34.472   3.1193 -1.437565 5.209941 
1 1 1    3   19    0 o   31.231   2.5732   9.7539   1.6735   9.7539   1.6735   9.7539   1.6735   31.231   2.5732   31.231   2.5732 -0.000000 0.000000 
1 1 1    3   19    1 f   56.992   1.2137   32.481   0.9927   31.381   1.9706   33.599   2.0003   56.019   1.7321   57.965   1.7005 -1.946022 2.427305 
1 1 1    3   19    2 o  111.986   1.1084  125.408   1.7675  122.631   3.5154  128.216   3.5550  110.739   1.5760  113.233   1.5590 -2.493599 2.216839 
1 1 1    3   19    3 o   24.577   1.3714   6.0422   0.4947   6.0999   0.9605   5.9811   1.0199   24.698   1.8735   24.456   2.0032 0.2417469 2.742786 
1 1 1    3   19    4 o  163.717   1.3934  268.012   3.2299  268.405   6.8525  267.662   6.1098  163.831   2.0781  163.604   1.8567 0.2268219 2.786768 
1 1 1    3   19    5 o   59.993   1.2851   35.964   1.1046   35.253   2.1191   36.738   2.3073   59.374   1.7585   60.612   1.8743 -1.237949 2.570110 
1 1 1    3   19    6 o   45.525   1.3975   20.718   0.9082   20.637   1.6636   20.815   2.0003   45.428   1.7956   45.623   2.1419 -0.1957626 2.794957 
1 1 1    3   19    7 o   25.409   2.1111   6.4636   0.8021   6.0900   1.6141   6.8327   1.5943   24.678   3.0783   26.139   2.8898 -1.461472 4.222239 
1 1 1    3   19    8 o   33.229   1.9099   11.097   0.9283   9.6945   1.8716   12.477   1.8418   31.136   2.8729   35.323   2.5175 -4.186920 3.819845 
1 1 1    3   19    9 o   30.996   1.5415   9.6170   0.6980   10.556   1.4160   8.7042   1.3764   32.490   2.1106   29.503   2.2471 2.987036 3.082925 
1 1 1    3   19   10 o   58.156   1.2865   33.814   1.0736   33.559   2.0894   34.084   2.2082   57.930   1.7762   58.382   1.8615 -0.4512253 2.572938 
1 1 1    3   19   11 o   31.294   1.4726   9.7891   0.6728   9.6449   1.3071   9.9420   1.3863   31.056   2.0376   31.531   2.1267 -0.4746532 2.945239 
1 1 1    3   19   12 o   68.685   1.0543   47.139   1.0324   48.037   2.1686   46.323   1.9706   69.308   1.5472   68.061   1.4326 1.247086 2.108580 
1 1 1    3   19   13 o   84.376   1.3075   71.201   1.5766   70.654   3.1985   71.733   3.1094   84.056   1.8815   84.695   1.8161 -0.6396179 2.615059 
1 1 1    3   19   14 o   54.016   1.0423   29.176   0.8070   28.994   1.6042   29.361   1.6240   53.846   1.4695   54.185   1.4784 -0.3391495 2.084512 
1 1 1    3   19   15 f   15.332   2.0806   2.3569   0.4925   2.0399   0.9704   2.6836   1.0001   14.282   3.0678   16.382   2.8114 -2.099059 4.161187 
1 1 1    3   19   16 o   97.665   1.1007   95.383   1.5322   95.588   3.0995   95.182   3.0301   97.769   1.5724   97.561   1.5408 0.2078476 2.201491 
1 1 1    3   19   17 o   16.868   1.7947   2.8398   0.4591   2.7133   0.8714   2.9806   0.9704   16.472   2.4613   17.264   2.6128 -0.7925091 3.589489 
1 1 1    3   19   18 o   23.021   1.6421   5.2765   0.5588   5.7236   1.2081   4.8918   1.0398   23.924   2.4041   22.117   2.2374 1.806639 3.284104 
1 1 1    3   19   19 o   32.699   1.3605   10.713   0.6460   9.9816   1.3071   11.427   1.2774   31.594   2.0050   33.804   1.8394 -2.210693 2.720913 
1 1 1    3   19   20 o   98.611   1.0414   97.242   1.4631   96.855   2.9311   97.628   2.9212   98.415   1.4781   98.807   1.4673 -0.3916397 2.082730 
1 1 1    3   19   21 f   31.559   1.5518   10.031   0.7086   9.0409   1.4953   10.922   1.3467   30.068   2.3914   33.049   1.9783 -2.980898 3.103573 
1 1 1    3   19   22 o   47.948   1.1083   23.013   0.7613   22.478   1.5844   23.508   1.4656   47.411   1.6424   48.485   1.4885 -1.073914 2.216576 
1 1 1    3   19   23 o   21.170   2.1753   4.4940   0.6954   5.1592   1.4160   3.8520   1.3665   22.714   2.9284   19.627   3.2176 3.087164 4.350658 
1 1 1    3   19   24 o   16.394   1.9047   2.6880   0.4778   2.5944   0.9506   2.7826   0.9605   16.107   2.7211   16.681   2.6661 -0.5738201 3.809496 
1 1 1    3   19   25 o   65.657   1.0762   43.127   1.0092   42.541   2.0795   43.680   1.9607   65.223   1.5751   66.090   1.4670 -0.8672180 2.152496 
1 1 1    3   19   26 o   62.627   1.0361   39.207   0.9276   39.778   1.9112   38.669   1.8022   63.070   1.4973   62.184   1.4326 0.8854561 2.072294 
1 1 1    3   19   27 o   77.036   0.9512   59.341   1.0432   59.464   2.1686   59.226   2.0102   77.113   1.3935   76.959   1.2951 0.1542511 1.902448 
1 1 1    3   19   28 o   50.082   0.9660   25.073   0.6919   25.320   1.4458   24.845   1.3269   50.319   1.4166   49.845   1.3137 0.4745369 1.932034 
1 1 1    3   19   29 o   27.649   1.8557   7.6448   0.7599   7.6645   1.5052   7.6249   1.5349   27.685   2.5966   27.613   2.6519 0.7162857E-01 3.711478 
1 1 1    3   19   30 o   15.345   2.9250   2.3525   0.7197   2.2181   1.3962   2.4954   1.4854   14.893   4.1181   15.797   4.1550 -0.9034376 5.850027 
1 1 1    3   19   31 o   23.354   2.1222   5.4701   0.7394   5.2483   1.5844   5.6642   1.3863   22.909   3.2302   23.800   2.7533 -0.8904152 4.244405 
1 1 1    3   19   32 o   69.831   1.0178   48.759   1.0138   48.918   2.0993   48.611   1.9607   69.941   1.4850   69.722   1.3922 0.2197952 2.035530 
1 1 1    3   19   33 o   19.004   2.4270   3.6151   0.7105   3.8124   1.4160   3.4163   1.4259   19.525   3.3404   18.483   3.5219 1.042118 4.854053 
1 1 1    3   19   34 o   50.950   1.2429   25.958   0.9110   26.172   1.8319   25.746   1.8121   51.159   1.7602   50.741   1.7553 0.4178658 2.485835 
1 1 1    3   19   35 o   15.679   2.6389   2.4616   0.6534   2.7331   1.3269   2.1983   1.2873   16.532   3.6174   14.827   3.8431 1.705201 5.277807 
1 1 1    3   19   36 o   55.198   1.1871   30.466   0.9406   31.331   1.9013   29.618   1.8617   55.974   1.6733   54.423   1.6843 1.551777 2.374215 
1 1 1    3   19   37 o   38.530   1.4882   14.861   0.8311   14.418   1.7131   15.279   1.6141   37.971   2.1925   39.089   2.0128 -1.117973 2.976342 
1 1 1    3   19   38 o   15.012   2.8236   2.2637   0.6758   2.6241   1.3665   1.9112   1.3368   16.199   3.7775   13.824   4.1977 2.374702 5.647114 
1 1 1    3   19   39 o   17.733   2.9434   3.1653   0.8194   2.6736   1.6438   3.6540   1.6339   16.351   4.4272   19.115   3.8800 -2.764109 5.886783 
1 1 1    3   19   40 o   75.595   1.1025   57.146   1.1908   57.642   2.3865   56.652   2.3766   75.922   1.5557   75.267   1.5625 0.6549606 2.204948 
1 1 1    3   19   41 o   23.512   2.9125   5.5294   1.0517   6.0603   2.1488   5.0205   2.0597   24.618   4.0339   22.407   4.2022 2.211103 5.824991 
1 1 1    3   19   42 o   4.0421   10.385   0.1996   1.4286   0.6536   2.4657  -0.4258   3.3965   8.0843   9.5771   0.0000   18.430 8.084298 20.76954 
1 1 1    3   19   43 f   24.253   2.9400   5.8824   1.0928   5.8721   2.2677   5.8919   2.1092   24.232   4.2978   24.273   4.0130 -0.4083061E-01 5.880085 
1 1 1    3   19   44 o   35.769   14.334   0.0000   0.0000  ?   ?    12.794   12.309  ?   ?    35.769   14.334      ?      ? 
1 1 1    3   20    0 o  105.585   1.9423  111.481   4.1392  111.481   4.1392  111.481   4.1392  105.585   1.9423  105.585   1.9423 -0.000000 0.000000 
1 1 1    3   20    1 f   66.862   0.8845   44.684   0.8433   43.917   1.6339   45.502   1.7428   66.270   1.2215   67.455   1.2797 -1.184807 1.769098 
1 1 1    3   20    2 o   25.798   1.3298   6.6577   0.5025   6.3276   1.0001   6.9911   1.0100   25.155   1.9151   26.441   1.8456 -1.285889 2.659660 
1 1 1    3   20    3 o   37.477   1.5841   14.067   0.8574   13.745   1.8418   14.349   1.6042   37.074   2.4060   37.880   2.0614 -0.8058968 3.168289 
1 1 1    3   20    4 o   34.080   1.6064   11.671   0.7913   10.922   1.6933   12.328   1.4854   33.049   2.4696   35.112   2.0550 -2.062973 3.212768 
1 1 1    3   20    5 o   67.714   1.2882   45.849   1.2501   46.304   2.5251   45.403   2.4756   68.047   1.8308   67.381   1.8126 0.6653900 2.576320 
1 1 1    3   20    6 f   46.070   1.2234   21.224   0.8120   21.587   1.6339   20.864   1.6141   46.462   1.7262   45.678   1.7339 0.7845459 2.446714 
1 1 1    3   20    7 f   2.2801   7.0073   0.0034   0.6751   0.2080   1.3962  -0.1881   1.3071   4.5602   8.1055   0.0000   11.433 4.560159 14.01467 
1 1 1    3   20    8 o   33.233   2.3084   11.005   1.1333   10.328   2.1191   11.784   2.4360   32.138   3.1432   34.328   3.3816 -2.190098 4.616825 
1 1 1    3   20    9 o   29.074   4.0262   8.6061   1.7514   7.4961   4.0105   9.4667   3.1094   27.379   6.5423   30.768   4.6947 -3.388956 8.052487 
1 1 1    3   20   10 o   13.453   3.9873   1.8708   0.8798   2.1785   1.5646   1.4755   2.0102   14.760   4.5873   12.147   6.5230 2.612997 7.974532 
1 1 1    3   20   11 o   65.077   1.6776   42.337   1.5709   42.917   3.2282   41.788   3.0598   65.511   2.4192   64.644   2.3249 0.8673325 3.355225 
1 1 1    3   20   12 f   19.061   4.9767   3.7614   1.3799   3.2480   3.9214   4.0402   2.1290   18.022   8.7534   20.100   4.7377 -2.078024 9.953308 
1 1 1    3   20   13 o   43.360   3.4080   18.720   2.1287   19.320   5.0997   18.290   3.6540   43.954   5.4619   42.767   4.0776 1.187550 6.816082 
1 1 1    3   20   14 o   40.632   1.6643   16.366   0.9480   17.418   2.2974   15.626   1.6141   41.735   2.6671   39.530   1.9915 2.205544 3.328543 
1 1 1    3   20   15 o   48.775   1.0366   23.803   0.7253   23.102   1.4656   24.489   1.4358   48.065   1.5011   49.486   1.4301 -1.421143 2.073292 
1 1 1    3   20   16 o   87.913   0.9683   77.279   1.2123   77.655   2.4855   76.922   2.3667   88.122   1.3992   87.705   1.3390 0.4167633 1.936638 
1 1 1    3   20   17 o   40.823   0.9578   16.668   0.5620   17.290   1.1289   16.052   1.1190   41.581   1.3360   40.065   1.3729 1.516068 1.915672 
1 1 1    3   20   18 o   72.233   1.0224   52.181   1.0542   51.908   2.1488   52.443   2.0696   72.047   1.4761   72.418   1.4151 -0.3701477 2.044872 
1 1 1    3   20   19 o   56.035   1.0259   31.445   0.8212   30.252   1.6933   32.569   1.5943   55.002   1.5184   57.069   1.3801 -2.067585 2.051866 
1 1 1    3   20   20 o   63.604   1.1618   40.654   1.0343   38.827   2.3271   42.115   1.8617   62.312   1.8401   64.896   1.4188 -2.584431 2.323591 
1 1 1    3   20   21 o   15.837   2.8969   2.5064   0.7322   2.3667   1.4259   2.6538   1.5052   15.384   4.0907   16.291   4.1030 -0.9066248 5.793812 
1 1 1    3   20   22 o   57.123   1.2402   32.666   1.0126   31.955   2.1290   33.312   1.9310   56.529   1.8528   57.716   1.6492 -1.187469 2.480474 
1 1 1    3   20   23 o   19.857   2.5676   3.9335   0.7847   4.1689   1.6636   3.7233   1.4854   20.418   3.7327   19.296   3.5266 1.122049 5.135184 
1 1 1    3   20   24 o   40.126   1.3676   16.103   0.7946   16.250   1.5745   15.953   1.6042   40.311   1.9078   39.941   1.9601 0.3701744 2.735252 
1 1 1    3   20   25 o   38.917   1.4338   15.143   0.8089   15.240   1.6636   15.052   1.5745   39.038   2.0756   38.796   1.9787 0.2417221 2.867614 
1 1 1    3   20   26 o   42.906   1.3962   18.409   0.8663   19.230   1.7527   17.606   1.7131   43.853   1.9549   41.960   1.9940 1.892487 2.792392 
1 1 1    3   20   27 o   53.675   1.1531   28.767   0.8867   27.687   1.6933   29.955   1.8617   52.619   1.5852   54.731   1.6751 -2.112396 2.306231 
1 1 1    3   20   28 o   50.217   0.9770   25.226   0.7031   24.291   1.4061   26.162   1.4061   49.285   1.4065   51.149   1.3566 -1.863461 1.954072 
1 1 1    3   20   29 o   37.117   1.2265   13.777   0.6584   14.606   1.3368   12.972   1.2972   38.218   1.7107   36.017   1.7579 2.200985 2.452905 
1 1 1    3   20   30 f   31.943   1.6736   10.189   0.7761   10.378   1.7032   10.031   1.4259   32.214   2.5432   31.672   2.1763 0.5425014 3.347264 
1 1 1    3   20   31 o   63.130   1.0225   39.834   0.9229   38.689   1.8022   41.036   1.8914   62.200   1.4322   64.059   1.4596 -1.858768 2.044962 
1 1 1    3   20   32 o   10.906   4.4125   1.1921   0.8738   1.0596   1.7329   1.3269   1.7626   10.293   6.4172   11.519   6.0579 -1.225731 8.824911 
1 1 1    3   20   33 o   22.073   2.3211   4.9815   0.7594   6.1494   1.4755   3.7431   1.5646   24.798   2.8152   19.347   3.6913 5.450853 4.642293 
1 1 1    3   20   34 o   16.499   2.8630   2.7291   0.7450   2.6241   1.5844   2.8222   1.4061   16.199   4.3155   16.799   3.7635 -0.6001720 5.726052 
1 1 1    3   20   35 o   71.325   1.1239   50.877   1.1462   50.413   2.3073   51.334   2.2776   71.002   1.6066   71.648   1.5722 -0.6455841 2.247857 
1 1 1    3   20   36 o   33.071   1.7658   10.938   0.8555   10.952   1.6537   10.922   1.7725   33.094   2.4107   33.049   2.5809 0.4491425E-01 3.531641 
1 1 1    3   20   37 o   85.063   1.3130   72.357   1.5968   72.218   3.1886   72.495   3.1985   84.981   1.8558   85.144   1.8580 -0.1629715 2.626038 
1 1 1    3   20   38 o   33.923   2.3963   11.472   1.1953   11.942   2.6340   11.081   2.1884   34.558   3.6213   33.288   3.1391 1.269810 4.792514 
1 1 1    3   20   39 o   20.594   3.7631   4.2997   1.1887   3.9015   2.7925   4.5947   2.0696   19.752   6.1205   21.435   4.3801 -1.682953 7.526296 
1 1 1    3   21    0 o  116.232   2.4867  135.098   5.8424  135.098   5.8424  135.098   5.8424  116.232   2.4867  116.232   2.4867 -0.000000 0.000000 
1 1 1    3   21    1 o   54.309   1.3257   29.488   1.0093   29.450   1.7824   29.539   2.3271   54.268   1.6181   54.350   2.1002 -0.8205032E-01 2.651303 
1 1 1    3   21    2 o   45.947   1.2149   21.055   0.8018   19.815   1.5151   22.449   1.7032   44.514   1.6705   47.380   1.7645 -2.866394 2.429816 
1 1 1    3   21    3 o   17.032   2.4030   2.9023   0.6361   2.9806   1.2576   2.8222   1.2873   17.264   3.3225   16.799   3.4725 0.4651222 4.805971 
1 1 1    3   21    4 o   56.215   1.8949   31.598   1.5421   30.648   3.0499   32.569   3.1193   55.361   2.6893   57.069   2.6704 -1.708679 3.789895 
1 1 1    3   21    5 o   32.313   1.8845   10.432   0.8934   10.625   1.8914   10.259   1.6933   32.596   2.7824   32.029   2.5425 0.5669403 3.769076 
1 1 1    3   21    6 o   38.341   1.4227   14.788   0.7799   13.794   1.6933   15.636   1.4458   37.140   2.2136   39.542   1.7877 -2.401909 2.845361 
1 1 1    3   21    7 o   30.853   1.4833   9.5505   0.6551   9.2587   1.4755   9.7836   1.1784   30.428   2.3349   31.279   1.8301 -0.8505154 2.966686 
1 1 1    3   21    8 o   42.761   1.2458   18.291   0.7648   18.181   1.6240   18.389   1.4458   42.639   1.8636   42.882   1.6538 -0.2431564 2.491642 
1 1 1    3   21    9 f   64.337   0.9829   41.388   0.9028   41.263   1.7527   41.521   1.8617   64.237   1.3501   64.437   1.4287 -0.2000885 1.965701 
1 1 1    3   21   10 o   18.940   2.9742   3.6735   0.8325   3.1787   2.0201   4.0204   1.4160   17.829   4.9720   20.051   3.2653 -2.222046 5.948305 
1 1 1    3   21   11 o   30.287   3.0286   9.3658   1.2940   8.3081   3.2084   10.081   2.1686   28.824   5.1122   31.750   3.2489 -2.926231 6.057202 
1 1 1    3   21   12 o   42.510   1.7044   18.023   0.9641   17.874   1.5448   18.270   2.5647   42.277   1.7891   42.743   2.9017 -0.4658813 3.408877 
1 1 1    3   21   13 o   6.1140   7.3686   0.2779   0.8345  -1.3071   1.9211   1.4953   1.4755   0.0000   13.860   12.228   5.0077 -12.22810 14.73715 
1 1 1    3   21   14 o   38.613   1.6413   14.932   0.9208   16.448   1.8617   13.447   1.8220   40.556   2.2337   36.671   2.4054 3.885216 3.282575 
1 1 1    3   21   15 o   75.461   1.3048   56.947   1.4070   56.850   2.9113   57.038   2.7232   75.399   1.9065   75.523   1.7818 -0.1246643 2.609542 
1 1 1    3   21   16 o   36.574   1.5158   13.505   0.7927   14.705   1.4755   12.111   1.7131   38.347   1.8778   34.800   2.3800 3.546844 3.031586 
1 1 1    3   21   17 o   45.004   1.0635   20.250   0.6881   20.617   1.3962   19.894   1.3566   45.406   1.5123   44.603   1.4957 0.8031197 2.127042 
1 1 1    3   21   18 o   17.981   1.7917   3.2330   0.4877   3.2678   0.9803   3.1985   0.9704   18.077   2.5340   17.884   2.5336 0.1927547 3.583324 
1 1 1    3   21   19 o   38.014   0.9813   14.446   0.5369   14.755   1.0992   14.151   1.0497   38.412   1.4051   37.617   1.3702 0.7944946 1.962586 
1 1 1    3   21   20 o   59.528   1.1778   35.440   1.0051   36.659   2.0201   34.233   2.0003   60.546   1.6458   58.509   1.6851 2.037788 2.355517 
1 1 1    3   21   21 o   28.579   1.6318   8.1721   0.6857   8.4071   1.3566   7.9318   1.3863   28.995   2.2520   28.163   2.3622 0.8315735 3.263613 
1 1 1    3   21   22 o   42.299   1.0691   17.875   0.6503   17.210   1.2576   18.587   1.3467   41.485   1.4890   43.112   1.5346 -1.627033 2.138227 
1 1 1    3   21   23 o   59.480   0.9774   35.320   0.8294   34.054   1.5745   36.728   1.7527   58.356   1.3338   60.604   1.4292 -2.247524 1.954894 
1 1 1    3   21   24 o   45.950   1.0534   21.108   0.6954   20.597   1.3665   21.637   1.4160   45.384   1.4813   46.515   1.4980 -1.131405 2.106754 
1 1 1    3   21   25 o   22.151   1.7305   4.9045   0.5710   4.8522   1.0992   4.9611   1.1883   22.028   2.3677   22.274   2.5244 -0.2458763 3.461048 
1 1 1    3   21   26 o   37.869   1.5673   14.335   0.8636   13.933   1.6933   14.755   1.7626   37.327   2.2032   38.412   2.2297 -1.085186 3.134587 
1 1 1    3   21   27 o   47.291   1.1186   22.356   0.7582   22.548   1.5943   22.181   1.4458   47.485   1.6501   47.097   1.5106 0.3873787 2.237133 
1 1 1    3   21   28 o   58.691   1.1593   34.454   0.9754   33.678   1.9607   35.223   1.9409   58.033   1.6654   59.349   1.6132 -1.316029 2.318613 
1 1 1    3   21   29 o   44.564   1.4665   19.858   0.9454   19.795   1.8617   19.924   1.9211   44.491   2.0451   44.636   2.1024 -0.1444359 2.933045 
1 1 1    3   21   30 o   23.517   2.3115   5.5294   0.8216   5.8721   1.6735   5.1988   1.6141   24.232   3.2368   22.801   3.3006 1.431675 4.622927 
1 1 1    3   21   31 o   16.355   3.4320   2.6801   0.9077   3.1391   1.8716   2.2478   1.7626   17.717   4.6670   14.993   5.0333 2.724582 6.864078 
1 1 1    3   21   32 o   22.076   3.2523   4.8663   1.1195   5.1294   2.3370   4.6244   2.1488   22.648   4.6765   21.504   4.5210 1.143808 6.504505 
1 1 1    3   21   33 o   3.5879   8.9637   0.1897   1.1176   0.5149   2.0795  -0.1881   2.4162   7.1758   8.9314   0.0000   15.544 7.175828 17.92732 
1 1 1    3   21   34 o   22.705   3.2924   5.3428   1.1056   4.1590   2.5350   6.2583   1.9607   20.394   5.4792   25.017   3.6522 -4.622984 6.584793 
1 1 1    3   22    0 o   31.484   2.3059   9.9123   1.5052   9.9123   1.5052   9.9123   1.5052   31.484   2.3059   31.484   2.3059 -0.000000 0.000000 
1 1 1    3   22    1 o   27.197   1.9485   7.3980   0.7871   7.4664   1.5547   7.3278   1.5943   27.325   2.7104   27.070   2.8000 0.2548656 3.896920 
1 1 1    3   22    2 o   7.8268   4.4512   0.6239   0.6820   0.4060   1.3071   0.8615   1.4259   6.3718   6.7168   9.2818   5.8426 -2.909950 8.902317 
1 1 1    3   22    3 o   14.881   2.2539   2.2583   0.5147   1.7032   1.0497   2.7925   1.0100   13.051   3.5410   16.711   2.7894 -3.659987 4.507715 
1 1 1    3   22    4 o   46.859   1.1097   21.951   0.7471   22.241   1.5349   21.676   1.4557   47.160   1.6002   46.558   1.5379 0.6022720 2.219356 
1 1 1    3   22    5 o   14.223   3.8724   2.0313   0.9258   2.2677   1.8418   1.7923   1.8617   15.059   5.2132   13.388   5.7276 1.670908 7.744839 
1 1 1    3   22    6 o   28.280   2.1911   8.0629   0.9138   7.1594   1.9211   8.8825   1.7428   26.757   3.3767   29.803   2.7930 -3.046322 4.382149 
1 1 1    3   22    7 o   16.452   2.8824   2.7176   0.7465   2.8420   1.3962   2.5746   1.6042   16.858   3.7288   16.046   4.3965 0.8125648 5.764802 
1 1 1    3   22    8 o   54.879   1.3487   30.123   1.0641   30.400   2.0894   29.836   2.1686   55.137   1.8633   54.622   1.9503 0.5142517 2.697301 
1 1 1    3   22    9 o   18.813   2.4797   3.5379   0.7157   2.8222   1.3566   4.3373   1.5151   16.799   3.6428   20.826   3.3655 -4.026712 4.959484 
1 1 1    3   22   10 o   31.843   1.6987   10.144   0.7891   10.199   1.4854   10.081   1.6834   31.937   2.2465   31.750   2.5487 0.1865826 3.397452 
1 1 1    3   22   11 o   28.409   1.5205   8.0724   0.6337   8.4567   1.2774   7.6942   1.2576   29.080   2.1191   27.738   2.1812 1.341963 3.041078 
1 1 1    3   22   12 o   12.730   2.9223   1.6148   0.6092   1.8617   1.2972   1.3962   1.1487   13.644   4.1290   11.816   4.1365 1.827980 5.844599 
1 1 1    3   22   13 o   6.2056   5.3469   0.4694   0.6537   0.6338   1.0497   0.1980   1.7329   7.9609   5.0138   4.4503   9.4457 3.510607 10.69385 
1 1 1    3   22   14 o   20.662   2.2040   4.3102   0.6847   4.8522   1.3170   3.7233   1.4259   22.028   2.8102   19.296   3.3961 2.731796 4.408031 
1 1 1    3   22   15 o   39.107   1.4611   15.290   0.8291   15.893   1.6834   14.705   1.6339   39.866   2.0582   38.347   2.0743 1.519287 2.922125 
1 1 1    3   22   16 o   23.514   2.1609   5.6650   0.7442   4.2382   1.5448   6.9911   1.4358   20.587   3.4609   26.441   2.5885 -5.853724 4.321850 
1 1 1    3   22   17 o   21.812   1.8336   4.7463   0.5792   4.6838   1.0001   4.8324   1.3764   21.642   2.1989   21.983   2.9348 -0.3404865 3.667210 
1 1 1    3   22   18 o   43.846   1.2447   19.226   0.7872   19.458   1.5745   18.993   1.5745   44.111   1.7500   43.581   1.7704 0.5307350 2.489332 
1 1 1    3   22   19 o   22.898   1.7069   5.2420   0.5813   5.2879   1.1982   5.1988   1.1289   22.995   2.4724   22.801   2.3540 0.1946049 3.413788 
1 1 1    3   22   20 o   17.344   1.9111   3.0087   0.5050   2.8420   1.0001   3.1787   1.0199   16.858   2.7432   17.829   2.6617 -0.9706249 3.822247 
1 1 1    3   22   21 o   42.514   1.0913   18.012   0.6654   16.824   1.2477   19.369   1.4259   41.017   1.4937   44.010   1.5912 -2.993050 2.182509 
1 1 1    3   22   22 f   70.729   0.9561   50.025   0.9655   50.324   1.9409   49.730   1.9211   70.939   1.3550   70.519   1.3492 0.4200058 1.912172 
1 1 1    3   22   23 o   25.360   1.6412   6.4457   0.6136   6.8129   1.1982   6.0603   1.2576   26.101   2.2023   24.618   2.4340 1.483828 3.282448 
1 1 1    3   22   24 o   13.540   2.6425   1.8636   0.5669   2.3172   1.1289   1.4061   1.1388   15.222   3.3413   11.858   4.0947 3.364145 5.284961 
1 1 1    3   22   25 o   11.237   3.2510   1.2609   0.6197   1.0497   1.1784   1.4953   1.3071   10.245   4.6814   12.228   4.5122 -1.982828 6.501938 
1 1 1    3   22   26 o   37.081   1.3801   13.725   0.7400   14.250   1.5745   13.259   1.3962   37.749   2.0309   36.413   1.8692 1.335239 2.760144 
1 1 1    3   22   27 o   65.189   1.1013   42.496   1.0272   42.501   2.0795   42.491   2.0300   65.193   1.5758   65.185   1.5389 0.7598877E-02 2.202629 
1 1 1    3   22   28 o   21.738   8.8423   5.5198   2.6210   6.5356   3.7728   3.2084   8.5854   25.565   6.5419   17.912   16.430 7.652845 17.68459 
1 1 1    3   23    0 o   35.211   2.2352   12.398   1.6240   12.398   1.6240   12.398   1.6240   35.211   2.2352   35.211   2.2352 -0.000000 0.000000 
1 1 1    3   23    1 o   15.271   2.9405   2.3326   0.7197   2.0399   1.3962   2.6439   1.4854   14.282   4.2543   16.260   4.0605 -1.977712 5.881052 
1 1 1    3   23    2 o   37.633   1.2459   14.165   0.6783   14.834   1.3665   13.507   1.3467   38.515   1.7350   36.752   1.7887 1.762970 2.491874 
1 1 1    3   23    3 o   17.017   4.1847   2.9976   0.9521   3.1589   1.3863   2.6439   3.0400   17.773   3.5463   16.260   7.5809 1.512999 8.369355 
1 1 1    3   23    4 o   29.110   4.7019   8.6315   2.0840   9.5558   3.7233   7.4565   4.7333   30.912   5.5280   27.307   7.6074 3.605879 9.403791 
1 1 1    3   23    5 o   17.063   8.9058   2.9113   3.8322   2.9113   3.8322  ?   ?    17.063   8.9058  ?   ?       ?      ? 
1 1 1    3   23    6 o   52.658   2.8223   27.813   2.1132   27.152   4.9215   28.311   3.7035   52.108   4.5259   53.208   3.3733 -1.100098 5.644675 
1 1 1    3   23    7 o   19.317   5.9869   3.5778   1.9121   4.8324   4.8918   2.7727   3.1391   21.983   9.2009   16.651   7.6627 5.331314 11.97390 
1 1 1    3   23    8 o   16.939   3.1361   2.8895   0.8425   3.1688   1.6141   2.5845   1.7626   17.801   4.0687   16.076   4.7734 1.724571 6.272120 
1 1 1    3   23    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   23   11 o   25.115   3.0605   6.1237   1.1392   7.5951   2.8420   5.1393   1.9013   27.559   4.7473   22.670   3.8640 4.889158 6.121042 
1 1 1    3   23   12 o   0.0000   16.975  -1.0992   2.8816  -1.0992   2.8816  ?   ?    0.0000   16.975  ?   ?       ?      ? 
1 1 1    3   23   13 o   32.520   4.4871   9.9390   2.0666   13.368   5.9414   8.1101   3.1688   36.563   7.3802   28.478   5.1058 8.084427 8.974197 
1 1 1    3   23   14 o   21.767   2.4174   4.7326   0.7730   4.7730   1.8518   4.7036   1.3269   21.847   3.8914   21.688   2.8693 0.1592216 4.834881 
1 1 1    3   23   15 o   47.967   3.3609   22.706   2.2963   24.825   5.6642   21.260   3.8619   49.825   5.3923   46.109   4.0132 3.715950 6.721778 
1 1 1    3   23   16 o   27.076   2.6070   7.3605   1.0518   5.5057   2.0003   9.4172   2.2181   23.464   3.9328   30.687   3.4232 -7.223129 5.213928 
1 1 1    3   23   17 o   13.460   5.9514   2.1061   1.3014   4.1590   2.8915   0.4258   2.3667   20.394   6.1592   6.5254   10.185 13.86829 11.90279 
1 1 1    3   23   18 o   20.902   4.6405   4.3261   1.5735   5.1592   3.4955   3.6441   2.8618   22.714   6.7051   19.089   6.4171 3.624283 9.281063 
1 1 1    3   23   19 o   18.780   3.3707   3.5264   1.0065   3.9709   2.0795   3.1094   1.9508   19.927   4.6705   17.633   4.8614 2.293663 6.741378 
1 1 1    4    0    0 o   50.310   0.8490   25.311   0.8615   25.311   0.8615   25.311   0.8615   50.310   0.8490   50.310   0.8490 -0.000000 0.000000 
1 1 1    4    0    1 o   70.111   0.7376   49.156   1.0398   49.156   1.0398   49.156   1.0398   70.111   0.7376   70.111   0.7376 -0.000000 0.000000 
1 1 1    4    0    2 o  306.798   2.8065  941.253   17.299  941.253   17.299  941.253   17.299  306.798   2.8065  306.798   2.8065 -0.000000 0.000000 
1 1 1    4    0    3 o  384.201   9.7164  1476.10   75.605  1476.10   75.605  1476.10   75.605  384.201   9.7164  384.201   9.7164 -0.000000 0.000000 
1 1 1    4    0    4 o  336.698   3.5342  1133.66   23.924  1133.66   23.924  1133.66   23.924  336.698   3.5342  336.698   3.5342 -0.000000 0.000000 
1 1 1    4    0    5 f   89.598   1.0657   80.279   1.9211   80.279   1.9211   80.279   1.9211   89.598   1.0657   89.598   1.0657 -0.000000 0.000000 
1 1 1    4    0    6 o  348.962   3.6795  1217.75   25.816  1217.75   25.816  1217.75   25.816  348.962   3.6795  348.962   3.6795 -0.000000 0.000000 
1 1 1    4    0    7 o  221.438   2.9254  490.347   13.041  490.347   13.041  490.347   13.041  221.438   2.9254  221.438   2.9254 -0.000000 0.000000 
1 1 1    4    0    8 o  485.899   8.7496  2360.98   85.794  2360.98   85.794  2360.98   85.794  485.899   8.7496  485.899   8.7496 -0.000000 0.000000 
1 1 1    4    0    9 o  269.997   3.5381  728.985   19.230  728.985   19.230  728.985   19.230  269.997   3.5381  269.997   3.5381 -0.000000 0.000000 
1 1 1    4    0   10 o   63.935   1.0675   40.877   1.3764   40.877   1.3764   40.877   1.3764   63.935   1.0675   63.935   1.0675 -0.000000 0.000000 
1 1 1    4    0   11 o  360.210   4.6448  1297.51   33.678  1297.51   33.678  1297.51   33.678  360.210   4.6448  360.210   4.6448 -0.000000 0.000000 
1 1 1    4    0   12 o  113.460   1.3621  128.731   3.1094  128.731   3.1094  128.731   3.1094  113.460   1.3621  113.460   1.3621 -0.000000 0.000000 
1 1 1    4    0   13 o   39.667   0.8765   15.735   0.7031   15.735   0.7031   15.735   0.7031   39.667   0.8765   39.667   0.8765 -0.000000 0.000000 
1 1 1    4    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   15 o   33.318   0.8945   11.101   0.6040   11.101   0.6040   11.101   0.6040   33.318   0.8945   33.318   0.8945 -0.000000 0.000000 
1 1 1    4    0   16 o  162.858   1.8531  265.226   6.0702  265.226   6.0702  265.226   6.0702  162.858   1.8531  162.858   1.8531 -0.000000 0.000000 
1 1 1    4    0   17 o  143.251   1.6871  205.208   4.8621  205.208   4.8621  205.208   4.8621  143.251   1.6871  143.251   1.6871 -0.000000 0.000000 
1 1 1    4    0   18 o  326.470   3.5312  1065.82   23.182  1065.82   23.182  1065.82   23.182  326.470   3.5312  326.470   3.5312 -0.000000 0.000000 
1 1 1    4    0   19 o  361.810   3.9091  1309.07   28.440  1309.07   28.440  1309.07   28.440  361.810   3.9091  361.810   3.9091 -0.000000 0.000000 
1 1 1    4    0   20 o  150.978   1.7736  227.943   5.3869  227.943   5.3869  227.943   5.3869  150.978   1.7736  150.978   1.7736 -0.000000 0.000000 
1 1 1    4    0   21 o  262.953   2.8504  691.445   15.071  691.445   15.071  691.445   15.071  262.953   2.8504  262.953   2.8504 -0.000000 0.000000 
1 1 1    4    0   22 o   77.924   1.6535   60.722   2.6043   60.722   2.6043   60.722   2.6043   77.924   1.6535   77.924   1.6535 -0.000000 0.000000 
1 1 1    4    0   23 o  165.398   1.9286  273.564   6.4168  273.564   6.4168  273.564   6.4168  165.398   1.9286  165.398   1.9286 -0.000000 0.000000 
1 1 1    4    0   24 o   89.786   1.4985   80.615   2.7133   80.615   2.7133   80.615   2.7133   89.786   1.4985   89.786   1.4985 -0.000000 0.000000 
1 1 1    4    0   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   26 o  605.903   15.685  3671.19  192.533  3671.19  192.533  3671.19  192.533  605.903   15.685  605.903   15.685 -0.000000 0.000000 
1 1 1    4    0   27 o  505.388   5.4112  2554.17   54.988  2554.17   54.988  2554.17   54.988  505.388   5.4112  505.388   5.4112 -0.000000 0.000000 
1 1 1    4    0   28 o   5.8024   7.9142   0.3367   1.5448   0.3367   1.5448   0.3367   1.5448   5.8024   7.9142   5.8024   7.9142 -0.000000 0.000000 
1 1 1    4    0   29 o   73.342   1.1587   53.790   1.7131   53.790   1.7131   53.790   1.7131   73.342   1.1587   73.342   1.1587 -0.000000 0.000000 
1 1 1    4    0   30 o  147.135   1.7994  216.486   5.3275  216.486   5.3275  216.486   5.3275  147.135   1.7994  147.135   1.7994 -0.000000 0.000000 
1 1 1    4    0   31 f  281.410   3.4085  791.915   19.300  791.915   19.300  791.915   19.300  281.410   3.4085  281.410   3.4085 -0.000000 0.000000 
1 1 1    4    0   32 o  234.565   2.7282  550.207   12.873  550.207   12.873  550.207   12.873  234.565   2.7282  234.565   2.7282 -0.000000 0.000000 
1 1 1    4    0   33 o  376.663   4.1155  1418.75   31.173  1418.75   31.173  1418.75   31.173  376.663   4.1155  376.663   4.1155 -0.000000 0.000000 
1 1 1    4    0   34 o  374.849   4.1405  1405.12   31.212  1405.12   31.212  1405.12   31.212  374.849   4.1405  374.849   4.1405 -0.000000 0.000000 
1 1 1    4    0   35 o   37.971   1.5087   14.418   1.1685   14.418   1.1685   14.418   1.1685   37.971   1.5087   37.971   1.5087 -0.000000 0.000000 
1 1 1    4    0   36 o   97.078   1.3473   94.241   2.6340   94.241   2.6340   94.241   2.6340   97.078   1.3473   97.078   1.3473 -0.000000 0.000000 
1 1 1    4    0   37 o  248.795   2.7884  618.989   13.952  618.989   13.952  618.989   13.952  248.795   2.7884  248.795   2.7884 -0.000000 0.000000 
1 1 1    4    0   38 o   50.447   1.6132   25.449   1.6537   25.449   1.6537   25.449   1.6537   50.447   1.6132   50.447   1.6132 -0.000000 0.000000 
1 1 1    4    0   39 o  126.864   1.6326  160.944   4.1689  160.944   4.1689  160.944   4.1689  126.864   1.6326  126.864   1.6326 -0.000000 0.000000 
1 1 1    4    0   40 o   74.997   1.4386   56.246   2.1785   56.246   2.1785   56.246   2.1785   74.997   1.4386   74.997   1.4386 -0.000000 0.000000 
1 1 1    4    0   41 o  195.295   2.2560  381.401   8.8627  381.401   8.8627  381.401   8.8627  195.295   2.2560  195.295   2.2560 -0.000000 0.000000 
1 1 1    4    0   42 o  145.895   1.8547  212.852   5.4463  212.852   5.4463  212.852   5.4463  145.895   1.8547  145.895   1.8547 -0.000000 0.000000 
1 1 1    4    0   43 o  117.389   1.6502  137.802   3.9015  137.802   3.9015  137.802   3.9015  117.389   1.6502  117.389   1.6502 -0.000000 0.000000 
1 1 1    4    0   44 o   65.147   1.5769   42.442   2.0795   42.442   2.0795   42.442   2.0795   65.147   1.5769   65.147   1.5769 -0.000000 0.000000 
1 1 1    4    0   45 o   36.711   2.4283   13.477   1.8418   13.477   1.8418   13.477   1.8418   36.711   2.4283   36.711   2.4283 -0.000000 0.000000 
1 1 1    4    0   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   48 o  193.684   2.3327  375.133   9.0904  375.133   9.0904  375.133   9.0904  193.684   2.3327  193.684   2.3327 -0.000000 0.000000 
1 1 1    4    0   49 o  181.961   2.4488  331.097   8.9716  331.097   8.9716  331.097   8.9716  181.961   2.4488  181.961   2.4488 -0.000000 0.000000 
1 1 1    4    0   50 o   0.0000   12.349  -0.1188   1.5250  -0.1188   1.5250  -0.1188   1.5250   0.0000   12.349   0.0000   12.349 -0.000000 0.000000 
1 1 1    4    0   51 o   46.045   2.4612   21.201   2.3271   21.201   2.3271   21.201   2.3271   46.045   2.4612   46.045   2.4612 -0.000000 0.000000 
1 1 1    4    0   52 o   47.495   2.6767   22.558   2.6142   22.558   2.6142   22.558   2.6142   47.495   2.6767   47.495   2.6767 -0.000000 0.000000 
1 1 1    4    0   53 o  200.746   2.5148  402.988   10.160  402.988   10.160  402.988   10.160  200.746   2.5148  200.746   2.5148 -0.000000 0.000000 
1 1 1    4    0   54 o  176.869   2.4714  312.827   8.8032  312.827   8.8032  312.827   8.8032  176.869   2.4714  176.869   2.4714 -0.000000 0.000000 
1 1 1    4    0   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   57 o   83.838   2.2322   70.287   3.7926   70.287   3.7926   70.287   3.7926   83.838   2.2322   83.838   2.2322 -0.000000 0.000000 
1 1 1    4    0   58 f  101.672   2.2731  103.371   4.6739  103.371   4.6739  103.371   4.6739  101.672   2.2731  101.672   2.2731 -0.000000 0.000000 
1 1 1    4    0   59 o   92.652   2.2544   85.844   4.2283   85.844   4.2283   85.844   4.2283   92.652   2.2544   92.652   2.2544 -0.000000 0.000000 
1 1 1    4    0   60 o   34.928   4.4132   12.200   3.2777   12.200   3.2777   12.200   3.2777   34.928   4.4132   34.928   4.4132 -0.000000 0.000000 
1 1 1    4    0   61 o   62.025   2.9017   38.471   3.6837   38.471   3.6837   38.471   3.6837   62.025   2.9017   62.025   2.9017 -0.000000 0.000000 
1 1 1    4    0   62 f   31.890   5.3966   10.170   3.7332   10.170   3.7332   10.170   3.7332   31.890   5.3966   31.890   5.3966 -0.000000 0.000000 
1 1 1    4    0   63 f   41.378   4.0715   17.121   3.5352   17.121   3.5352   17.121   3.5352   41.378   4.0715   41.378   4.0715 -0.000000 0.000000 
1 1 1    4    0   64 o   95.800   2.8367   91.775   5.5156   91.775   5.5156   91.775   5.5156   95.800   2.8367   95.800   2.8367 -0.000000 0.000000 
1 1 1    4    0   65 o   74.314   3.0809   55.226   4.6739   55.226   4.6739   55.226   4.6739   74.314   3.0809   74.314   3.0809 -0.000000 0.000000 
1 1 1    4    0   66 o  113.774   3.0913  129.444   7.1297  129.444   7.1297  129.444   7.1297  113.774   3.0913  113.774   3.0913 -0.000000 0.000000 
1 1 1    4    0   67 o   0.0000   18.959  -0.8714   3.5946  -0.8714   3.5946  -0.8714   3.5946   0.0000   18.959   0.0000   18.959 -0.000000 0.000000 
1 1 1    4    0   68 o   30.183   5.1677   9.1102   3.3866   9.1102   3.3866   9.1102   3.3866   30.183   5.1677   30.183   5.1677 -0.000000 0.000000 
1 1 1    4    0   69 o   7.3799   14.171   0.5446   4.0996   0.5446   4.0996   0.5446   4.0996   7.3799   14.171   7.3799   14.171 -0.000000 0.000000 
1 1 1    4    0   70 o   44.055   5.4407   19.409   5.0898   19.409   5.0898   19.409   5.0898   44.055   5.4407   44.055   5.4407 -0.000000 0.000000 
1 1 1    4    0   71 o   71.841   3.3736   51.611   4.9611   51.611   4.9611   51.611   4.9611   71.841   3.3736   71.841   3.3736 -0.000000 0.000000 
1 1 1    4    1    0 o   64.020   0.8146   40.986   1.0497   40.986   1.0497   40.986   1.0497   64.020   0.8146   64.020   0.8146 -0.000000 0.000000 
1 1 1    4    1    1 o  229.557   1.6019  526.956   5.2259  523.491   10.407  530.452   10.497  228.799   2.2632  230.315   2.2676 -1.516251 3.203716 
1 1 1    4    1    2 o  120.638   0.9225  144.959   1.5693  138.059   2.8816  153.210   3.4460  117.499   1.2199  123.778   1.3843 -6.279373 1.845096 
1 1 1    4    1    3 o   73.293   0.5700   53.651   0.5931   55.879   1.2378   51.601   1.1388   74.752   0.8234   71.834   0.7883 2.918297 1.139925 
1 1 1    4    1    4 o   83.087   0.7597   68.946   0.8971   66.198   1.7230   71.931   1.8716   81.362   1.0521   84.812   1.0963 -3.450294 1.519418 
1 1 1    4    1    5 o  374.246   2.9156  1400.73   15.469  1403.32   29.628  1397.89   32.371  374.609   3.9339  373.884   4.3042 0.7250061 5.831102 
1 1 1    4    1    6 o  114.101   0.9259  130.146   1.5020  133.049   3.0697  127.365   2.9410  115.347   1.3231  112.856   1.2956 2.490761 1.851753 
1 1 1    4    1    7 o   39.915   0.5408   15.980   0.3067   14.943   0.6338   16.953   0.5941   38.656   0.8112   41.174   0.7153 -2.518093 1.081542 
1 1 1    4    1    8 f  184.527   1.4369  340.501   3.7703  342.237   7.5555  338.771   7.5258  184.997   2.0309  184.057   2.0332 0.9391174 2.873769 
1 1 1    4    1    9 o  224.192   1.8854  502.614   6.0131  501.190   11.962  504.052   12.091  223.873   2.6559  224.511   2.6767 -0.6382599 3.770763 
1 1 1    4    1   10 o  191.916   1.6230  368.310   4.4312  371.627   8.9023  365.022   8.8230  192.776   2.2953  191.056   2.2952 1.720779 3.245998 
1 1 1    4    1   11 o   92.057   0.8764   84.725   1.1481   83.596   2.2478   85.903   2.3469   91.431   1.2211   92.684   1.2575 -1.253166 1.752848 
1 1 1    4    1   12 o  280.746   2.3505  788.179   9.3875  790.242   18.805  786.122   18.745  281.112   3.3250  280.379   3.3232 0.7336426 4.700970 
1 1 1    4    1   13 o  586.635   6.8123  3444.11   56.209  3413.02  123.938  3469.91  102.856  584.211   10.513  589.060   8.6668 -4.848816 13.62466 
1 1 1    4    1   14 o   62.796   0.6971   39.433   0.6238   38.362   1.2378   40.521   1.2576   61.937   0.9913   63.656   0.9803 -1.718830 1.394138 
1 1 1    4    1   15 o  242.838   2.0744  589.712   7.1669  593.263   14.319  586.153   14.349  243.570   2.9219  242.106   2.9454 1.463928 4.148786 
1 1 1    4    1   16 o  301.240   2.4917  907.458   10.677  908.486   21.310  906.427   21.399  301.411   3.5145  301.069   3.5331 0.3418579 4.983469 
1 1 1    4    1   17 o  244.784   2.0821  599.194   7.2510  600.818   14.507  597.570   14.497  245.116   2.9416  244.453   2.9475 0.6634216 4.164166 
1 1 1    4    1   18 o   97.400   0.8360   94.830   1.1581   92.300   2.2677   97.469   2.3667   96.073   1.1730   98.727   1.1914 -2.653526 1.671949 
1 1 1    4    1   19 o  123.918   1.0448  153.551   1.8415  153.151   3.6342  153.963   3.7332  123.754   1.4597  124.082   1.4953 -0.3276367 2.089670 
1 1 1    4    1   20 o  437.326   3.2908  1912.54   20.461  1912.09   40.847  1912.98   40.996  437.275   4.6460  437.376   4.6617 -0.1007690 6.581572 
1 1 1    4    1   21 o  519.646   3.5930  2700.32   26.533  2703.52   52.998  2697.11   53.136  519.954   5.0716  519.337   5.0908 0.6173706 7.185968 
1 1 1    4    1   22 o   98.122   0.9837   96.235   1.3712   97.311   2.8717   95.251   2.6241   98.646   1.4450   97.597   1.3352 1.049561 1.967438 
1 1 1    4    1   23 o   43.776   0.9919   19.220   0.6202   18.181   1.2972   20.171   1.1883   42.639   1.4950   44.912   1.3040 -2.273392 1.983739 
1 1 1    4    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   26 o  190.097   1.4868  361.387   4.0079  361.794   7.6843  360.943   8.3774  190.209   2.0093  189.985   2.1921 0.2239990 2.973689 
1 1 1    4    1   27 o  513.402   4.2063  2635.71   30.716  2657.07   61.860  2614.64   61.009  515.468   5.9659  511.336   5.9312 4.132446 8.412559 
1 1 1    4    1   28 o  288.927   2.4476  834.789   10.061  835.179   20.062  834.396   20.181  288.995   3.4504  288.859   3.4724 0.1353455 4.895197 
1 1 1    4    1   29 o  192.226   1.4583  369.490   3.9855  365.072   7.9120  373.974   8.0308  191.069   2.0594  193.384   2.0654 -2.315567 2.916633 
1 1 1    4    1   30 o  117.402   1.0712  137.839   1.7899  136.158   3.5847  139.515   3.5748  116.687   1.5260  118.117   1.5037 -1.429672 2.142388 
1 1 1    4    1   31 o   11.004   2.6829   1.2229   0.4852   1.4656   0.9704   0.9803   0.9704   12.106   3.5016   9.9012   4.0658 2.204812 5.365849 
1 1 1    4    1   32 o  303.981   2.1819  924.043   9.4267  924.023   18.725  924.063   18.983  303.978   3.0646  303.984   3.1065 -0.6530762E-02 4.363729 
1 1 1    4    1   33 o   91.641   0.9125   83.959   1.1899   83.111   2.3172   84.854   2.4459   91.165   1.2621   92.116   1.3182 -0.9509048 1.824983 
1 1 1    4    1   34 o   20.011   1.6062   4.0040   0.4802   4.1491   0.9704   3.8619   0.9506   20.369   2.2570   19.652   2.2858 0.7175446 3.212311 
1 1 1    4    1   35 o  131.718   1.1202  173.493   2.0993  172.054   4.1788  174.946   4.2184  131.169   1.5834  132.267   1.5852 -1.097610 2.240478 
1 1 1    4    1   36 o  121.719   1.0905  148.161   1.8887  148.784   3.7431  147.526   3.8124  121.977   1.5248  121.460   1.5594 0.5166016 2.181012 
1 1 1    4    1   37 o   31.532   1.3269   9.9419   0.6088   10.566   1.2378   9.3380   1.1982   32.505   1.8513   30.558   1.9014 1.947088 2.653759 
1 1 1    4    1   38 o  182.641   1.4136  333.578   3.6713  333.899   7.3278  333.255   7.3575  182.729   1.9942  182.553   2.0042 0.1762085 2.827288 
1 1 1    4    1   39 o   18.302   2.2029   3.4834   0.5927   2.3865   1.2477   4.4759   1.1289   15.448   3.6153   21.156   2.5181 -5.708057 4.405806 
1 1 1    4    1   40 o  100.318   0.9878  100.636   1.4110  100.965   2.8420  100.311   2.8024  100.481   1.4044  100.156   1.3894 0.3257446 1.975509 
1 1 1    4    1   41 o   85.025   0.9337   72.295   1.1313   72.654   2.2478   71.931   2.2776   85.237   1.3085   84.812   1.3322 0.4250946 1.867387 
1 1 1    4    1   42 o  100.948   0.9922  101.929   1.4259   99.381   2.8618  104.461   2.8420   99.690   1.4252  102.206   1.3810 -2.516121 1.984500 
1 1 1    4    1   43 f   50.775   1.1103   25.780   0.8093   25.855   1.6438   25.707   1.5943   50.848   1.5915   50.702   1.5486 0.1462708 2.220560 
1 1 1    4    1   44 o  169.252   1.5435  286.458   3.7182  285.853   7.3872  287.071   7.4862  169.072   2.1707  169.432   2.1950 -0.3598175 3.087060 
1 1 1    4    1   45 o   60.868   1.3035   37.055   1.1388   36.114   2.2776   37.996   2.2776   60.095   1.8660   61.641   1.8206 -1.545528 2.606985 
1 1 1    4    1   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   48 o  138.540   1.4126  191.928   2.7874  192.859   5.6048  191.008   5.5453  138.874   2.0035  138.206   1.9918 0.6683044 2.825134 
1 1 1    4    1   49 o  297.520   2.3715  885.224   10.033  878.700   20.171  891.682   19.963  296.429   3.3831  298.610   3.3242 -2.181702 4.742927 
1 1 1    4    1   50 o   73.022   1.3717   53.351   1.4307   52.720   2.9905   53.928   2.7430   72.609   2.0309   73.436   1.8444 -0.8272018 2.743468 
1 1 1    4    1   51 o   29.776   2.6922   8.8699   1.2055   9.0904   2.3865   8.6448   2.4360   30.150   3.7273   29.402   3.8858 0.7482624 5.384395 
1 1 1    4    1   52 o  108.266   1.3702  117.215   2.1166  117.007   4.2283  117.423   4.2382  108.170   1.9371  108.362   1.9383 -0.1920776 2.740322 
1 1 1    4    1   53 o   55.262   1.6625   30.536   1.3268   30.311   2.6241   30.767   2.6836   55.056   2.3337   55.468   2.3685 -0.4121399 3.325019 
1 1 1    4    1   54 o   58.758   1.6937   34.530   1.4358   33.747   2.8717   35.312   2.8717   58.093   2.4212   59.424   2.3691 -1.331375 3.387427 
1 1 1    4    1   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   57 o   74.632   1.5857   55.778   1.6950   53.324   3.4658   58.127   3.3173   73.024   2.3357   76.241   2.1454 -3.217552 3.171469 
1 1 1    4    1   58 o   0.0000   10.496  -0.7478   1.1016  -0.8120   2.1983  -0.6833   2.2082   0.0000   14.827   0.0000   14.860 0.000000 20.99183 
1 1 1    4    1   59 o  101.469   1.5712  102.942   2.2578  103.183   4.9116  102.737   4.1788  101.579   2.3895  101.359   2.0408 0.2195816 3.142420 
1 1 1    4    1   60 o  161.583   1.7101  260.862   3.9203  265.285   8.3279  256.928   7.4070  162.876   2.5368  160.290   2.2941 2.586182 3.420239 
1 1 1    4    1   61 o   66.054   2.0808   43.697   1.9807   42.105   4.0996   45.185   3.8322   64.888   3.0856   67.220   2.7925 -2.331161 4.161623 
1 1 1    4    1   62 o   44.604   2.8520   19.899   1.8786   21.290   3.8124   18.547   3.7035   46.141   3.9612   43.066   4.1042 3.074810 5.703999 
1 1 1    4    1   63 o   80.270   1.7645   64.570   2.0229   62.039   4.2481   66.871   3.8619   78.765   2.6521   81.775   2.3282 -3.010086 3.529019 
1 1 1    4    1   64 o   75.948   2.0447   57.682   2.2379   57.602   4.4957   57.761   4.4561   75.896   2.9061   76.000   2.8772 -0.1043015 4.089430 
1 1 1    4    1   65 o  152.259   1.7916  231.856   3.8889  234.410   7.7140  229.260   7.8427  153.104   2.4988  151.413   2.5681 1.690948 3.583137 
1 1 1    4    1   66 o  100.119   1.7281  100.158   2.4694   98.470   4.7036  102.024   5.1988   99.232   2.3424  101.007   2.5415 -1.775360 3.456286 
1 1 1    4    1   67 o  117.555   2.1465  137.871   3.5672  134.851   6.4762  141.575   7.9417  116.125   2.7557  118.985   3.2917 -2.859810 4.292982 
1 1 1    4    1   68 o   37.060   4.8686   13.629   2.7669   12.210   5.0502   15.349   6.1197   34.942   6.6027   39.177   7.1566 -4.235123 9.737146 
1 1 1    4    1   69 o   85.200   2.4495   72.592   3.0082   72.674   5.8622   72.505   6.1791   85.249   3.3716   85.150   3.5542 0.9879303E-01 4.898985 
1 1 1    4    1   70 o   35.335   4.3745   12.447   2.3609   13.041   5.1393   11.942   4.3670   36.113   6.5260   34.558   5.8271 1.555340 8.748921 
1 1 1    4    1   71 o   59.833   3.4257   35.780   3.0102   35.253   5.7830   36.352   6.2781   59.374   4.6851   60.292   4.9991 -0.9185257 6.851424 
1 1 1    4    2    0 o  155.278   1.8543  241.114   5.7929  241.114   5.7929  241.114   5.7929  155.278   1.8543  155.278   1.8543 -0.000000 0.000000 
1 1 1    4    2    1 o  262.816   2.4365  690.711   9.1150  695.080   18.300  686.375   18.161  263.644   3.4480  261.988   3.4434 1.655945 4.872926 
1 1 1    4    2    2 o   76.524   0.7226   58.557   0.7872   59.444   1.5844   57.681   1.5646   77.100   1.0207   75.948   1.0231 1.151680 1.445233 
1 1 1    4    2    3 o  156.611   1.3289  245.262   2.9606  246.570   5.9711  243.975   5.8721  157.025   1.8900  156.197   1.8685 0.8283081 2.657703 
1 1 1    4    2    4 o  334.956   2.6160  1122.14   12.425  1126.25   23.835  1117.67   25.954  335.596   3.5326  334.315   3.8594 1.281555 5.232029 
1 1 1    4    2    5 o  182.821   1.4056  334.226   3.6539  337.028   7.3476  331.453   7.2684  183.583   1.9904  182.059   1.9853 1.524734 2.811250 
1 1 1    4    2    6 o  344.653   2.3836  1187.83   11.675  1181.65   23.221  1194.08   23.479  343.752   3.3612  345.555   3.3807 -1.802917 4.767238 
1 1 1    4    2    7 o  317.415   2.1876  1007.48   9.8671  999.558   19.577  1015.52   19.894  316.158   3.0811  318.672   3.1062 -2.514496 4.375126 
1 1 1    4    2    8 o  151.022   1.1896  228.066   2.5547  230.142   5.1493  226.022   5.0700  151.704   1.6877  150.340   1.6768 1.363846 2.379129 
1 1 1    4    2    9 o   80.728   0.8481   65.157   0.9750   64.415   1.9112   65.930   1.9904   80.259   1.1819   81.197   1.2165 -0.9383774 1.696137 
1 1 1    4    2   10 o   53.052   0.6320   28.079   0.4749   27.212   0.8813   29.093   1.0299   52.165   0.8380   53.938   0.9464 -1.773235 1.264059 
1 1 1    4    2   11 o  119.351   0.9089  142.444   1.5422  142.159   3.0598  142.733   3.1094  119.230   1.2763  119.471   1.2943 -0.2406082 1.817749 
1 1 1    4    2   12 o  142.551   1.0542  203.180   2.1361  206.089   4.3274  200.345   4.2184  143.558   1.4993  141.543   1.4824 2.014511 2.108442 
1 1 1    4    2   13 o  107.925   0.9174  116.475   1.4086  117.819   2.8321  115.145   2.8024  108.544   1.2968  107.306   1.2979 1.238655 1.834781 
1 1 1    4    2   14 o  182.528   1.4364  333.162   3.7277  332.790   7.3674  333.543   7.5456  182.425   2.0082  182.632   2.0543 -0.2061615 2.872798 
1 1 1    4    2   15 o  602.312   5.1569  3628.98   43.980  3648.76   83.388  3606.90   93.063  604.050   6.8634  600.575   7.6985 3.474731 10.31374 
1 1 1    4    2   16 o  527.711   3.9117  2784.73   29.345  2801.34   58.999  2768.30   58.385  529.277   5.5445  526.146   5.5194 3.130859 7.823334 
1 1 1    4    2   17 o  139.451   1.1358  194.425   2.2519  196.909   4.5947  192.037   4.4165  140.324   1.6277  138.577   1.5844 1.746857 2.271561 
1 1 1    4    2   18 o  537.022   4.0013  2883.89   30.548  2900.14   61.345  2867.77   60.850  538.529   5.6658  535.515   5.6516 3.013916 8.002676 
1 1 1    4    2   19 o  287.572   2.1936  826.976   8.9691  828.911   17.923  825.039   17.953  287.908   3.0960  287.235   3.1083 0.6731873 4.387164 
1 1 1    4    2   20 o  167.589   1.3450  280.859   3.2059  281.911   6.4267  279.812   6.3970  167.902   1.9030  167.276   1.9013 0.6263275 2.690059 
1 1 1    4    2   21 o  242.920   1.8628  590.055   6.4333  595.392   13.012  584.836   12.725  244.007   2.6519  241.834   2.6167 2.172729 3.725517 
1 1 1    4    2   22 o  390.954   3.0808  1528.28   17.087  1532.85   35.639  1524.06   32.826  391.517   4.5252  390.392   4.1819 1.124573 6.161646 
1 1 1    4    2   23 o  358.037   2.7223  1281.91   13.858  1287.39   27.737  1276.43   27.697  358.802   3.8446  357.272   3.8554 1.530853 5.444696 
1 1 1    4    2   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   26 o  291.544   2.3708  850.018   9.8003  849.102   20.538  850.854   18.745  291.393   3.5030  291.694   3.1957 -0.3005981 4.741635 
1 1 1    4    2   27 o  299.416   2.1494  896.494   9.1473  904.792   18.349  888.246   18.240  300.798   3.0348  298.034   3.0445 2.763184 4.298727 
1 1 1    4    2   28 o  223.127   1.7709  497.833   5.6193  492.912   11.160  502.824   11.318  222.016   2.4993  224.237   2.5097 -2.221222 3.541894 
1 1 1    4    2   29 o  168.193   1.3474  283.010   3.2192  287.546   6.2979  278.267   6.5851  169.572   1.8470  166.814   1.9622 2.758316 2.694745 
1 1 1    4    2   30 o   84.017   0.8050   70.589   0.9630   70.634   1.9211   70.545   1.9310   84.044   1.1352   83.991   1.1417 0.5303192E-01 1.610073 
1 1 1    4    2   31 o  115.172   1.0386  132.489   1.6934  130.078   3.1787  135.237   3.6243  114.052   1.3851  116.291   1.5480 -2.239769 2.077197 
1 1 1    4    2   32 o  203.051   1.5350  412.299   4.4313  411.583   8.8924  413.009   8.8329  202.875   2.1799  203.226   2.1617 -0.3511353 3.069970 
1 1 1    4    2   33 o  135.073   1.1249  182.401   2.1597  180.521   4.2085  184.383   4.4363  134.358   1.5571  135.788   1.6238 -1.429565 2.249774 
1 1 1    4    2   34 o   26.925   1.3714   7.2634   0.5397   6.6346   1.0794   7.8922   1.0794   25.758   2.0163   28.093   1.8595 -2.335350 2.742850 
1 1 1    4    2   35 o  179.311   1.3604  321.526   3.4683  321.620   6.9317  321.432   6.9416  179.338   1.9223  179.285   1.9256 0.5245972E-01 2.720835 
1 1 1    4    2   36 o  202.961   1.5288  411.924   4.4114  413.930   8.8726  409.940   8.7735  203.453   2.1689  202.470   2.1552 0.9831238 3.057610 
1 1 1    4    2   37 o   98.741   0.9596   97.491   1.3490   98.113   2.7331   96.885   2.6637   99.052   1.3701   98.430   1.3439 0.6217728 1.919229 
1 1 1    4    2   38 o  139.454   1.1606  194.475   2.3023  194.899   4.5848  194.048   4.6244  139.606   1.6325  139.301   1.6501 0.3053436 2.321183 
1 1 1    4    2   39 o  133.937   1.1163  179.413   2.1264  181.323   4.2184  177.471   4.2877  134.656   1.5574  133.218   1.5997 1.438004 2.232572 
1 1 1    4    2   40 o  161.888   1.3053  262.078   3.0054  261.562   6.0207  262.592   6.0009  161.729   1.8508  162.047   1.8411 -0.3180695 2.610560 
1 1 1    4    2   41 o  178.977   1.4229  320.330   3.6218  319.650   7.2684  321.006   7.2189  178.788   2.0213  179.167   2.0034 -0.3789978 2.845866 
1 1 1    4    2   42 o  165.557   1.3322  274.054   3.1354  276.099   6.3970  272.088   6.1494  166.162   1.9139  164.951   1.8536 1.211197 2.664352 
1 1 1    4    2   43 o  126.582   1.1270  160.241   2.0300  162.251   4.0501  158.221   4.0699  127.378   1.5800  125.786   1.6075 1.591965 2.253992 
1 1 1    4    2   44 f   27.333   2.0327   7.4923   0.8243   8.1596   1.6339   6.8129   1.6636   28.565   2.7296   26.101   3.0129 2.463535 4.065476 
1 1 1    4    2   45 o  188.199   1.4987  354.195   4.0091  354.486   7.8724  353.892   8.1695  188.278   2.0792  188.120   2.1590 0.1578522 2.997329 
1 1 1    4    2   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   47 o   85.095   1.2363   72.417   1.5022   72.099   3.0598   72.723   2.9509   84.911   1.7831   85.278   1.7130 -0.3665619 2.472568 
1 1 1    4    2   48 o  167.530   1.4117  280.671   3.3640  279.941   6.7930  281.387   6.6643  167.314   2.0179  167.746   1.9748 -0.4315033 2.823406 
1 1 1    4    2   49 o   27.918   2.5909   7.8940   1.0742   6.3078   2.1785   9.4370   2.1191   25.115   4.0160   30.720   3.2746 -5.604290 5.181782 
1 1 1    4    2   50 o   61.817   1.3296   38.246   1.1771   37.382   2.4360   39.055   2.2776   61.140   1.9607   62.494   1.7964 -1.353588 2.659199 
1 1 1    4    2   51 o   60.086   1.4726   36.113   1.2720   36.540   2.4954   35.668   2.5944   60.448   2.0300   59.723   2.1339 0.7251396 2.945257 
1 1 1    4    2   52 o  209.128   1.7293  437.345   5.1365  437.350   10.615  437.340   9.9519  209.129   2.5228  209.127   2.3660 0.2380371E-02 3.458677 
1 1 1    4    2   53 o   31.890   2.7775   10.171   1.3288   10.110   2.7133   10.229   2.6043   31.797   4.0133   31.983   3.8408 -0.1863117 5.555020 
1 1 1    4    2   54 o  106.733   1.5072  114.037   2.2557  112.868   5.0601  114.977   4.0699  106.239   2.3554  107.227   1.8813 -0.9880753 3.014464 
1 1 1    4    2   55 o  205.273   3.2784  422.384   9.5218  433.775   17.715  409.147   20.587  208.273   4.2104  202.274   5.0265 5.998657 6.556874 
1 1 1    4    2   56 f   23.506   3.9187   5.5261   1.4543   5.5057   3.0004   5.5453   2.8222   23.464   5.7010   23.549   5.3781 -0.8425331E-01 7.837470 
1 1 1    4    2   57 o  117.035   1.4413  136.972   2.4063  135.683   4.8027  138.267   4.8225  116.483   2.0436  117.587   2.0330 -1.104172 2.882619 
1 1 1    4    2   58 o   39.708   2.5834   15.762   1.5169   15.408   2.9707   16.131   3.0995   39.253   3.6174   40.163   3.6891 -0.9102287 5.166719 
1 1 1    4    2   59 o   37.152   2.7618   13.774   1.5220   14.388   3.2381   13.230   2.8717   37.932   4.0519   36.373   3.7539 1.559238 5.523551 
1 1 1    4    2   60 o  111.154   1.6081  123.562   2.5500  123.245   5.2582  123.859   4.9512  111.016   2.3435  111.292   2.2026 -0.2761765 3.216117 
1 1 1    4    2   61 o  136.676   1.7378  186.805   3.3890  187.017   6.7336  186.591   6.8228  136.754   2.4402  136.598   2.4750 0.1557617 3.475614 
1 1 1    4    2   62 o   36.389   2.8845   13.246   1.5670   13.616   3.1193   12.873   3.1490   36.900   4.0089   35.879   4.1485 1.020462 5.768979 
1 1 1    4    2   63 o   16.825   5.6003   2.9349   1.6027   3.8322   3.1094   1.9805   3.3074   19.576   6.7708   14.073   8.9224 5.503128 11.20062 
1 1 1    4    2   64 o  157.258   1.8525  247.279   4.1533  245.471   8.1992  249.135   8.4170  156.675   2.5951  157.840   2.6442 -1.164932 3.704910 
1 1 1    4    2   65 o   27.247   5.1760   7.4384   2.2497   8.9023   4.6739   6.0801   4.3373   29.837   7.0092   24.658   7.6181 5.178846 10.35203 
1 1 1    4    2   66 o  109.776   2.0211  120.474   3.1774  122.651   6.4861  118.383   6.2286  110.748   2.8906  108.804   2.8256 1.943932 4.042223 
1 1 1    4    2   67 o   32.482   4.2380   10.586   2.1162   11.219   4.0798   9.9024   4.3967   33.495   5.6188   31.468   6.3460 2.027325 8.476026 
1 1 1    4    2   68 o   39.042   3.9124   15.222   2.3039   15.616   4.9017   14.873   4.3472   39.517   5.7794   38.566   5.2752 0.9511375 7.824881 
1 1 1    4    2   69 o   30.373   4.9127   9.2307   2.3490   9.9519   4.7532   8.5260   4.6442   31.547   6.8005   29.199   7.0915 2.347393 9.825308 
1 1 1    4    2   70 o   88.694   3.1375   78.874   3.7846   79.675   6.2880   77.665   9.5063   89.261   3.4554   88.127   5.2378 1.133217 6.274932 
1 1 1    4    2   71 o   36.978   5.5510   13.528   2.9641   13.071   4.7433   14.289   7.9021   36.154   6.0531   37.801   9.3066 -1.646938 11.10192 
1 1 1    4    3    0 o  448.951   5.7465  2015.56   51.928  2015.56   51.928  2015.56   51.928  448.951   5.7465  448.951   5.7465 -0.000000 0.000000 
1 1 1    4    3    1 o  145.916   0.9720  212.913   2.0151  212.139   4.0105  213.694   4.0501  145.650   1.3703  146.183   1.3788 -0.5327301 1.943905 
1 1 1    4    3    2 o  324.962   2.3368  1055.73   10.765  1049.51   20.627  1062.52   22.518  323.961   3.1680  325.963   3.4360 -2.002045 4.673578 
1 1 1    4    3    3 o  283.456   2.0485  803.831   8.2486  831.614   16.428  775.814   16.567  288.377   2.8344  278.534   2.9582 9.842804 4.096950 
1 1 1    4    3    4 o   26.669   0.3898   7.1043   0.1484   7.5852   0.3070   6.6544   0.2872   27.541   0.5518   25.796   0.5507 1.745163 0.7795895 
1 1 1    4    3    5 o  175.058   1.1744  306.455   2.9212  305.994   5.8424  306.915   5.8424  174.927   1.6621  175.190   1.6596 -0.2630310 2.348766 
1 1 1    4    3    6 o  163.357   1.0931  266.721   2.5357  260.305   4.9413  273.485   5.2087  161.340   1.5241  165.374   1.5674 -4.034149 2.186252 
1 1 1    4    3    7 o  291.962   2.0274  852.411   8.4119  854.380   16.893  850.458   16.755  292.298   2.8756  291.626   2.8587 0.6715393 4.054768 
1 1 1    4    3    8 o  247.459   1.7365  612.345   6.1071  608.602   12.150  616.128   12.279  246.699   2.4504  248.219   2.4612 -1.520615 3.473044 
1 1 1    4    3    9 o  255.214   1.8031  651.338   6.5404  650.539   13.032  652.143   13.131  255.057   2.5420  255.371   2.5581 -0.3143005 3.606297 
1 1 1    4    3   10 o  302.533   2.2718  915.247   9.7705  913.180   19.379  917.349   19.706  302.189   3.1896  302.878   3.2358 -0.6890259 4.543573 
1 1 1    4    3   11 o  150.681   1.2564  226.787   2.6808  231.697   5.7137  222.448   5.0502  152.216   1.8654  149.147   1.6835 3.069016 2.512776 
1 1 1    4    3   12 o  368.448   2.7614  1357.52   14.465  1362.23   29.034  1352.85   28.826  369.085   3.9125  367.811   3.8979 1.273926 5.522805 
1 1 1    4    3   13 o  343.188   2.5800  1177.77   12.588  1183.88   25.261  1171.69   25.093  344.076   3.6515  342.300   3.6459 1.775970 5.160020 
1 1 1    4    3   14 o  339.940   2.6769  1153.72   12.869  1185.77   27.638  1125.79   24.083  344.351   3.9899  335.529   3.5698 8.821960 5.353736 
1 1 1    4    3   15 o  357.565   2.6789  1278.50   13.618  1288.10   27.360  1268.98   27.113  358.902   3.7916  356.228   3.7854 2.673859 5.357801 
1 1 1    4    3   16 o  616.685   4.5448  3802.99   39.842  3800.03   79.447  3805.97   79.922  616.444   6.4106  616.925   6.4438 -0.4817505 9.089506 
1 1 1    4    3   17 o  397.039   3.2357  1576.41   18.272  1577.73   36.332  1575.07   36.758  397.207   4.5474  396.871   4.6042 0.3354492 6.471306 
1 1 1    4    3   18 o  345.555   2.8582  1194.08   14.049  1204.19   28.153  1184.01   28.044  347.015   4.0330  344.095   4.0511 2.920074 5.716331 
1 1 1    4    3   19 o  399.004   3.2801  1592.03   18.616  1593.24   37.411  1590.84   37.055  399.154   4.6591  398.853   4.6184 0.3003235 6.560287 
1 1 1    4    3   20 o  228.364   2.0685  521.613   6.7055  518.826   13.972  524.184   12.893  227.778   3.0467  228.951   2.7986 -1.172958 4.136952 
1 1 1    4    3   21 o  377.436   3.3107  1423.10   17.666  1446.77   38.025  1402.57   32.995  380.364   4.9661  374.509   4.3795 5.855865 6.621331 
1 1 1    4    3   22 o  152.898   1.4320  233.780   3.1168  236.410   6.2484  231.162   6.2187  153.756   2.0187  152.040   2.0315 1.716263 2.863930 
1 1 1    4    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   25 o   69.587   1.2020   47.680   1.1778   56.166   2.7331   41.253   2.0696   74.944   1.8017   64.229   1.5914 10.71545 2.403919 
1 1 1    4    3   26 o  270.004   2.2763  729.012   8.7437  735.679   17.547  722.390   17.428  271.234   3.2156  268.773   3.2229 2.460907 4.552688 
1 1 1    4    3   27 o   20.302   1.8812   4.1179   0.5733   4.7532   1.1982   3.5352   1.0992   21.802   2.5936   18.802   2.7255 2.999712 3.762337 
1 1 1    4    3   28 o  141.478   1.4325  200.168   2.8865  201.762   5.7533  198.563   5.7929  142.043   2.0110  140.912   2.0407 1.130386 2.865052 
1 1 1    4    3   29 o  298.300   2.2897  889.825   9.7117  888.176   19.359  891.484   19.488  298.023   3.2304  298.577   3.2458 -0.5543823 4.579416 
1 1 1    4    3   30 o  141.406   1.2353  199.951   2.4853  198.900   4.9314  201.019   5.0106  141.032   1.7376  141.781   1.7561 -0.7492981 2.470505 
1 1 1    4    3   31 o  266.398   2.1674  709.528   8.1909  706.081   15.695  713.290   17.131  265.722   2.9371  267.075   3.1882 -1.353027 4.334846 
1 1 1    4    3   32 o  478.074   3.6112  2285.55   24.545  2286.32   48.987  2284.77   49.195  478.154   5.0954  477.993   5.1186 0.1615601 7.222397 
1 1 1    4    3   33 o  122.039   1.0777  148.926   1.8714  146.853   3.7134  151.031   3.7728  121.183   1.5226  122.895   1.5255 -1.712082 2.155328 
1 1 1    4    3   34 o   45.648   0.9117   20.845   0.5965   20.419   1.2081   21.260   1.1784   45.187   1.3176   46.109   1.2606 -0.9219513 1.823473 
1 1 1    4    3   35 o  244.114   1.9467  595.915   6.7583  596.570   13.556  595.263   13.477  244.248   2.7595  243.980   2.7465 0.2677307 3.893357 
1 1 1    4    3   36 o  147.242   1.2903  216.798   2.7031  216.259   5.3572  217.348   5.4562  147.057   1.8103  147.427   1.8390 -0.3698883 2.580549 
1 1 1    4    3   37 o  243.533   1.9093  593.081   6.6122  593.926   13.279  592.243   13.170  243.706   2.7094  243.360   2.6910 0.3456268 3.818667 
1 1 1    4    3   38 f  215.833   1.7275  465.837   5.3027  465.314   10.576  466.364   10.635  215.711   2.4376  215.954   2.4485 -0.2431641 3.454991 
1 1 1    4    3   39 o   96.489   1.0910   93.122   1.5001   91.637   3.0301   94.578   2.9707   95.727   1.5698   97.251   1.5155 -1.524010 2.182016 
1 1 1    4    3   40 o  151.364   1.3847  229.117   2.9829  229.746   5.9216  228.478   6.0108  151.574   1.9410  151.155   1.9754 0.4186859 2.769370 
1 1 1    4    3   41 o  113.053   1.1454  127.809   1.8443  128.147   3.7035  127.474   3.6738  113.202   1.6241  112.904   1.6154 0.2978058 2.290706 
1 1 1    4    3   42 f   45.066   1.2498   20.310   0.8117   20.290   1.6537   20.330   1.5943   45.044   1.7997   45.088   1.7346 -0.4394531E-01 2.499532 
1 1 1    4    3   43 o  177.656   1.5278  315.602   3.8616  313.639   7.6546  317.600   7.7932  177.098   2.1481  178.213   2.1732 -1.114777 3.055674 
1 1 1    4    3   44 o   60.726   1.2586   36.877   1.0967   36.570   2.1983   37.184   2.1884   60.473   1.7911   60.978   1.7688 -0.5055122 2.517264 
1 1 1    4    3   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   47 o   66.687   1.3410   44.481   1.2747   44.333   2.7232   44.610   2.3964   66.583   2.0145   66.791   1.7705 -0.2078857 2.681910 
1 1 1    4    3   48 o  115.828   1.3655  134.118   2.2460  134.980   4.7532  133.346   4.2580  116.181   2.0279  115.475   1.8292 0.7053146 2.730995 
1 1 1    4    3   49 o  210.576   1.8931  443.355   5.6587  445.064   11.823  441.786   10.853  210.965   2.7839  210.187   2.5661 0.7782745 3.786123 
1 1 1    4    3   50 o   74.985   1.3254   56.137   1.4203   58.781   2.9806   53.730   2.7133   76.669   1.9198   73.301   1.8280 3.367500 2.650871 
1 1 1    4    3   51 o  256.361   2.1066  657.214   7.6818  655.500   15.378  658.926   15.349  256.027   2.9859  256.695   2.9725 -0.6682434 4.213190 
1 1 1    4    3   52 o  172.023   1.5935  295.920   3.9005  295.805   7.9318  296.032   7.6744  171.990   2.2906  172.056   2.2159 -0.6620789E-01 3.187066 
1 1 1    4    3   53 o  264.094   2.2625  697.457   8.5012  696.396   17.022  698.516   16.983  263.893   3.2057  264.294   3.1935 -0.4012146 4.524974 
1 1 1    4    3   54 o  197.715   2.0665  391.154   5.8038  385.263   12.081  396.601   11.170  196.281   3.0537  199.148   2.7849 -2.867325 4.132918 
1 1 1    4    3   55 o  186.800   5.4371  338.459   13.713  301.439   21.973  399.918   36.480  173.620   6.2167  199.980   8.9220 -26.35962 10.87428 
1 1 1    4    3   56 o   16.170   4.7262   2.6653   1.2847   1.9805   2.5944   3.3371   2.5449   14.073   7.3161   18.268   5.9851 -4.194803 9.452351 
1 1 1    4    3   57 o   85.762   1.5180   73.536   1.8637   71.248   3.6738   75.892   3.7827   84.408   2.1488   87.116   2.1447 -2.707626 3.035985 
1 1 1    4    3   58 o   54.536   2.1059   29.742   1.6685   29.767   3.3272   29.717   3.3470   54.559   2.9684   54.513   2.9880 0.4539490E-01 4.211869 
1 1 1    4    3   59 o  107.803   1.5989  116.214   2.4632  116.007   4.9017  116.423   4.9512  107.706   2.2519  107.899   2.2705 -0.1929016 3.197860 
1 1 1    4    3   60 o   78.038   1.6968   60.894   1.9006   61.217   3.8718   60.583   3.7332   78.241   2.4364   77.835   2.3623 0.4060593 3.393579 
1 1 1    4    3   61 o   70.389   1.7675   49.551   1.7883   49.393   3.6837   49.700   3.4757   70.280   2.5736   70.498   2.4235 -0.2180557 3.535053 
1 1 1    4    3   62 o   20.856   5.1842   4.3657   1.7886   3.5847   3.4856   5.1889   3.6738   18.933   7.6568   22.779   6.9911 -3.845844 10.36838 
1 1 1    4    3   63 o   45.599   2.7121   20.863   1.8146   23.221   3.6243   18.498   3.6342   48.188   3.6242   43.009   4.0356 5.179375 5.424122 
1 1 1    4    3   64 o  117.680   1.7476  138.421   2.9350  140.624   6.0801  136.366   5.6741  118.585   2.5365  116.776   2.4047 1.809151 3.495185 
1 1 1    4    3   65 o  109.026   1.7144  118.923   2.6707  121.720   5.2681  116.046   5.4166  110.327   2.3622  107.725   2.4854 2.602173 3.428895 
1 1 1    4    3   66 o   4.6141   12.288  -1.3759   2.1240  -3.6243   4.2679   0.8516   4.2283   0.0000   20.659   9.2283   13.310 -9.228254 24.57563 
1 1 1    4    3   67 o   57.045   2.7425   32.572   2.2838   31.539   4.6739   33.559   4.4660   56.160   4.0176   57.930   3.7343 -1.770607 5.485038 
1 1 1    4    3   68 o   39.347   3.7974   15.574   2.2420   17.389   4.3967   13.685   4.5749   41.700   4.9750   36.993   5.7384 4.706261 7.594721 
1 1 1    4    3   69 f   82.535   2.3096   68.145   2.7476   69.663   5.4364   66.594   5.5552   83.465   3.1955   81.605   3.3356 1.859673 4.619263 
1 1 1    4    3   70 o   22.428   5.5188   5.0310   2.0546   5.0898   4.0699   4.9710   4.1491   22.561   7.7044   22.296   7.9038 0.2649097 11.03752 
1 1 1    4    3   71 o   56.714   5.2238   33.037   3.9842   35.401   6.3672   29.083   10.645   59.499   5.1296   53.929   9.1015 5.569828 10.44751 
1 1 1    4    4    0 f   14.386   0.7055   2.0696   0.2080   2.0696   0.2080   2.0696   0.2080   14.386   0.7055   14.386   0.7055 -0.000000 0.000000 
1 1 1    4    4    1 f  297.789   1.9345  886.780   8.1843  886.731   16.369  886.830   16.369  297.780   2.7359  297.797   2.7357 -0.1663208E-01 3.869013 
1 1 1    4    4    2 o  539.460   4.8448  2910.16   37.196  2913.57   74.545  2906.76   74.238  539.775   6.8616  539.144   6.8414 0.6314697 9.689516 
1 1 1    4    4    3 o  118.208   0.8882  139.707   1.4925  141.773   3.0301  137.703   2.9410  119.068   1.2657  117.347   1.2465 1.721504 1.776457 
1 1 1    4    4    4 o  462.324   3.4261  2137.40   22.518  2123.80   44.848  2151.12   45.224  460.847   4.8404  463.802   4.8500 -2.954681 6.852176 
1 1 1    4    4    5 o  250.139   1.7666  625.693   6.2806  625.990   12.556  625.396   12.566  250.198   2.4968  250.079   2.4999 0.1187592 3.533231 
1 1 1    4    4    6 o   23.210   0.6497   5.3194   0.2150   6.4663   0.4852   4.4066   0.3862   25.429   0.9368   20.992   0.9006 4.437031 1.299465 
1 1 1    4    4    7 o  431.800   2.9637  1864.50   18.186  1857.34   36.263  1871.69   36.480  430.969   4.1868  432.631   4.1958 -1.661469 5.927352 
1 1 1    4    4    8 o   78.846   0.6577   62.164   0.7377   63.336   1.4854   61.009   1.4656   79.584   0.9278   78.108   0.9326 1.475708 1.315498 
1 1 1    4    4    9 o  341.988   2.3762  1169.54   11.548  1175.11   23.211  1164.03   22.983  342.799   3.3690  341.178   3.3518 1.620056 4.752325 
1 1 1    4    4   10 o  177.325   1.6894  305.973   4.1361  378.965   10.170  255.938   6.9713  194.670   2.5948  159.980   2.1642 34.68976 3.378808 
1 1 1    4    4   11 o  277.230   2.0803  768.566   8.1992  767.852   16.418  769.278   16.379  277.102   2.9468  277.359   2.9370 -0.2571716 4.160527 
1 1 1    4    4   12 o  424.943   3.1582  1805.77   19.079  1811.20   38.174  1800.35   38.144  425.582   4.4615  424.305   4.4713 1.277008 6.316472 
1 1 1    4    4   13 o  508.938   3.7488  2590.15   27.122  2582.15   54.018  2598.21   54.473  508.149   5.2876  509.727   5.3156 -1.577942 7.497676 
1 1 1    4    4   14 o  405.083   3.0130  1640.90   17.351  1633.45   34.589  1648.40   34.817  404.160   4.2567  406.005   4.2653 -1.845642 6.026001 
1 1 1    4    4   15 o  424.457   3.1757  1801.63   19.164  1799.48   38.273  1803.78   38.382  424.203   4.4874  424.710   4.4948 -0.5062561 6.351378 
1 1 1    4    4   16 o  643.684   4.7424  4143.29   43.395  4150.44   86.785  4136.15   86.795  644.239   6.7006  643.129   6.7128 1.110718 9.484708 
1 1 1    4    4   17 f  221.664   2.1354  489.829   6.7197  529.937   14.289  454.223   12.685  230.204   3.0830  213.125   2.9555 17.07848 4.270749 
1 1 1    4    4   18 o  375.699   2.8032  1411.50   14.972  1418.44   29.984  1404.58   29.905  376.622   3.9599  374.777   3.9687 1.845001 5.606388 
1 1 1    4    4   19 o  315.626   2.9269  996.196   13.150  997.261   26.311  995.132   26.291  315.794   4.1387  315.457   4.1399 0.3372498 5.853866 
1 1 1    4    4   20 o  170.521   1.5221  290.777   3.6932  291.002   7.3080  290.546   7.4664  170.588   2.1287  170.454   2.1763 0.1335602 3.044263 
1 1 1    4    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   24 o  251.053   2.1259  630.175   7.5899  636.150   15.477  624.426   14.893  252.220   3.0498  249.885   2.9625 2.335068 4.251756 
1 1 1    4    4   25 o  269.788   2.5402  727.851   9.7562  735.422   19.577  720.331   19.448  271.187   3.5858  268.390   3.5990 2.796906 5.080449 
1 1 1    4    4   26 o  134.219   1.2580  180.118   2.4032  182.521   4.8819  177.788   4.7333  135.100   1.7948  133.337   1.7633 1.763290 2.516081 
1 1 1    4    4   27 o   88.158   1.0524   77.683   1.3183   78.397   2.7826   77.041   2.5053   88.542   1.5576   87.773   1.4157 0.7694397 2.104877 
1 1 1    4    4   28 o  169.234   1.5377  286.343   3.7014  289.071   7.5852  283.743   7.2288  170.021   2.2162  168.447   2.1322 1.574005 3.075391 
1 1 1    4    4   29 o  184.832   1.6565  341.621   4.3562  341.138   8.5953  342.118   8.8329  184.699   2.3124  184.964   2.3725 -0.2651978 3.312988 
1 1 1    4    4   30 o  220.647   1.9294  486.854   6.0578  484.733   12.130  488.971   12.101  220.166   2.7378  221.127   2.7194 -0.9604034 3.858876 
1 1 1    4    4   31 o   47.484   1.0310   22.528   0.7022   23.251   1.4557   21.855   1.3566   48.219   1.4865   46.749   1.4291 1.470222 2.062062 
1 1 1    4    4   32 o  111.763   1.1414  124.907   1.8170  127.157   3.6540  122.681   3.6144  112.764   1.6087  110.761   1.6198 2.002403 2.282894 
1 1 1    4    4   33 o  365.214   2.7851  1333.81   14.462  1332.58   28.766  1335.05   29.083  365.045   3.9191  365.384   3.9584 -0.3389282 5.570297 
1 1 1    4    4   34 o   69.764   0.9353   48.667   0.9291   48.581   1.7824   48.759   1.9409   69.700   1.2671   69.828   1.3762 -0.1277466 1.870697 
1 1 1    4    4   35 o  121.967   1.1137  148.762   1.9334  147.417   3.8619  150.111   3.8718  121.415   1.5801  122.520   1.5700 -1.104172 2.227490 
1 1 1    4    4   36 f  122.125   1.1661  149.144   2.0275  149.675   4.0600  148.615   4.0501  122.342   1.6482  121.908   1.6500 0.4337921 2.332137 
1 1 1    4    4   37 o  214.774   1.7271  461.265   5.2751  459.719   10.457  462.838   10.645  214.411   2.4248  215.137   2.4600 -0.7261810 3.454152 
1 1 1    4    4   38 o   61.629   1.0026   37.984   0.8838   37.233   1.7626   38.738   1.7725   61.019   1.4276   62.240   1.4080 -1.221142 2.005155 
1 1 1    4    4   39 o  141.396   1.2757  199.924   2.5671  198.791   5.1096  201.068   5.1592  140.993   1.8005  141.799   1.8077 -0.8053894 2.551375 
1 1 1    4    4   40 o  133.782   1.2701  178.940   2.4093  179.649   5.0898  178.303   4.5749  134.033   1.8855  133.530   1.7022 0.5033264 2.540175 
1 1 1    4    4   41 o  138.611   1.3376  191.930   2.6241  195.226   5.6345  189.057   4.9116  139.723   2.0020  137.498   1.7746 2.225372 2.675267 
1 1 1    4    4   42 o   63.343   1.1740   40.108   1.0617   40.451   2.2379   39.798   2.0201   63.601   1.7357   63.085   1.5813 0.5158844 2.347961 
1 1 1    4    4   43 o  140.088   1.4158  196.259   2.8019  196.068   6.0504  196.424   5.2186  140.024   2.1441  140.151   1.8496 -0.1272430 2.831580 
1 1 1    4    4   44 o  221.710   2.1930  491.351   6.8587  494.071   14.933  489.040   12.685  222.277   3.3341  221.143   2.8497 1.134460 4.385963 
1 1 1    4    4   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   46 o   98.065   1.2210   96.138   1.7070   94.875   3.3272   97.469   3.5055   97.404   1.6932   98.727   1.7597 -1.322815 2.442007 
1 1 1    4    4   47 o   97.863   1.1761   95.776   1.6410   96.142   3.2381   95.400   3.3272   98.052   1.6375   97.673   1.6886 0.3794479 2.352238 
1 1 1    4    4   48 o   94.687   1.1801   89.624   1.5935   91.607   3.2579   87.725   3.1193   95.712   1.6871   93.662   1.6506 2.049774 2.360242 
1 1 1    4    4   49 o   96.581   1.2376   93.270   1.7054   92.439   3.3668   94.122   3.4559   96.145   1.7352   97.017   1.7651 -0.8715057 2.475171 
1 1 1    4    4   50 o  191.459   1.6395  366.553   4.4658  370.865   8.9815  362.289   8.8825  192.579   2.3180  190.339   2.3192 2.239517 3.278959 
1 1 1    4    4   51 o   91.409   1.4547   83.544   1.9000   84.032   3.9015   83.081   3.7035   91.669   2.1039   91.149   2.0094 0.5199890 2.909338 
1 1 1    4    4   52 o   78.076   1.4465   60.957   1.6134   60.920   3.0896   60.999   3.3767   78.051   1.9547   78.102   2.1326 -0.5073547E-01 2.892921 
1 1 1    4    4   53 o  256.247   2.1555  656.621   7.8574  658.401   15.784  654.856   15.646  256.593   3.0576  255.902   3.0390 0.6917267 4.310899 
1 1 1    4    4   54 o  187.148   2.8103  349.800   7.4651  343.871   13.903  356.675   16.121  185.438   3.7116  188.858   4.2209 -3.420776 5.620624 
1 1 1    4    4   55 o   55.347   2.0815   30.548   1.6591   31.767   3.6243   29.519   3.0598   56.362   3.1284   54.331   2.7465 2.030689 4.162905 
1 1 1    4    4   56 o  177.576   1.6629  315.310   4.2033  321.046   8.4765  309.668   8.3378  179.178   2.3500  175.974   2.3533 3.203659 3.325726 
1 1 1    4    4   57 o   88.203   1.5218   77.805   1.9206   77.348   3.9015   78.249   3.7827   87.948   2.1908   88.458   2.1129 -0.5108185 3.043692 
1 1 1    4    4   58 o  139.381   1.6195  194.266   3.2178  193.939   6.3573  194.602   6.5158  139.262   2.2641  139.500   2.3162 -0.2379913 3.238963 
1 1 1    4    4   59 o   73.247   1.6774   53.666   1.7649   52.611   3.5649   54.701   3.4955   72.534   2.4171   73.960   2.3265 -1.426277 3.354878 
1 1 1    4    4   60 o   82.379   1.6197   67.910   1.9099   69.376   3.7233   66.366   3.9214   83.292   2.2059   81.465   2.3722 1.827126 3.239338 
1 1 1    4    4   61 o   17.181   5.1669   3.1948   1.4170   5.1592   2.9311   1.3566   2.7430   22.714   5.7296   11.647   8.6000 11.06632 10.33387 
1 1 1    4    4   62 o   97.814   1.6161   95.691   2.2579   96.133   4.3769   95.222   4.6640   98.047   2.2072   97.582   2.3612 0.4656906 3.232198 
1 1 1    4    4   63 o  166.748   1.9166  278.042   4.5523  277.763   8.8825  278.337   9.3380  166.662   2.6438  166.834   2.7755 -0.1722260 3.833175 
1 1 1    4    4   64 o   90.730   1.8113   82.306   2.3564   79.794   4.6541   84.883   4.7730   89.327   2.5682   92.132   2.5549 -2.804947 3.622546 
1 1 1    4    4   65 o   86.259   1.9527   74.682   2.4053   79.516   4.6343   69.465   5.0007   89.172   2.5617   83.346   2.9478 5.826035 3.905418 
1 1 1    4    4   66 o   79.778   1.9670   63.799   2.2380   65.732   4.1986   61.593   4.7928   81.075   2.5493   78.481   2.9963 2.594193 3.933983 
1 1 1    4    4   67 o   44.057   3.3260   19.424   2.1802   19.953   4.2778   18.874   4.4462   44.669   4.5560   43.444   4.8468 1.224968 6.651940 
1 1 1    4    4   68 o   27.970   4.8291   7.8125   2.1406   8.2190   4.4561   7.4367   4.1194   28.669   6.9333   27.270   6.7239 1.398466 9.658257 
1 1 1    4    4   69 o   53.086   3.0590   28.056   2.3758   30.212   5.1691   26.222   4.3967   54.966   4.5165   51.207   4.1267 3.758663 6.117921 
1 1 1    4    4   70 o   76.154   2.5017   58.061   2.7527   61.236   5.4661   54.840   5.5453   78.254   3.4179   74.054   3.6540 4.200035 5.003383 
1 1 1    4    5    0 f  458.569   4.4302  2102.85   40.828  2102.85   40.828  2102.85   40.828  458.569   4.4302  458.569   4.4302 -0.000000 0.000000 
1 1 1    4    5    1 o  200.109   1.3261  400.415   3.7701  403.771   7.6050  397.116   7.4763  200.940   1.8835  199.278   1.8671 1.662704 2.652130 
1 1 1    4    5    2 o  340.802   2.2803  1161.74   11.030  1172.50   21.548  1150.46   22.597  342.418   3.1321  339.185   3.3149 3.233948 4.560541 
1 1 1    4    5    3 o  470.757   3.3661  2216.07   22.470  2214.85   43.214  2217.39   46.809  470.622   4.5690  470.891   4.9443 -0.2692566 6.732117 
1 1 1    4    5    4 o  412.222   2.6425  1699.26   15.475  1703.66   31.054  1694.89   30.846  412.754   3.7448  411.690   3.7294 1.064178 5.285057 
1 1 1    4    5    5 o   95.642   0.6847   91.469   0.9307   91.053   1.8418   91.894   1.8815   95.421   0.9603   95.862   0.9764 -0.4400253 1.369464 
1 1 1    4    5    6 o  443.711   3.1607  1969.08   19.895  1976.83   38.471  1960.79   41.204  444.615   4.3055  442.807   4.6284 1.807678 6.321310 
1 1 1    4    5    7 o  313.494   2.1832  982.784   9.7266  980.269   19.458  985.299   19.448  313.092   3.0922  313.895   3.0828 -0.8023071 4.366335 
1 1 1    4    5    8 o   82.113   0.9707   66.601   1.1242   80.031   2.5350   55.899   2.0201   89.460   1.4058   74.766   1.3390 14.69449 1.941409 
1 1 1    4    5    9 o  358.292   2.4728  1283.73   12.591  1285.74   25.231  1281.73   25.132  358.572   3.5012  358.012   3.4929 0.5596619 4.945617 
1 1 1    4    5   10 o  267.676   1.8644  716.481   7.0923  722.826   14.269  710.210   14.101  268.854   2.6408  266.498   2.6326 2.356537 3.728849 
1 1 1    4    5   11 o  116.076   1.3076  134.714   2.1631  136.485   4.3967  132.999   4.2580  116.827   1.8668  115.325   1.8316 1.501450 2.615242 
1 1 1    4    5   12 o  172.133   1.2475  296.288   3.0522  297.637   6.1593  294.963   6.0504  172.521   1.7759  171.745   1.7525 0.7766266 2.495039 
1 1 1    4    5   13 o  185.347   1.3418  343.507   3.5348  347.337   7.1396  339.751   7.0010  186.370   1.9057  184.324   1.8894 2.046234 2.683586 
1 1 1    4    5   14 o  246.810   1.8814  609.117   6.6020  616.039   13.309  602.304   13.101  248.201   2.6667  245.419   2.6547 2.782440 3.762850 
1 1 1    4    5   15 f  167.156   1.7703  280.068   4.2012  296.626   8.2091  262.711   8.6052  172.229   2.3669  162.084   2.6332 10.14493 3.540612 
1 1 1    4    5   16 o  410.628   4.0492  1683.68   23.440  1715.97   51.393  1656.60   43.095  414.242   6.1575  407.014   5.2601 7.228546 8.098388 
1 1 1    4    5   17 f  440.146   4.5907  1937.11   28.783  1958.32   58.216  1916.36   56.929  442.529   6.5295  437.763   6.4547 4.766205 9.181350 
1 1 1    4    5   18 o  249.376   1.9269  621.889   6.8326  620.604   13.695  623.168   13.636  249.119   2.7337  249.633   2.7163 -0.5142212 3.853780 
1 1 1    4    5   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   22 o  258.099   1.9651  666.125   7.2109  669.551   14.547  662.758   14.299  258.757   2.7958  257.441   2.7623 1.316010 3.930243 
1 1 1    4    5   23 o  163.486   1.6331  267.272   3.8025  269.563   7.6348  264.998   7.5753  164.184   2.3088  162.788   2.3104 1.396133 3.266260 
1 1 1    4    5   24 o  277.299   2.2222  769.252   8.7400  761.762   18.201  776.170   16.814  276.000   3.2777  278.598   3.0015 -2.597900 4.444384 
1 1 1    4    5   25 o  141.448   1.6733  199.547   3.3651  188.086   6.3573  212.436   7.1495  137.145   2.2985  145.752   2.4323 -8.607391 3.346544 
1 1 1    4    5   26 o  120.250   1.1857  144.620   2.0300  147.912   4.0600  141.327   4.0600  121.619   1.6578  118.881   1.6955 2.738083 2.371313 
1 1 1    4    5   27 o  244.284   2.1990  596.553   7.6082  593.362   14.368  600.145   16.171  243.590   2.9317  244.979   3.2785 -1.388367 4.398070 
1 1 1    4    5   28 o  159.001   1.4179  252.815   3.2083  252.412   6.4465  253.214   6.3871  158.875   2.0160  159.127   1.9944 -0.2522430 2.835822 
1 1 1    4    5   29 o  171.288   1.5578  293.406   3.7975  295.260   7.5654  291.537   7.6249  171.831   2.1875  170.745   2.2184 1.086853 3.115521 
1 1 1    4    5   30 o   84.665   1.0667   71.556   1.2804   69.812   2.3865   73.575   2.7628   83.554   1.4161   85.776   1.5956 -2.222252 2.133396 
1 1 1    4    5   31 o  100.058   1.0627  100.108   1.5149  101.173   3.0598   99.064   3.0004  100.585   1.5097   99.531   1.4960 1.053993 2.125402 
1 1 1    4    5   32 f  162.118   1.5029  262.826   3.4683  261.116   6.9416  264.533   6.9317  161.591   2.1338  162.645   2.1171 -1.053665 3.005897 
1 1 1    4    5   33 o   52.501   1.0877   27.563   0.8194   27.519   1.6438   27.608   1.6339   52.458   1.5440   52.543   1.5325 -0.8487701E-01 2.175434 
1 1 1    4    5   34 o  141.471   1.4225  199.998   2.8563  203.079   6.0306  197.226   5.4265  142.506   2.1004  140.437   1.9189 2.068375 2.844988 
1 1 1    4    5   35 o   73.648   1.1261   54.168   1.1839   56.840   2.4657   51.700   2.2776   75.392   1.6179   71.903   1.5667 3.489151 2.252134 
1 1 1    4    5   36 o  128.502   1.3401  165.117   2.4456  165.360   5.1294  164.895   4.6739  128.592   1.9792  128.411   1.8072 0.1811066 2.680163 
1 1 1    4    5   37 o   93.910   1.0540   88.060   1.4077   91.498   2.9608   84.943   2.6836   95.655   1.5353   92.164   1.4445 3.490273 2.108063 
1 1 1    4    5   38 o  263.144   2.0977  692.446   7.8499  692.485   15.616  692.406   15.784  263.151   2.9506  263.136   2.9824 0.1507568E-01 4.195312 
1 1 1    4    5   39 o   95.250   1.0866   90.731   1.4755   89.439   2.9509   92.023   2.9509   94.572   1.5475   95.929   1.5259 -1.356705 2.173293 
1 1 1    4    5   40 o  111.001   1.1538  123.171   1.8233  125.147   3.7431  121.295   3.5550  111.869   1.6607  110.134   1.6023 1.735130 2.307614 
1 1 1    4    5   41 o   91.615   1.1896   84.055   1.5505   81.051   3.2084   86.864   3.0004   90.028   1.7646   93.201   1.5960 -3.172371 2.379270 
1 1 1    4    5   42 o   88.845   1.1346   78.919   1.4376   78.130   2.8123   79.744   2.9410   88.391   1.5768   89.300   1.6318 -0.9083710 2.269127 
1 1 1    4    5   43 o   0.0000   13.332 -12.6733   1.7771 -13.5267   3.6045 -11.8433   3.5055   0.0000   18.985   0.0000   18.723 0.000000 26.66445 
1 1 1    4    5   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   45 o   37.424   2.0117   14.015   1.1033   13.725   2.2677   14.289   2.1488   37.047   2.9436   37.801   2.7428 -0.7541122 4.023360 
1 1 1    4    5   46 o  150.668   1.4196  227.011   3.0449  227.627   6.0603  226.389   6.1197  150.873   1.9952  150.462   2.0201 0.4107819 2.839284 
1 1 1    4    5   47 f   94.455   1.3140   89.193   1.7719   87.537   3.4757   90.914   3.6144   93.561   1.8394   95.349   1.8769 -1.787468 2.627926 
1 1 1    4    5   48 o   70.606   1.2488   49.843   1.2622   49.195   2.4855   50.512   2.5647   70.139   1.7500   71.072   1.7820 -0.9326630 2.497589 
1 1 1    4    5   49 o  150.937   1.6983  227.823   3.6539  227.052   7.3377  228.587   7.2783  150.682   2.4155  151.191   2.3881 -0.5084381 3.396694 
1 1 1    4    5   50 o  175.901   1.5999  309.388   4.0052  304.548   7.9417  314.312   8.0804  174.513   2.2608  177.288   2.2644 -2.775360 3.199775 
1 1 1    4    5   51 o   59.336   1.5164   35.224   1.2945   36.055   2.5548   34.371   2.6241   60.046   2.0910   58.627   2.1968 1.418533 3.032877 
1 1 1    4    5   52 o  117.766   1.4429  138.680   2.4229  138.247   4.7631  139.129   4.9314  117.579   2.0083  117.953   2.0722 -0.3741837 2.885725 
1 1 1    4    5   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   55 o  104.156   1.3458  108.490   2.0002  108.996   3.9709  107.976   4.0303  104.401   1.8847  103.911   1.9215 0.4896164 2.691546 
1 1 1    4    5   56 o   68.527   1.4781   46.923   1.4486   47.650   3.0697   46.274   2.7430   69.029   2.1888   68.025   1.9871 1.004303 2.956272 
1 1 1    4    5   57 o   19.343   4.3586   3.8839   1.3360   4.9611   2.5449   2.6935   2.8123   22.274   5.1236   16.412   7.0526 5.861790 8.717209 
1 1 1    4    5   58 o   46.296   2.3334   21.454   1.5605   21.647   2.8519   21.221   3.4460   46.526   2.9700   46.066   3.5997 0.4598694 4.666777 
1 1 1    4    5   59 o   68.132   1.9600   46.357   1.9036   45.739   3.4757   47.106   4.2085   67.631   2.5226   68.634   3.0004 -1.002853 3.919902 
1 1 1    4    5   60 o   59.041   2.0236   34.901   1.7271   36.183   3.3767   33.559   3.5352   60.153   2.7442   57.930   2.9748 2.222282 4.047252 
1 1 1    4    5   61 o  123.571   1.6549  152.622   2.9145  154.883   6.0603  150.526   5.6147  124.452   2.4114  122.689   2.2672 1.762978 3.309864 
1 1 1    4    5   62 o   51.632   2.4066   26.700   1.8034   27.301   3.4064   26.024   3.8322   52.250   3.1639   51.013   3.6272 1.237041 4.813185 
1 1 1    4    5   63 o   42.582   2.8645   18.124   1.8063   18.676   3.6936   17.597   3.5352   43.216   4.0808   41.948   4.0210 1.267395 5.728973 
1 1 1    4    5   64 o   84.971   1.8545   72.178   2.2611   73.179   4.6442   71.228   4.4066   85.545   2.6728   84.397   2.5715 1.147911 3.708907 
1 1 1    4    5   65 o  102.360   1.8592  104.707   2.7219  106.936   5.6543  102.638   5.2483  103.410   2.6987  101.311   2.5579 2.099274 3.718309 
1 1 1    4    5   66 o   59.160   2.4946   34.990   2.1466   34.688   4.1590   35.312   4.4363   58.897   3.4308   59.424   3.6223 -0.5272598 4.989189 
1 1 1    4    5   67 o   55.120   3.0362   30.375   2.4538   33.638   5.0502   27.291   4.7730   57.999   4.2016   52.241   4.3843 5.757866 6.072461 
1 1 1    4    5   68 o   24.415   5.6408   5.9627   2.2646   5.8721   4.6046   6.0504   4.4561   24.232   8.1353   24.597   7.8162 -0.3650284 11.28166 
1 1 1    4    5   69 o   79.863   2.3927   63.815   2.7578   66.316   5.4958   61.296   5.5354   81.435   3.3072   78.292   3.4587 3.143196 4.785456 
1 1 1    4    6    0 o  108.681   1.0924  118.116   2.3865  118.116   2.3865  118.116   2.3865  108.681   1.0924  108.681   1.0924 -0.000000 0.000000 
1 1 1    4    6    1 o  276.486   1.8562  764.763   7.2867  780.884   14.368  748.176   14.784  279.443   2.5592  273.528   2.6893 5.914886 3.712374 
1 1 1    4    6    2 o  436.271   2.7905  1903.31   17.294  1909.25   34.728  1897.41   34.450  436.950   3.9560  435.593   3.9366 1.357330 5.580941 
1 1 1    4    6    3 o  310.395   2.0822  963.754   9.1779  980.586   18.111  946.462   18.607  313.143   2.8787  307.646   3.0093 5.496826 4.164447 
1 1 1    4    6    4 o  137.551   1.0078  189.191   1.9704  190.641   3.9808  187.769   3.9015  138.073   1.4341  137.029   1.4163 1.043869 2.015577 
1 1 1    4    6    5 o  487.111   3.2200  2372.53   22.243  2379.35   46.175  2366.20   42.917  487.786   4.7104  486.436   4.3916 1.349854 6.439978 
1 1 1    4    6    6 o   73.098   0.7064   53.433   0.7352   53.206   1.4656   53.661   1.4755   72.942   0.9978   73.254   1.0003 -0.3115768 1.412825 
1 1 1    4    6    7 o  407.986   2.6289  1664.52   15.237  1661.44   30.410  1667.61   30.539  407.607   3.7134  408.364   3.7222 -0.7572632 5.257803 
1 1 1    4    6    8 f  239.477   1.5868  573.481   5.3991  575.934   10.853  571.052   10.744  239.986   2.2506  238.967   2.2376 1.019302 3.173638 
1 1 1    4    6    9 o  450.286   3.0827  2027.56   19.725  2032.43   39.629  2022.72   39.273  450.825   4.3740  449.747   4.3451 1.077576 6.165382 
1 1 1    4    6   10 o  367.740   2.5301  1352.29   13.221  1358.45   26.637  1346.22   26.251  368.572   3.5961  366.909   3.5601 1.662781 5.060224 
1 1 1    4    6   11 o   36.997   0.6825   13.563   0.3581   10.962   0.6536   16.715   0.7922   33.109   0.9727   40.884   0.9576 -7.775448 1.364973 
1 1 1    4    6   12 o  526.999   4.2566  2777.17   31.904  2798.79   64.237  2755.85   63.385  529.036   6.0367  524.962   6.0028 4.073730 8.513248 
1 1 1    4    6   13 f  141.100   2.3425  199.863   4.5959  204.782   8.1398  193.483   10.556  143.102   2.8163  139.098   3.7440 4.003769 4.685037 
1 1 1    4    6   14 f  314.482   2.6750  991.325   11.811  963.672   25.825  1014.63   21.765  310.431   4.1321  318.533   3.3984 -8.101868 5.350092 
1 1 1    4    6   15 o   65.138   0.9785   42.425   0.9109   43.016   1.8418   41.848   1.8022   65.587   1.3894   64.690   1.3783 0.8969269 1.957089 
1 1 1    4    6   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   19 o   37.577   2.2205   14.656   1.1260   16.527   1.8914   11.903   2.7826   40.654   2.2632   34.500   3.8211 6.153278 4.441029 
1 1 1    4    6   20 o  298.744   2.7953  892.415   11.887  900.089   24.023  884.899   23.528  300.015   3.9773  297.473   3.9287 2.542358 5.590519 
1 1 1    4    6   21 o   85.252   0.9413   72.673   1.1436   73.882   2.3073   71.485   2.2677   85.955   1.3318   84.549   1.3306 1.405472 1.882586 
1 1 1    4    6   22 o  459.831   3.9928  2115.77   26.032  2142.53   49.869  2086.54   54.463  462.875   5.3558  456.787   5.9232 6.087921 7.985530 
1 1 1    4    6   23 o  186.179   1.7497  346.803   4.6339  357.130   9.1795  336.276   9.3578  188.979   2.4133  183.378   2.5340 5.600662 3.499307 
1 1 1    4    6   24 o   89.837   0.9497   80.707   1.2155   81.754   2.4360   79.665   2.4261   90.418   1.3372   89.255   1.3489 1.162888 1.899354 
1 1 1    4    6   25 o  135.793   1.4212  183.472   2.6728  191.087   6.2781  177.827   4.6541  138.234   2.2525  133.352   1.7338 4.882187 2.842476 
1 1 1    4    6   26 o  216.276   1.7176  467.766   5.2829  470.859   10.546  464.660   10.586  216.993   2.4166  215.560   2.4416 1.433105 3.435279 
1 1 1    4    6   27 o   93.498   1.0285   87.491   1.3685   84.774   2.7925   90.102   2.6836   92.073   1.5042   94.922   1.4032 -2.849007 2.057043 
1 1 1    4    6   28 o   95.020   0.9811   90.194   1.3222   91.993   2.8123   88.597   2.4954   95.913   1.4550   94.126   1.3164 1.787277 1.962116 
1 1 1    4    6   29 o  134.408   1.2525  180.650   2.3963  184.521   4.8225  176.827   4.7631  135.839   1.7636  132.976   1.7790 2.862259 2.505066 
1 1 1    4    6   30 f  281.858   2.5548  792.421   10.170  822.137   22.162  767.218   18.795  286.729   3.8388  276.987   3.3722 9.742279 5.109639 
1 1 1    4    6   31 o  177.516   1.6875  314.375   4.2402  326.888   9.1498  303.568   7.9021  180.801   2.5129  174.232   2.2531 6.568451 3.375095 
1 1 1    4    6   32 o  185.776   1.6192  345.125   4.2802  346.030   8.5953  344.227   8.5260  186.019   2.2962  185.534   2.2836 0.4850464 3.238414 
1 1 1    4    6   33 o  127.792   1.3969  162.345   2.5199  175.401   5.5949  151.645   4.5848  132.439   2.0957  123.144   1.8477 9.294754 2.793880 
1 1 1    4    6   34 o   95.858   1.0493   91.889   1.4333   93.914   2.8816   89.884   2.8519   96.909   1.4755   94.807   1.4923 2.102203 2.098598 
1 1 1    4    6   35 f  207.028   1.8461  428.588   5.4383  426.942   10.764  430.269   10.992  206.626   2.5885  207.429   2.6328 -0.8035583 3.692124 
1 1 1    4    6   36 f  108.560   1.1859  117.872   1.8344  115.660   3.6837  120.067   3.6540  107.545   1.6992  109.575   1.6549 -2.029549 2.371879 
1 1 1    4    6   37 o   24.313   2.0204   5.9239   0.7212   6.0207   1.2972   5.8028   1.6240   24.537   2.5145   24.089   3.1631 0.4480171 4.040837 
1 1 1    4    6   38 o  190.527   1.7572  362.998   4.7652  364.072   9.6152  361.943   9.4469  190.807   2.5032  190.248   2.4668 0.5587158 3.514415 
1 1 1    4    6   39 o  104.505   1.2722  109.206   1.8958  109.699   3.8520  108.728   3.7332  104.737   1.8230  104.273   1.7750 0.4643021 2.544428 
1 1 1    4    6   40 o  125.144   1.3218  156.615   2.3567  157.428   4.6937  155.794   4.7333  125.470   1.8567  124.818   1.8819 0.6528091 2.643675 
1 1 1    4    6   41 o  142.695   1.3842  203.636   2.8121  205.396   5.5850  201.851   5.6642  143.316   1.9354  142.074   1.9796 1.242172 2.768499 
1 1 1    4    6   42 o   69.273   5.3870   47.987   7.7536   47.987   7.7536  ?   ?    69.273   5.3870  ?   ?       ?      ? 
1 1 1    4    6   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   44 o   90.593   1.2083   82.055   1.5604   81.586   3.0202   82.556   3.2282   90.325   1.6567   90.861   1.7594 -0.5356064 2.416636 
1 1 1    4    6   45 o  124.571   1.2821  155.182   2.2751  154.824   4.5650  155.537   4.5353  124.428   1.8211  124.715   1.8052 -0.2861710 2.564188 
1 1 1    4    6   46 o  162.536   1.4842  264.183   3.4336  264.988   6.8525  263.374   6.8822  162.785   2.0913  162.288   2.1067 0.4965363 2.968463 
1 1 1    4    6   47 o   59.739   1.5396   35.686   1.3244   35.342   2.6340   36.035   2.6637   59.449   2.1756   60.029   2.1792 -0.5801620 3.079264 
1 1 1    4    6   48 o   53.227   1.3729   28.254   1.0465   27.083   1.9508   29.608   2.2577   52.041   1.8417   54.413   2.0365 -2.372002 2.745746 
1 1 1    4    6   49 o  137.999   1.3555  190.438   2.6637  190.512   5.3176  190.364   5.3374  138.026   1.9130  137.972   1.9209 0.5381775E-01 2.710979 
1 1 1    4    6   50 o  124.913   1.3822  156.032   2.4607  156.171   4.9215  155.894   4.9215  124.968   1.9538  124.857   1.9555 0.1109772 2.764333 
1 1 1    4    6   51 o   88.527   1.4780   78.344   1.8690   77.605   3.6045   79.140   3.8817   88.094   2.0226   88.961   2.1556 -0.8668976 2.955930 
1 1 1    4    6   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   54 o   36.929   2.3297   13.671   1.2672   14.636   2.4954   12.675   2.5746   38.257   3.1331   35.602   3.4488 2.654629 4.659452 
1 1 1    4    6   55 o  117.272   1.3769  137.538   2.3022  136.227   4.6343  138.832   4.5749  116.716   1.9687  117.827   1.9256 -1.110382 2.753871 
1 1 1    4    6   56 o   17.040   4.8265   2.8976   1.3933   3.2084   2.9212   2.6142   2.6637   17.912   6.8461   16.169   6.8053 1.743353 9.652984 
1 1 1    4    6   57 o   56.092   1.7745   31.475   1.4378   30.955   2.9311   31.975   2.8222   55.637   2.5746   56.546   2.4427 -0.9091797 3.548969 
1 1 1    4    6   58 o   90.251   1.5866   81.446   2.0486   81.725   4.1986   81.180   4.0006   90.402   2.2931   90.100   2.1934 0.3017349 3.173217 
1 1 1    4    6   59 o   76.580   1.7144   58.672   1.8812   59.315   3.6243   57.979   3.9114   77.016   2.3180   76.144   2.5266 0.8728256 3.428814 
1 1 1    4    6   60 o   71.060   1.8480   50.480   1.8907   51.710   3.8520   49.294   3.7134   71.910   2.6303   70.210   2.5965 1.700104 3.695957 
1 1 1    4    6   61 o   31.199   3.4551   9.7064   1.6352   9.2885   3.0499   10.190   3.5253   30.477   4.6491   31.921   5.1124 -1.444143 6.910203 
1 1 1    4    6   62 o   64.036   1.8818   41.011   1.7347   40.897   3.6243   41.115   3.3272   63.951   2.7735   64.121   2.5440 -0.1701050 3.763558 
1 1 1    4    6   63 o  142.211   1.8530  202.273   3.7528  203.088   7.2387  201.395   7.7932  142.509   2.5175  141.914   2.7197 0.5953522 3.705998 
1 1 1    4    6   64 o   57.711   2.1010   33.322   1.7577   31.678   3.5055   34.975   3.5253   56.283   3.0324   59.140   2.9089 -2.856888 4.202066 
1 1 1    4    6   65 o   7.2616   14.082   1.2833   2.3969   2.1092   3.6342  -0.3169   7.0406   14.523   9.4423   0.0000   26.534 14.52313 28.16411 
1 1 1    4    6   66 o   67.766   2.1012   45.924   2.0559   45.977   4.0105   45.868   4.2184   67.806   2.8955   67.726   3.0458 0.8036804E-01 4.202499 
1 1 1    4    6   67 o   57.045   2.3652   32.528   1.9620   34.936   4.0204   30.232   3.8322   59.106   3.3084   54.984   3.3809 4.122746 4.730334 
1 1 1    4    6   68 o   5.8661   11.508   0.5768   2.0092  -0.1881   3.9313   1.3764   4.1095   0.0000   19.827   11.732   11.690 -11.73215 23.01694 
1 1 1    4    6   69 o   53.969   3.2451   29.242   2.5695   32.470   5.0997   25.964   5.1790   56.982   4.3117   50.955   4.8510 6.027454 6.490212 
1 1 1    4    7    0 o  153.279   1.8718  234.945   5.7731  234.945   5.7731  234.945   5.7731  153.279   1.8718  153.279   1.8718 -0.000000 0.000000 
1 1 1    4    7    1 o  213.469   1.4104  455.688   4.2778  453.332   8.5359  458.056   8.5755  212.916   1.9952  214.022   1.9941 -1.106354 2.820852 
1 1 1    4    7    2 o  268.194   1.7581  719.275   6.6989  717.192   13.358  721.370   13.438  267.804   2.4825  268.583   2.4900 -0.7790527 3.516137 
1 1 1    4    7    3 o  300.370   1.9354  902.220   8.2586  900.406   16.487  904.040   16.547  300.068   2.7348  300.673   2.7392 -0.6049500 3.870710 
1 1 1    4    7    4 o   83.575   0.7647   69.910   0.9080   67.901   1.8617   71.822   1.7725   82.402   1.1220   84.748   1.0394 -2.346008 1.529435 
1 1 1    4    7    5 o  457.074   3.2661  2089.49   21.179  2079.80   43.848  2098.55   40.966  456.048   4.7823  458.099   4.4497 -2.050598 6.532253 
1 1 1    4    7    6 o  106.231   2.3008  112.857   3.5074  107.065   6.9317  118.789   7.1000  103.472   3.2970  108.991   3.2099 -5.518364 4.601501 
1 1 1    4    7    7 o  218.998   5.7198   0.0000   0.0000  ?   ?   479.603   25.380  ?   ?   218.998   5.7198      ?      ? 
1 1 1    4    7    8 o  446.309   7.1512  1985.38   43.264  1957.74   72.426  2026.38  107.451  442.464   8.1101  450.153   11.781 -7.689026 14.30246 
1 1 1    4    7    9 o  387.659   2.7611  1502.57   15.176  1508.40   31.668  1497.20   29.143  388.382   4.0557  386.937   3.7477 1.444519 5.522138 
1 1 1    4    7   10 o  291.143   1.8895  847.572   7.8144  855.241   15.814  840.080   15.448  292.445   2.6914  289.841   2.6527 2.603638 3.778962 
1 1 1    4    7   11 o  242.506   3.9423  592.817   13.285  624.010   23.756  553.237   30.143  249.802   4.7105  235.210   6.3227 14.59192 7.884502 
1 1 1    4    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   16 o  142.599   1.8451  202.542   3.4764  206.891   9.0508  199.831   5.6444  143.837   3.1125  141.361   1.9825 2.475616 3.690288 
1 1 1    4    7   17 o  274.973   2.1167  756.017   8.2746  764.347   16.765  747.899   16.339  276.468   3.0155  273.477   2.9711 2.990814 4.233302 
1 1 1    4    7   18 o  427.936   3.8634  1831.06   23.527  1855.72   47.680  1807.03   46.442  430.781   5.4990  425.092   5.4280 5.688934 7.726727 
1 1 1    4    7   19 o  239.225   1.9363  572.307   6.5639  571.844   13.814  572.725   12.507  239.133   2.8711  239.317   2.5989 -0.1842041 3.872650 
1 1 1    4    7   20 f  351.954   2.8082  1238.09   13.998  1250.43   29.648  1227.06   26.519  353.614   4.1676  350.294   3.7650 3.319977 5.616363 
1 1 1    4    7   21 o  403.436   3.5113  1623.06   19.982  1686.41   43.769  1569.85   36.768  410.659   5.2949  396.213   4.6130 14.44608 7.022559 
1 1 1    4    7   22 o  389.589   3.0837  1516.01   16.998  1547.95   36.342  1487.94   31.935  393.440   4.5917  385.738   4.1175 7.702789 6.167455 
1 1 1    4    7   23 o  353.645   3.1137  1245.11   15.483  1312.05   34.540  1190.72   28.063  362.222   4.7368  345.069   4.0427 17.15338 6.227368 
1 1 1    4    7   24 o   65.436   1.1761   42.835   1.1014   43.610   2.1686   42.036   2.2379   66.038   1.6220   64.835   1.7035 1.203056 2.352211 
1 1 1    4    7   25 f  203.318   1.7874  413.349   5.1710  417.555   10.447  409.227   10.239  204.342   2.5405  202.294   2.5151 2.048004 3.574888 
1 1 1    4    7   26 o   99.817   1.0237   99.604   1.4550  101.539   2.9707   97.747   2.8519  100.767   1.4634   98.867   1.4319 1.899796 2.047444 
1 1 1    4    7   27 o   21.062   1.3228   4.4351   0.4095   4.4165   0.7724   4.4561   0.8714   21.015   1.7637   21.109   1.9719 -0.9403038E-01 2.645566 
1 1 1    4    7   28 o  139.701   1.2897  195.160   2.5647  196.820   5.1493  193.513   5.1096  140.293   1.8233  139.109   1.8246 1.183746 2.579476 
1 1 1    4    7   29 o   36.066   1.0565   13.016   0.5495   12.546   1.1091   13.477   1.0893   35.421   1.5324   36.711   1.4547 -1.290447 2.112945 
1 1 1    4    7   30 o   76.403   0.9990   58.378   1.0892   58.028   2.1983   58.721   2.1587   76.176   1.4295   76.630   1.3958 -0.4536285 1.997961 
1 1 1    4    7   31 o  185.992   1.5759  345.643   4.1604  353.110   8.7141  338.821   7.9615  187.912   2.3045  184.071   2.1501 3.841339 3.151776 
1 1 1    4    7   32 o   69.483   1.0127   48.285   1.0049   47.888   2.0399   48.670   1.9805   69.201   1.4585   69.764   1.4053 -0.5629349 2.025346 
1 1 1    4    7   33 o  107.597   1.0551  115.716   1.6149  113.838   3.1292  117.720   3.3371  106.695   1.4565  108.499   1.5271 -1.803841 2.110297 
1 1 1    4    7   34 o  146.071   1.2508  213.356   2.5989  212.506   5.1294  214.229   5.2681  145.776   1.7489  146.365   1.7887 -0.5897980 2.501601 
1 1 1    4    7   35 o  163.281   1.5591  266.615   3.6238  267.325   7.1693  265.889   7.3278  163.501   2.1779  163.061   2.2317 0.4396973 3.118298 
1 1 1    4    7   36 o   73.685   1.0585   54.292   1.1135   54.404   2.2776   54.186   2.1785   73.759   1.5281   73.611   1.4652 0.1478271 2.117023 
1 1 1    4    7   37 o  105.436   1.2289  111.089   1.8430  109.303   3.5253  113.046   3.8619  104.548   1.6726  106.323   1.8009 -1.775070 2.457779 
1 1 1    4    7   38 o  132.011   1.3220  174.268   2.4855  171.955   4.9512  176.600   4.9908  131.132   1.8745  132.891   1.8647 -1.759018 2.644010 
1 1 1    4    7   39 o  234.012   2.0947  547.592   6.9760  553.980   14.042  541.285   13.863  235.368   2.9642  232.655   2.9605 2.712433 4.189455 
1 1 1    4    7   40 o  171.186   1.6182  293.037   3.9431  293.893   7.9813  292.200   7.7932  171.433   2.3122  170.939   2.2645 0.4945831 3.236436 
1 1 1    4    7   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   43 o  114.396   1.3371  130.865   2.1810  130.791   4.3769  130.939   4.3472  114.364   1.8978  114.429   1.8840 -0.6492615E-01 2.674165 
1 1 1    4    7   44 o  201.193   1.7349  404.782   4.9653  404.474   9.8133  405.097   10.051  201.115   2.4251  201.270   2.4816 -0.1550293 3.469771 
1 1 1    4    7   45 o   35.868   1.7239   12.872   0.9035   13.279   1.7923   12.457   1.8220   36.441   2.3814   35.295   2.4931 1.145737 3.447745 
1 1 1    4    7   46 o  203.373   1.8384  413.348   5.3036  408.246   10.091  419.000   11.180  202.051   2.4818  204.695   2.7129 -2.643890 3.676810 
1 1 1    4    7   47 o   63.884   1.4507   40.750   1.3288   39.223   2.5350   42.432   2.7925   62.629   1.9922   65.140   2.1093 -2.511093 2.901357 
1 1 1    4    7   48 o  126.254   1.3884  159.214   2.4841  156.448   4.6541  162.380   5.3275  125.079   1.8468  127.428   2.0735 -2.349060 2.776742 
1 1 1    4    7   49 o  110.759   1.4445  122.687   2.2810  123.117   4.4462  122.235   4.6838  110.958   1.9858  110.560   2.0983 0.3978500 2.888987 
1 1 1    4    7   50 o   7.0189   10.530   0.2919   1.6121   1.9706   2.7826  -2.0201   3.8322   14.038   7.7640   0.0000   19.576 14.03773 21.05951 
1 1 1    4    7   51 o   87.091   2.8724   75.866   3.6192   74.288   7.2783   77.427   7.1990   86.190   4.1236   87.993   3.9998 -1.802170 5.744755 
1 1 1    4    7   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   53 o   94.863   1.4731   89.967   1.9965   88.993   3.8916   90.993   4.0996   94.336   2.0406   95.390   2.1252 -1.054306 2.946244 
1 1 1    4    7   54 o   54.251   1.8659   29.445   1.4651   28.866   2.9806   30.004   2.8816   53.727   2.7057   54.776   2.5700 -1.049538 3.731784 
1 1 1    4    7   55 o   89.332   1.5582   79.800   1.9927   79.358   3.9511   80.249   4.0204   89.083   2.1907   89.582   2.2165 -0.4988174 3.116441 
1 1 1    4    7   56 o   86.371   1.4920   74.685   1.8326   73.278   3.9015   75.932   3.4559   85.602   2.2493   87.139   1.9609 -1.536316 2.984085 
1 1 1    4    7   57 o   55.916   1.8149   31.265   1.4679   32.104   2.9608   30.440   2.9113   56.660   2.5552   55.172   2.5781 1.487587 3.629836 
1 1 1    4    7   58 o  130.345   1.5489  169.868   2.8784  167.618   5.6642  172.193   5.8523  129.467   2.1693  131.222   2.2113 -1.754944 3.097703 
1 1 1    4    7   59 o   80.505   1.5849   64.806   1.8289   65.118   3.7233   64.504   3.5946   80.696   2.2749   80.315   2.2075 0.3813095 3.169897 
1 1 1    4    7   60 o   56.672   2.1935   32.137   1.8043   31.202   3.6639   33.044   3.5550   55.859   3.1886   57.484   3.0132 -1.625015 4.387035 
1 1 1    4    7   61 o   36.905   3.3448   13.658   1.8495   14.408   3.5748   12.853   3.8322   37.958   4.4482   35.852   4.9964 2.106342 6.689614 
1 1 1    4    7   62 o   33.647   3.6498   11.320   1.8685   12.081   3.8025   10.586   3.6738   34.758   5.0964   32.536   5.2261 2.222008 7.299681 
1 1 1    4    7   63 o   81.950   1.9541   67.173   2.3021   68.277   4.5650   66.049   4.6442   82.630   2.7176   81.271   2.8087 1.359383 3.908257 
1 1 1    4    7   64 o  100.118   1.8081  100.219   2.5894   99.678   5.0205  100.797   5.3473   99.839   2.4834  100.397   2.6287 -0.5588303 3.616245 
1 1 1    4    7   65 o   44.946   3.4192   20.221   2.2859   20.805   4.4561   19.607   4.6937   45.612   4.6479   44.280   5.0160 1.332924 6.838384 
1 1 1    4    7   66 o   32.590   4.3618   10.671   2.1813   8.4567   4.2283   13.032   4.5056   29.080   6.5357   36.099   5.7781 -7.018932 8.723622 
1 1 1    4    7   67 o   4.3660   16.071   0.2987   2.9647   0.7625   4.6343  -0.5248   8.2289   8.7320   14.499   0.0000   28.686 8.732039 32.14204 
1 1 1    4    7   68 o   20.912   7.4519   4.4070   2.7426   3.5451   5.4265   5.2879   5.5453   18.828   11.124   22.995   9.9185 -4.167068 14.90387 
1 1 1    4    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8   10 o  128.581   3.9330   0.0000   0.0000  ?   ?   165.331   10.269  ?   ?   128.581   3.9330      ?      ? 
1 1 1    4    8   11 o  334.590   2.8202  1113.42   13.092  1166.27   30.509  1073.70   22.934  341.506   4.4380  327.673   3.4810 13.83301 5.640365 
1 1 1    4    8   12 o  119.470   1.3967  139.589   2.3016  164.608   5.6543  122.413   3.8817  128.299   2.1849  110.641   1.7405 17.65889 2.793452 
1 1 1    4    8   13 o  150.294   1.2161  225.881   2.5993  221.051   5.1691  230.766   5.2285  148.678   1.7283  151.910   1.7113 -3.231750 2.432172 
1 1 1    4    8   14 o  106.603   0.9341  113.389   1.4084  117.561   3.0400  109.788   2.6241  108.426   1.3930  104.780   1.2448 3.645958 1.868126 
1 1 1    4    8   15 o  150.631   1.2201  226.947   2.6085  225.537   5.4067  228.260   5.0403  150.179   1.7894  151.083   1.6590 -0.9039154 2.440123 
1 1 1    4    8   16 o  143.859   1.1633  206.581   2.3609  211.951   5.1393  202.019   4.3670  145.585   1.7545  142.133   1.5280 3.452011 2.326594 
1 1 1    4    8   17 f  210.380   1.5446  442.591   4.6194  444.281   9.2786  440.914   9.1993  210.780   2.1896  209.980   2.1792 0.8001862 3.089256 
1 1 1    4    8   18 o  362.642   2.5309  1315.05   13.043  1321.33   26.281  1308.87   25.895  363.501   3.5972  361.783   3.5612 1.717560 5.061838 
1 1 1    4    8   19 o  110.453   1.0809  121.783   1.6973  129.167   3.5550  115.036   3.2480  113.652   1.5534  107.255   1.5036 6.396706 2.161885 
1 1 1    4    8   20 o  100.601   1.4357   89.829   1.7333   69.248   2.4558  139.208   5.8919   83.215   1.4627  117.986   2.4710 -34.77135 2.871470 
1 1 1    4    8   21 o  151.358   1.2635  228.979   2.7190  235.568   5.5751  222.705   5.3077  153.482   1.8056  149.233   1.7679 4.249283 2.526929 
1 1 1    4    8   22 o   45.914   0.7612   21.071   0.4996   21.459   1.0299   20.706   0.9704   46.323   1.0986   45.504   1.0541 0.8195610 1.522497 
1 1 1    4    8   23 o   95.706   1.1463   91.597   1.5644   91.538   3.0995   91.657   3.1589   95.675   1.6063   95.737   1.6358 -0.6207275E-01 2.292585 
1 1 1    4    8   24 o  156.643   1.3242  245.372   2.9509  246.164   5.9018  244.579   5.9018  156.896   1.8697  156.390   1.8756 0.5057373 2.648340 
1 1 1    4    8   25 o  289.607   2.1896  838.616   9.0146  849.577   18.270  827.940   17.795  291.475   3.1174  287.740   3.0757 3.735535 4.379269 
1 1 1    4    8   26 o  154.455   1.2777  238.529   2.8069  243.015   5.6840  234.152   5.5453  155.889   1.8125  153.020   1.8014 2.869019 2.555429 
1 1 1    4    8   27 o  299.597   2.2885  897.398   9.7462  912.279   19.825  883.007   19.171  302.040   3.2642  297.154   3.2085 4.885162 4.576993 
1 1 1    4    8   28 o   43.135   0.8249   18.606   0.5099   18.646   1.0299   18.567   1.0100   43.181   1.1764   43.089   1.1565 0.9182739E-01 1.649712 
1 1 1    4    8   29 o  265.812   2.2083  706.544   8.3500  714.003   16.785  699.159   16.616  267.208   3.1225  264.416   3.1236 2.792145 4.416656 
1 1 1    4    8   30 o   91.353   1.2190   83.559   1.5855   80.724   3.2678   86.230   3.0796   89.847   1.8005   92.860   1.6437 -3.013420 2.437917 
1 1 1    4    8   31 o   80.569   1.0762   64.915   1.2378   65.683   2.4756   64.148   2.4756   81.045   1.5132   80.092   1.5308 0.9525223 2.152480 
1 1 1    4    8   32 o  124.197   1.1691  154.246   2.0671  153.616   4.1095  154.883   4.1590  123.942   1.6469  124.452   1.6599 -0.5102768 2.338242 
1 1 1    4    8   33 o  140.257   1.2144  196.715   2.4235  198.008   4.8720  195.434   4.8225  140.715   1.7206  139.798   1.7143 0.9178314 2.428859 
1 1 1    4    8   34 o   40.230   1.0121   16.220   0.5842   17.745   1.1685   14.695   1.1685   42.125   1.3648   38.334   1.4949 3.790665 2.024233 
1 1 1    4    8   35 o   73.973   0.8940   54.720   0.9432   54.899   1.8914   54.542   1.8815   74.094   1.2655   73.853   1.2630 0.2409592 1.787926 
1 1 1    4    8   36 o   64.513   1.0387   41.621   0.9573   41.669   1.8617   41.570   1.9706   64.552   1.4262   64.475   1.5105 0.7674408E-01 2.077420 
1 1 1    4    8   37 o  122.462   1.2841  149.955   2.2401  151.368   4.5353  148.576   4.4264  123.032   1.8295  121.892   1.8024 1.140144 2.568223 
1 1 1    4    8   38 o   74.391   1.1384   55.316   1.2094   56.285   2.4954   54.404   2.3469   75.024   1.6450   73.759   1.5741 1.264565 2.276839 
1 1 1    4    8   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8   41 o  267.042   2.2182  713.115   8.4132  713.221   16.299  713.003   17.389  267.062   3.0344  267.021   3.2364 0.4080200E-01 4.436422 
1 1 1    4    8   42 o  119.135   1.5196  141.695   2.5714  137.822   4.8324  146.100   5.4958  117.397   2.0404  120.872   2.2524 -3.474388 3.039183 
1 1 1    4    8   43 f  110.945   1.1808  123.087   1.8666  123.087   3.7332  123.087   3.7332  110.945   1.6699  110.945   1.6699 0.000000 2.361593 
1 1 1    4    8   44 o  188.229   1.7729  354.304   4.7507  356.289   9.4964  352.318   9.5063  188.756   2.4990  187.701   2.5154 1.054794 3.545752 
1 1 1    4    8   45 o  191.513   1.8385  366.779   5.0131  362.359   10.011  371.211   10.041  190.357   2.6117  192.669   2.5884 -2.311279 3.677059 
1 1 1    4    8   46 o   30.475   2.5772   9.5168   1.1411   7.4565   2.4459   11.318   2.1389   27.307   4.1615   33.643   3.0414 -6.336290 5.154404 
1 1 1    4    8   47 o   45.334   1.6459   20.542   1.0798   20.320   2.0696   20.785   2.2577   45.077   2.2400   45.591   2.4123 -0.5133133 3.291888 
1 1 1    4    8   48 o   65.922   1.4384   43.458   1.3614   43.313   2.7529   43.600   2.6935   65.813   2.0592   66.031   2.0090 -0.2178116 2.876883 
1 1 1    4    8   49 o  103.061   1.6527  106.162   2.4334  108.104   5.0304  104.342   4.7135  103.973   2.3916  102.148   2.2817 1.825584 3.305450 
1 1 1    4    8   50 o  153.792   2.6292  236.582   5.7787  256.462   11.764  217.387   11.358  160.144   3.6318  147.441   3.8027 12.70377 5.258355 
1 1 1    4    8   51 o  102.614   1.4326  105.278   2.0984  106.203   4.2877  104.391   4.1095  103.055   2.0597  102.172   1.9917 0.8829956 2.865170 
1 1 1    4    8   52 o   77.419   1.5715   59.929   1.7449   59.296   3.4361   60.583   3.5451   77.004   2.1997   77.835   2.2449 -0.8313904 3.143004 
1 1 1    4    8   53 o  101.740   1.4529  103.498   2.1113  102.203   4.1689  104.827   4.2778  101.095   2.0413  102.385   2.0682 -1.289627 2.905896 
1 1 1    4    8   54 f  162.887   1.6666  265.303   3.8663  263.622   7.6348  267.028   7.8328  162.364   2.3343  163.410   2.3793 -1.045639 3.333232 
1 1 1    4    8   55 o   56.183   1.8586   31.583   1.5093   32.193   2.9509   30.945   3.0896   56.739   2.5434   55.628   2.7109 1.110386 3.717271 
1 1 1    4    8   56 o   39.848   2.2963   15.904   1.3437   15.101   2.7430   16.676   2.6340   38.860   3.3821   40.836   3.1070 -1.975609 4.592580 
1 1 1    4    8   57 o   99.523   1.6071   99.060   2.2874  100.569   4.5551   97.539   4.5947  100.284   2.2460   98.762   2.2994 1.522331 3.214269 
1 1 1    4    8   58 o   73.558   1.7759   54.101   1.8787   53.196   3.7134   55.028   3.8025   72.935   2.5027   74.181   2.5202 -1.245239 3.551780 
1 1 1    4    8   59 o   51.472   2.0604   26.488   1.5420   27.232   3.1292   25.766   3.0400   52.184   2.9167   50.760   2.9110 1.423641 4.120826 
1 1 1    4    8   60 o   18.869   5.2553   3.6306   1.6519   2.8123   3.4163   4.3967   3.1985   16.770   8.1873   20.968   6.5911 -4.198370 10.51068 
1 1 1    4    8   61 o   55.908   2.0402   31.260   1.6519   31.361   3.1985   31.153   3.4163   56.001   2.7864   55.815   2.9808 0.1859741 4.080368 
1 1 1    4    8   62 o   75.594   1.8126   57.140   1.9704   58.771   3.9808   55.543   3.9015   76.662   2.5538   74.527   2.5731 2.135193 3.625288 
1 1 1    4    8   63 o   64.598   2.1000   41.667   1.9598   43.967   4.0897   39.550   3.7629   66.307   3.0153   62.889   2.9237 3.418423 4.200062 
1 1 1    4    8   64 o   63.849   2.1554   40.750   1.9920   42.125   4.0699   39.431   3.9015   64.904   3.0631   62.794   3.0333 2.109234 4.310852 
1 1 1    4    8   65 o   85.585   1.9743   73.245   2.4284   73.654   4.8918   72.842   4.8225   85.822   2.8042   85.348   2.7799 0.4743881 3.948573 
1 1 1    4    8   66 o   52.827   2.7740   27.940   2.1457   29.113   4.2184   26.727   4.3670   53.957   3.7769   51.698   4.0638 2.258762 5.547945 
1 1 1    4    8   67 o   21.757   6.2352   4.6564   2.2603   5.4364   5.3176   4.0798   3.9313   23.316   9.4772   20.198   8.1053 3.117640 12.47048 
1 1 1    4    9    0 o   31.875   1.5024   10.160   0.9803   10.160   0.9803   10.160   0.9803   31.875   1.5024   31.875   1.5024 -0.000000 0.000000 
1 1 1    4    9    1 o  212.787   1.6486  452.773   4.9881  451.243   9.9123  454.322   10.041  212.425   2.3205  213.148   2.3425 -0.7236481 3.297274 
1 1 1    4    9    2 o   95.024   0.9787   90.311   1.3243   89.151   2.6736   91.449   2.6241   94.420   1.4054   95.629   1.3623 -1.208824 1.957302 
1 1 1    4    9    3 o  262.653   1.9393  689.909   7.2272  688.633   14.982  691.099   13.962  262.418   2.8393  262.888   2.6423 -0.4693909 3.878587 
1 1 1    4    9    4 o  297.022   2.0918  882.174   8.8297  888.236   17.824  876.224   17.498  298.033   2.9755  296.011   2.9409 2.022034 4.183616 
1 1 1    4    9    5 o  201.121   1.3970  404.564   3.9871  402.285   8.2190  406.712   7.7437  200.570   2.0385  201.671   1.9108 -1.100433 2.794088 
1 1 1    4    9    6 o  225.665   1.5416  509.199   4.9431  514.588   10.001  503.933   9.7737  226.845   2.1939  224.485   2.1665 2.360794 3.083266 
1 1 1    4    9    7 o  191.040   1.3185  364.940   3.5795  368.964   7.2189  360.982   7.1000  192.084   1.8700  189.995   1.8594 2.088913 2.637065 
1 1 1    4    9    8 o  110.355   0.8315  121.783   1.3046  122.770   2.6142  120.799   2.6043  110.802   1.1735  109.909   1.1785 0.8928299 1.663069 
1 1 1    4    9    9 o  193.845   1.3488  375.744   3.7156  373.776   7.3674  377.747   7.4961  193.333   1.8961  194.357   1.9190 -1.024231 2.697683 
1 1 1    4    9   10 o  331.627   2.1700  1099.76   10.224  1103.86   20.488  1095.67   20.409  332.244   3.0691  331.009   3.0686 1.234711 4.340017 
1 1 1    4    9   11 o   75.149   0.9821   51.421   0.9244   75.664   2.9014   40.085   1.3566   86.985   1.6521   63.313   1.0625 23.67255 1.964217 
1 1 1    4    9   12 o  239.688   1.6454  574.287   5.5940  568.507   10.774  580.528   11.635  238.434   2.2487  240.942   2.4026 -2.507751 3.290736 
1 1 1    4    9   13 o  108.251   1.1782  116.512   1.8078  130.029   3.9313  105.005   3.3470  114.030   1.7109  102.472   1.6203 11.55804 2.356435 
1 1 1    4    9   14 o  253.947   1.7943  644.846   6.4755  651.271   13.081  638.547   12.824  255.200   2.5502  252.695   2.5248 2.505356 3.588557 
1 1 1    4    9   15 o  275.187   1.9765  757.235   7.7306  763.406   15.606  751.177   15.319  276.298   2.8099  274.076   2.7806 2.222015 3.953087 
1 1 1    4    9   16 o  291.720   2.2358  850.990   9.2729  853.023   18.706  848.992   18.389  292.066   3.1849  291.375   3.1386 0.6907959 4.471545 
1 1 1    4    9   17 o   90.070   0.7879   81.045   1.0089   84.517   2.0894   77.803   1.9508   91.933   1.1294   88.206   1.0990 3.727028 1.575860 
1 1 1    4    9   18 o   38.445   0.8350   14.848   0.4564   13.893   0.9704   15.695   0.8615   37.273   1.2798   39.617   1.0728 -2.343895 1.669950 
1 1 1    4    9   19 o   53.389   0.7379   28.487   0.5601   28.796   1.1883   28.212   1.0596   53.662   1.0960   53.115   0.9882 0.5471611 1.475742 
1 1 1    4    9   20 o  252.216   2.3663  636.119   8.4960  638.378   17.082  633.883   16.903  252.661   3.3580  251.770   3.3348 0.8912506 4.732590 
1 1 1    4    9   21 o   60.329   0.8425   36.391   0.7239   36.273   1.3863   36.520   1.5151   60.227   1.1401   60.432   1.2408 -0.2051735 1.685081 
1 1 1    4    9   22 o  149.994   1.2530  224.954   2.6733  228.884   5.4067  221.111   5.2879  151.289   1.7765  148.698   1.7676 2.591248 2.506000 
1 1 1    4    9   23 o  129.500   1.2512  167.632   2.3060  171.737   4.7234  163.717   4.5056  131.049   1.7899  127.952   1.7487 3.096886 2.502381 
1 1 1    4    9   24 o  231.801   1.8451  537.264   6.0816  542.493   12.319  532.165   12.012  232.915   2.6296  230.687   2.5889 2.227814 3.690159 
1 1 1    4    9   25 o  190.083   1.5547  361.171   4.2010  368.736   8.6151  353.971   8.1992  192.025   2.2303  188.141   2.1665 3.883682 3.109330 
1 1 1    4    9   26 o  340.928   2.6167  1162.23   12.684  1173.47   25.627  1151.21   25.112  342.560   3.7204  339.295   3.6807 3.264709 5.233435 
1 1 1    4    9   27 o  105.260   0.9436  110.789   1.4135  112.343   2.8519  109.263   2.8024  105.992   1.3369  104.529   1.3320 1.462868 1.887198 
1 1 1    4    9   28 o   87.513   1.0612   76.590   1.3242   76.942   2.6142   76.229   2.6836   87.716   1.4777   87.309   1.5235 0.4073563 2.122441 
1 1 1    4    9   29 o   27.751   1.6414   7.7030   0.6709   8.0011   1.3467   7.4070   1.3368   28.286   2.2880   27.216   2.3542 1.070490 3.282829 
1 1 1    4    9   30 o  161.429   1.6878  260.586   3.8816  263.562   7.8031  257.641   7.7239  162.346   2.3857  160.512   2.3882 1.834137 3.375690 
1 1 1    4    9   31 o   77.923   1.2022   60.717   1.3392   60.256   2.6538   61.187   2.7034   77.625   1.6910   78.222   1.7093 -0.5972672 2.404418 
1 1 1    4    9   32 o  117.163   1.1123  137.409   1.8484  140.139   3.5451  134.435   3.8619  118.380   1.4880  115.946   1.6536 2.434113 2.224517 
1 1 1    4    9   33 o  227.366   1.8982  516.292   6.1015  506.983   11.398  527.016   13.131  225.163   2.5169  229.568   2.8422 -4.405380 3.796478 
1 1 1    4    9   34 o  101.992   1.1021  103.603   1.5740  100.232   2.8123  107.887   3.5748  100.116   1.3948  103.868   1.7068 -3.752518 2.204221 
1 1 1    4    9   35 o   74.607   1.0695   55.125   1.1250   61.553   2.5548   50.067   2.0102   78.456   1.6116   70.758   1.4065 7.698212 2.139063 
1 1 1    4    9   36 o   35.952   1.5390   12.803   0.7993   15.250   1.7725   10.794   1.4557   39.051   2.2071   32.854   2.1453 6.197224 3.077963 
1 1 1    4    9   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   39 f   77.189   1.1113   59.577   1.2253   60.177   2.4756   58.989   2.4261   77.574   1.5796   76.804   1.5635 0.7697220 2.222501 
1 1 1    4    9   40 o  138.158   1.4651  190.853   2.8836  193.265   5.8424  188.502   5.6939  139.020   2.0856  137.296   2.0582 1.723770 2.930170 
1 1 1    4    9   41 o   94.642   1.0279   89.561   1.3862   91.082   2.8024   88.072   2.7430   95.437   1.4571   93.847   1.4502 1.590378 2.055751 
1 1 1    4    9   42 o  181.398   1.7407  329.058   4.4954  329.790   8.9221  328.314   9.0607  181.601   2.4401  181.194   2.4833 0.4066925 3.481476 
1 1 1    4    9   43 o  236.640   2.1537  559.974   7.2525  561.050   14.675  558.921   14.339  236.865   3.0778  236.415   3.0133 0.4498291 4.307337 
1 1 1    4    9   44 o  135.215   1.2604  182.832   2.4261  182.174   4.8423  183.492   4.8621  134.972   1.7820  135.459   1.7829 -0.4870148 2.520819 
1 1 1    4    9   45 o  223.181   1.8504  498.086   5.8744  495.467   11.685  500.735   11.814  222.591   2.6094  223.771   2.6243 -1.180237 3.700804 
1 1 1    4    9   46 o   90.141   1.1471   81.256   1.4754   81.744   2.9410   80.764   2.9608   90.413   1.6121   89.869   1.6325 0.5437851 2.294284 
1 1 1    4    9   47 o  136.699   1.3531  186.848   2.6334  185.541   5.1889  188.195   5.3473  136.214   1.8915  137.184   1.9353 -0.9706879 2.706162 
1 1 1    4    9   48 o   61.004   4.6303   37.361   4.1779   39.481   7.9516   35.015   8.8032   62.834   6.0375   59.173   7.0219 3.660427 9.260542 
1 1 1    4    9   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   50 o   57.051   1.1793   32.567   0.9590   32.826   1.8022   32.272   2.0498   57.294   1.5518   56.808   1.7764 0.4859962 2.358698 
1 1 1    4    9   51 o  142.058   1.3793  201.802   2.7899  200.841   5.5552  202.771   5.6048  141.718   1.9466  142.398   1.9546 -0.6796417 2.758551 
1 1 1    4    9   52 o   50.999   1.2227   26.009   0.8948   26.024   1.7230   25.994   1.8617   51.013   1.6617   50.984   1.7941 0.2912521E-01 2.445469 
1 1 1    4    9   53 o   59.369   1.5869   35.266   1.3566   36.471   2.6935   34.044   2.7331   60.391   2.1903   58.348   2.2968 2.043221 3.173784 
1 1 1    4    9   54 f  172.649   1.7178  298.087   4.2231  296.934   8.5161  299.221   8.3774  172.318   2.4536  172.980   2.4048 -0.6624603 3.435551 
1 1 1    4    9   55 o  130.880   1.5703  171.276   2.9306  169.371   5.7830  173.233   5.9414  130.143   2.2031  131.618   2.2381 -1.475357 3.140500 
1 1 1    4    9   56 o   96.508   1.4947   93.114   2.0609   92.023   4.0204   94.261   4.2283   95.929   2.0731   97.088   2.1537 -1.159454 2.989333 
1 1 1    4    9   57 f   16.657   4.6268   2.8056   1.2846   1.9508   2.4558   3.7431   2.6935   13.967   7.0248   19.347   6.0233 -5.380106 9.253532 
1 1 1    4    9   58 o   82.158   1.6354   67.512   1.9250   66.970   3.9412   68.030   3.7629   81.835   2.3736   82.480   2.2504 -0.6448364 3.270800 
1 1 1    4    9   59 o   17.366   4.9502   3.0389   1.4410   2.7925   3.1391   3.2480   2.6637   16.711   7.6440   18.022   6.2919 -1.311466 9.900465 
1 1 1    4    9   60 o   55.394   2.4886   30.730   2.0077   32.866   4.0006   28.578   4.0303   57.329   3.3890   53.459   3.6452 3.870232 4.977240 
1 1 1    4    9   61 o   3.4829   15.484  -0.5381   2.6642   0.4852   4.1392  -2.3865   7.4763   6.9658   14.539   0.0000   27.343 6.965758 30.96782 
1 1 1    4    9   62 o   47.501   2.9017   22.597   2.0294   23.706   3.9907   21.449   4.1293   48.689   3.9388   46.313   4.2620 2.376534 5.803312 
1 1 1    4    9   63 o   48.214   2.9887   23.246   2.1262   24.419   4.3075   22.102   4.1986   49.416   4.1815   47.013   4.2714 2.402977 5.977434 
1 1 1    4    9   64 o   39.070   3.3463   15.334   1.9467   16.379   3.7233   14.190   4.0798   40.470   4.3647   37.670   5.0735 2.800644 6.692614 
1 1 1    4    9   65 o   13.361   12.066   2.3501   2.7385   0.9110   9.2984   2.9509   3.8817   9.5447   22.407   17.178   8.9611 -7.633490 24.13280 
1 1 1    4    9   66 o   59.490   2.8609   35.260   2.4608   36.877   5.4661   33.936   4.4759   60.726   4.3452   58.254   3.7227 2.471848 5.721835 
1 1 1    4   10    0 o   75.909   0.9979   57.622   1.5250   57.622   1.5250   57.622   1.5250   75.909   0.9979   75.909   0.9979 -0.000000 0.000000 
1 1 1    4   10    1 o   46.870   0.5886   21.965   0.3935   21.785   0.7724   22.152   0.8021   46.675   0.8202   47.066   0.8445 -0.3908577 1.177271 
1 1 1    4   10    2 o  222.131   1.5043  493.419   4.7481  492.932   9.4469  493.912   9.5459  222.021   2.1174  222.241   2.1374 -0.2206573 3.008598 
1 1 1    4   10    3 o   80.623   0.7485   64.990   0.8589   64.019   1.6933   65.990   1.7428   80.012   1.0513   81.234   1.0657 -1.222099 1.496968 
1 1 1    4   10    4 o  113.493   0.8729  128.805   1.4086  128.642   2.8123  128.969   2.8222  113.421   1.2331  113.564   1.2358 -0.1439667 1.745763 
1 1 1    4   10    5 o  256.849   1.7182  659.628   6.2696  668.581   12.705  650.905   12.378  258.569   2.4452  255.128   2.4144 3.440903 3.436325 
1 1 1    4   10    6 f   75.462   0.6777   56.936   0.7277   57.919   1.4755   55.978   1.4358   76.105   0.9633   74.819   0.9535 1.286003 1.355359 
1 1 1    4   10    7 o   67.201   0.6005   45.159   0.5743   45.026   1.1388   45.294   1.1586   67.102   0.8432   67.301   0.8553 -0.1989288 1.201097 
1 1 1    4   10    8 o  309.511   2.0670  957.940   9.0900  951.423   18.062  964.544   18.300  308.451   2.9141  310.571   2.9323 -2.119598 4.134027 
1 1 1    4   10    9 o   70.114   0.6377   49.121   0.6351   48.126   1.2180   50.205   1.3269   69.373   0.8724   70.856   0.9302 -1.482941 1.275308 
1 1 1    4   10   10 o   95.700   0.7768   91.557   1.0558   90.716   2.0399   92.459   2.1884   95.245   1.0649   96.155   1.1313 -0.9105606 1.553675 
1 1 1    4   10   11 o  305.567   2.0984  933.822   9.1017  937.748   17.745  929.687   18.686  306.227   2.8838  304.908   3.0489 1.318939 4.196703 
1 1 1    4   10   12 o  223.355   1.6821  498.978   5.3311  501.794   10.308  495.962   11.041  224.008   2.2892  222.702   2.4653 1.305664 3.364226 
1 1 1    4   10   13 o   99.326   0.9719   98.812   1.3697  102.143   2.6439   95.231   2.8420  101.066   1.2997   97.587   1.4454 3.479378 1.943816 
1 1 1    4   10   14 o  254.578   1.8253  648.282   6.5557  650.687   12.259  645.518   14.091  255.086   2.3917  254.070   2.7581 1.015228 3.650692 
1 1 1    4   10   15 o  397.676   3.3891  1581.48   18.899  1581.71   34.411  1581.21   41.927  397.707   4.3029  397.644   5.2374 0.6347656E-01 6.778290 
1 1 1    4   10   16 o   56.245   1.2966   31.698   1.0419   32.688   1.9805   30.598   2.1983   57.173   1.7065   55.316   1.9526 1.857430 2.593248 
1 1 1    4   10   17 o   40.164   0.9341   15.994   0.5164   15.349   0.8714   16.933   1.2675   39.177   1.0968   41.150   1.5123 -1.972412 1.868167 
1 1 1    4   10   18 o  109.566   1.0315  120.096   1.5884  120.591   2.9113  119.502   3.4955  109.814   1.3177  109.317   1.5873 0.4970856 2.062935 
1 1 1    4   10   19 o  129.357   1.1910  167.456   2.1673  168.737   3.9907  165.935   4.7433  129.899   1.5271  128.816   1.8281 1.083206 2.382030 
1 1 1    4   10   20 o  130.808   1.5129  171.316   2.8169  180.075   5.5751  162.370   5.6939  134.192   2.0614  127.424   2.2150 6.767731 3.025821 
1 1 1    4   10   21 o  269.999   2.0141  729.195   7.7136  734.194   14.883  723.816   16.012  270.960   2.7326  269.038   2.9595 1.921814 4.028165 
1 1 1    4   10   22 o  100.887   1.1764  101.824   1.6741  102.282   3.0896  101.282   3.6540  101.134   1.5161  100.639   1.7993 0.4956818 2.352876 
1 1 1    4   10   23 o  172.474   1.8297  297.443   4.4634  297.042   8.3378  297.904   9.6053  172.349   2.4021  172.599   2.7605 -0.2497559 3.659306 
1 1 1    4   10   24 o  170.135   1.6022  289.704   3.8153  291.784   6.9119  287.140   8.5161  170.817   2.0113  169.452   2.4945 1.364883 3.204349 
1 1 1    4   10   25 o   76.522   1.1293   58.067   1.1787   55.850   1.9805   61.326   2.9113   74.733   1.3135   78.311   1.8373 -3.578087 2.258503 
1 1 1    4   10   26 o  175.327   1.6778  307.513   4.0946  308.361   7.2981  306.430   9.3281  175.602   2.0659  175.051   2.6444 0.5506744 3.355691 
1 1 1    4   10   27 o  258.303   2.2785  666.353   8.2256  659.510   14.774  674.948   18.557  256.809   2.8606  259.798   3.5472 -2.988342 4.556963 
1 1 1    4   10   28 o  165.593   1.4328  274.295   3.3657  276.158   6.4564  272.267   7.0307  166.180   1.9314  165.005   2.1169 1.175064 2.865536 
1 1 1    4   10   29 o   52.031   1.3338   26.708   0.9510   15.418   1.6537   41.986   2.2379   39.266   2.0522   64.797   1.7045 -25.53094 2.667690 
1 1 1    4   10   30 o  112.743   1.0182  127.105   1.6338  127.919   3.2975  126.305   3.2381  113.101   1.4485  112.386   1.4315 0.7158279 2.036493 
1 1 1    4   10   31 f  101.712   1.0440  103.457   1.5126  104.540   3.0202  102.371   3.0301  102.245   1.4664  101.179   1.4865 1.066055 2.088097 
1 1 1    4   10   32 o  127.808   1.2329  163.505   2.2387  167.905   4.3571  158.854   4.6046  129.578   1.6705  126.037   1.8136 3.540787 2.465721 
1 1 1    4   10   33 o  117.399   1.1447  137.827   1.9136  138.168   3.8223  137.485   3.8322  117.545   1.6148  117.254   1.6229 0.2910004 2.289431 
1 1 1    4   10   34 f  267.632   2.5481  716.185   9.7079  725.737   19.656  706.863   19.181  269.395   3.6239  265.869   3.5831 3.526093 5.096147 
1 1 1    4   10   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   36 o   45.948   2.7313   0.0000   0.0000  ?   ?    21.112   2.5845  ?   ?    45.948   2.7313      ?      ? 
1 1 1    4   10   37 o  149.692   1.2798  224.078   2.7256  223.458   5.4661  224.695   5.4364  149.485   1.8173  149.898   1.8025 -0.4134521 2.559609 
1 1 1    4   10   38 o   59.827   0.9663   35.793   0.8268   35.748   1.6636   35.837   1.6438   59.789   1.3754   59.864   1.3576 -0.7448196E-01 1.932533 
1 1 1    4   10   39 o  132.323   1.1348  175.093   2.1363  175.302   4.3075  174.886   4.2382  132.402   1.6168  132.245   1.5928 0.1571503 2.269629 
1 1 1    4   10   40 f  149.394   1.2174  223.149   2.5865  226.785   5.2483  219.615   5.0997  150.594   1.7326  148.194   1.7108 2.399475 2.434838 
1 1 1    4   10   41 o  166.538   1.3514  277.364   3.2009  281.020   6.3970  273.703   6.4069  167.637   1.8972  165.440   1.9251 2.197052 2.702888 
1 1 1    4   10   42 o   82.767   0.9566   68.502   1.1289   69.139   2.2677   67.871   2.2478   83.150   1.3526   82.384   1.3531 0.7657089 1.913242 
1 1 1    4   10   43 o   75.169   1.3787   56.496   1.4789   56.374   2.8123   56.632   3.1193   75.083   1.8500   75.254   2.0447 -0.1712570 2.757407 
1 1 1    4   10   44 o  158.973   1.4584  252.725   3.3000  253.086   6.5950  252.363   6.6049  159.087   2.0594  158.859   2.0654 0.2273560 2.916724 
1 1 1    4   10   45 o   78.905   1.4607   62.262   1.6512   62.930   3.2975   61.593   3.3074   79.328   2.0519   78.481   2.0796 0.8471146 2.921429 
1 1 1    4   10   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   48 o   84.558   1.1036   71.479   1.3312   70.337   2.6043   72.674   2.7232   83.867   1.5385   85.249   1.5825 -1.381874 2.207126 
1 1 1    4   10   49 o   68.228   1.2679   46.540   1.2262   46.422   2.2577   46.680   2.6836   68.134   1.6372   68.323   1.9364 -0.1886749 2.535770 
1 1 1    4   10   50 o   64.543   1.3928   41.026   1.2522   46.145   3.0202   37.401   2.1389   67.930   2.1878   61.157   1.7244 6.773590 2.785695 
1 1 1    4   10   51 o   55.770   1.1611   31.121   0.9199   31.321   1.7032   30.886   2.0003   55.965   1.5015   55.575   1.7714 0.3906250 2.322162 
1 1 1    4   10   52 o   75.789   1.2638   57.502   1.3613   58.394   2.5647   56.493   2.9014   76.416   1.6601   75.162   1.9059 1.254311 2.527549 
1 1 1    4   10   53 o   93.272   1.3344   87.154   1.7680   89.726   3.3668   84.309   3.7233   94.724   1.7608   91.820   2.0056 2.903664 2.668874 
1 1 1    4   10   54 o   63.663   1.2727   40.590   1.1550   41.521   2.1884   39.550   2.4459   64.437   1.6763   62.889   1.9154 1.547672 2.545384 
1 1 1    4   10   55 o  108.688   1.3571  118.089   2.0874  117.571   3.8817  118.690   4.5155  108.430   1.7754  108.945   2.0530 -0.5147552 2.714241 
1 1 1    4   10   56 o   83.152   1.4024   69.204   1.6483   69.832   3.0301   68.455   3.6144   83.565   1.7938   82.738   2.1561 0.8276672 2.804746 
1 1 1    4   10   57 o   49.969   1.5605   25.027   1.1148   25.657   2.0696   24.291   2.4162   50.653   2.0033   49.285   2.3931 1.367378 3.120938 
1 1 1    4   10   58 o   6.2936   5.5008   0.3912   0.5902   1.5844   1.6438  -0.2773   0.9209   12.587   5.3799   0.0000   9.5965 12.58723 11.00163 
1 1 1    4   10   59 o   29.979   1.7781   9.2844   0.7322   10.497   1.2576   7.5951   1.7527   32.398   1.8860   27.559   3.0150 4.839088 3.556267 
1 1 1    4   10   60 o   35.327   1.5535   12.573   0.7708   13.081   1.3467   11.893   1.8022   36.168   1.8162   34.486   2.5209 1.681850 3.106973 
1 1 1    4   10   61 o   35.032   1.9834   12.177   1.0092   11.269   1.8121   13.319   2.2776   33.569   2.5985   36.495   2.9973 -2.925606 3.966882 
1 1 1    4   10   62 o   19.586   2.5738   4.5776   0.5839   2.2875   1.6933   5.7830   0.8912   15.124   4.8275   24.048   1.7866 -8.923542 5.147527 
1 1 1    4   10   63 o   37.066   4.4104   13.727   2.4805   13.596   4.5551   13.883   5.4463   36.873   5.7314   37.260   6.7052 -0.3873711 8.820890 
1 1 1    4   10   64 o   43.326   4.6119   18.864   2.8844   19.260   4.8720   18.290   7.0703   43.886   5.2381   42.767   7.5923 1.119911 9.223878 
1 1 1    4   11    0 f   32.414   1.1851   10.506   0.7823   10.506   0.7823   10.506   0.7823   32.414   1.1851   32.414   1.1851 -0.000000 0.000000 
1 1 1    4   11    1 o   61.306   0.6576   37.582   0.5740   37.481   1.1190   37.689   1.1784   61.221   0.9072   61.391   0.9524 -0.1696014 1.315256 
1 1 1    4   11    2 o   97.648   0.7471   95.337   1.0370   94.271   2.0399   96.440   2.1092   97.093   1.0449   98.204   1.0681 -1.110428 1.494172 
1 1 1    4   11    3 o  195.603   1.3404  382.594   3.7256  385.154   7.4961  380.064   7.4070  196.253   1.9006  194.952   1.8905 1.301071 2.680744 
1 1 1    4   11    4 o  132.624   0.9956  175.757   1.8723  172.767   3.5748  179.045   3.9313  131.441   1.3529  133.808   1.4610 -2.366882 1.991191 
1 1 1    4   11    5 o  130.110   1.0209  169.267   1.8886  171.401   3.8223  167.182   3.7332  130.920   1.4517  129.299   1.4357 1.621109 2.041738 
1 1 1    4   11    6 o   34.366   0.8511   11.809   0.4208   12.200   0.8516   11.427   0.8318   34.928   1.1985   33.804   1.2087 1.123756 1.702182 
1 1 1    4   11    7 o  154.611   1.1174  239.015   2.4553  241.787   4.9809  236.321   4.8423  155.495   1.5935  153.727   1.5670 1.767700 2.234844 
1 1 1    4   11    8 o   79.134   0.6797   62.644   0.7650   64.633   1.5250   60.642   1.5349   80.395   0.9429   77.873   0.9793 2.521461 1.359470 
1 1 1    4   11    9 o  139.265   1.2602  193.948   2.4979  193.008   4.9908  194.889   5.0007  138.927   1.7847  139.603   1.7797 -0.6754913 2.520442 
1 1 1    4   11   10 o  332.375   2.5422  1104.70   12.014  1110.53   24.162  1098.95   23.895  333.245   3.6057  331.504   3.5846 1.741394 5.084334 
1 1 1    4   11   11 o   36.432   0.7679   13.286   0.4010   13.853   0.7922   12.705   0.8120   37.220   1.0494   35.644   1.1214 1.576469 1.535836 
1 1 1    4   11   12 o  169.617   1.4392  287.812   3.4617  290.180   6.6346  285.229   7.2387  170.347   1.9364  168.887   2.1296 1.459534 2.878339 
1 1 1    4   11   13 o  209.060   1.7011  437.642   5.0101  444.499   9.3281  429.685   10.823  210.831   2.2007  207.288   2.5945 3.542999 3.402114 
1 1 1    4   11   14 o  172.206   1.3220  296.804   3.2160  300.498   6.0603  292.626   6.8525  173.349   1.7393  171.063   1.9913 2.285751 2.643937 
1 1 1    4   11   15 o  124.865   0.9901  155.850   1.7401  155.161   3.2084  156.666   3.8025  124.564   1.2813  125.166   1.5099 -0.6027145 1.980244 
1 1 1    4   11   16 o   52.834   0.8197   27.929   0.6037   28.024   1.0695   27.806   1.3863   52.938   1.0007   52.731   1.2985 0.2061653 1.639366 
1 1 1    4   11   17 f  126.790   1.0809  160.848   1.9474  164.113   3.8124  157.438   3.9808  128.106   1.4794  125.474   1.5764 2.631996 2.161887 
1 1 1    4   11   18 o   74.577   0.9308   55.709   0.9860   57.444   1.8914   53.820   2.0597   75.792   1.2376   73.362   1.3906 2.429893 1.861596 
1 1 1    4   11   19 o  104.616   1.0535  109.521   1.5638  110.976   2.9905  107.926   3.2777  105.345   1.4100  103.888   1.5657 1.457672 2.107003 
1 1 1    4   11   20 o   65.460   0.9872   42.019   0.8997   59.107   2.0993   29.202   1.5745   76.881   1.3534   54.039   1.4377 22.84232 1.974474 
1 1 1    4   11   21 o   24.907   1.2165   6.2013   0.4425   6.2682   0.9209   6.1395   0.8516   25.036   1.7762   24.778   1.6627 0.2584209 2.432960 
1 1 1    4   11   22 o  158.585   1.2306  251.479   2.7750  253.680   5.5949  249.313   5.5057  159.273   1.7468  157.896   1.7339 1.376846 2.461269 
1 1 1    4   11   23 o   73.605   0.9082   54.296   0.9490   56.473   1.8220   51.928   1.9805   75.149   1.2027   72.061   1.3613 3.087563 1.816470 
1 1 1    4   11   24 o   44.591   0.9152   19.918   0.5841   21.003   1.1487   18.795   1.1883   45.829   1.2365   43.353   1.3495 2.476101 1.830335 
1 1 1    4   11   25 o   74.619   0.8495   55.682   0.9036   55.216   1.8121   56.147   1.8022   74.307   1.2095   74.931   1.1931 -0.6237259 1.698941 
1 1 1    4   11   26 o   66.846   0.9828   44.570   0.9328   46.393   2.0201   43.006   1.7329   68.112   1.4671   65.579   1.3082 2.533165 1.965655 
1 1 1    4   11   27 o   99.485   1.2470   98.968   1.7700   99.945   3.5649   98.004   3.5154   99.972   1.7673   98.997   1.7598 0.9754639 2.494074 
1 1 1    4   11   28 f  116.138   1.0397  134.881   1.7174  134.891   3.3668  134.871   3.5055  116.142   1.4405  116.134   1.4995 0.8522034E-02 2.079348 
1 1 1    4   11   29 o  164.898   1.6880  271.145   3.9241  281.050   8.6547  262.929   7.1792  167.645   2.5617  162.151   2.1988 5.494736 3.375964 
1 1 1    4   11   30 o   19.986   2.5746   5.1730   0.5826   7.9516   1.0100   1.3863   1.3764   28.199   1.7374   11.774   4.8473 16.42436 5.149272 
1 1 1    4   11   31 o   0.0000   10.329  -7.0147   1.0311  -6.8624   2.5251  -7.1198   1.7428   0.0000   15.891   0.0000   13.202 0.000000 20.65899 
1 1 1    4   11   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11   34 o  197.132   2.0294  388.604   5.6987  387.342   11.348  389.878   11.447  196.810   2.8622  197.453   2.8777 -0.6429749 4.058769 
1 1 1    4   11   35 o   48.168   0.8896   23.179   0.6130   22.528   1.1784   23.885   1.2774   47.464   1.2255   48.872   1.2899 -1.408234 1.779245 
1 1 1    4   11   36 f  147.471   1.2965  217.466   2.7205  215.635   5.3968  219.328   5.4859  146.845   1.8262  148.097   1.8407 -1.252304 2.592930 
1 1 1    4   11   37 o   57.869   0.9213   33.482   0.7622   33.906   1.5547   33.074   1.4953   58.229   1.3200   57.510   1.2856 0.7186890 1.842630 
1 1 1    4   11   38 o   58.943   0.9049   34.717   0.7613   35.530   1.5844   33.965   1.4656   59.607   1.3145   58.280   1.2441 1.327187 1.809890 
1 1 1    4   11   39 o   44.568   1.0771   19.904   0.6865   19.181   1.4458   20.557   1.3071   43.796   1.6206   45.340   1.4192 -1.544189 2.154177 
1 1 1    4   11   40 o   77.921   0.9886   60.717   1.0991   60.722   2.2082   60.712   2.1884   77.924   1.4043   77.918   1.3919 0.6362915E-02 1.977199 
1 1 1    4   11   41 o  106.378   1.0540  113.160   1.5967  114.076   3.2084  112.254   3.1787  106.806   1.4915  105.950   1.4896 0.8563995 2.107999 
1 1 1    4   11   42 o   99.206   1.0282   98.398   1.4528  100.153   2.9509   96.697   2.8618  100.076   1.4636   98.335   1.4445 1.741806 2.056417 
1 1 1    4   11   43 o   87.572   1.0899   76.689   1.3616   78.071   2.7331   75.318   2.7133   88.358   1.5333   86.786   1.5494 1.571777 2.179794 
1 1 1    4   11   44 o   84.076   4.3700   70.071   4.7104   68.653   7.1990   72.753   13.626   82.857   4.2360   85.295   7.6448 -2.438019 8.739911 
1 1 1    4   11   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11   46 o  125.642   1.5745  157.862   2.8219  158.161   5.5850  157.557   5.7038  125.762   2.2012  125.522   2.2518 0.2403793 3.148959 
1 1 1    4   11   47 o   93.840   1.6498   87.731   2.1984   92.419   4.8225   83.804   4.0402   96.135   2.4763   91.545   2.1807 4.590324 3.299614 
1 1 1    4   11   48 o   80.793   1.0009   65.264   1.1533   64.564   2.2677   65.990   2.3469   80.352   1.3989   81.234   1.4319 -0.8824768 2.001811 
1 1 1    4   11   49 o   23.672   1.5764   5.6081   0.5518   5.4562   1.1289   5.7533   1.0794   23.359   2.3029   23.986   2.1533 -0.6274681 3.152789 
1 1 1    4   11   50 o   85.618   1.4327   73.286   1.7548   70.990   3.4559   75.654   3.5649   84.256   2.0265   86.980   2.0257 -2.723755 2.865310 
1 1 1    4   11   51 o   68.605   1.3279   44.703   1.1682   38.778   1.7725   56.157   3.4262   62.272   1.4073   74.938   2.2522 -12.66582 2.655747 
1 1 1    4   11   52 o   83.728   1.0651   70.106   1.2724   69.584   2.5548   70.624   2.5350   83.417   1.5175   84.038   1.4950 -0.6209106 2.130223 
1 1 1    4   11   53 o   12.125   3.0774   1.4751   0.6122   1.5151   1.1091   1.4259   1.3665   12.309   3.8904   11.941   4.7694 0.3675098 6.154862 
1 1 1    4   11   54 o  128.226   1.4026  164.453   2.5617  166.410   5.0502  162.439   5.1988  129.000   1.9428  127.452   2.0234 1.548393 2.805152 
1 1 1    4   11   55 o   18.806   2.7176   3.5313   0.7924   2.9311   1.5052   4.1986   1.6735   17.120   3.9420   20.491   3.7419 -3.370045 5.435192 
1 1 1    4   11   56 o   18.443   2.3839   3.4019   0.6777   3.4163   1.3170   3.3866   1.3962   18.483   3.2729   18.403   3.4670 0.8053780E-01 4.767819 
1 1 1    4   11   57 o   68.417   1.2527   46.696   1.2228   44.699   2.2974   48.967   2.6142   66.858   1.6966   69.977   1.8436 -3.119049 2.505470 
1 1 1    4   11   58 o   10.221   4.9383   1.1309   0.5578   4.1788   1.6933  -0.3664   0.8318   20.442   3.7903   0.0000   9.1203 20.44215 9.876575 
1 1 1    4   11   59 o   18.833   2.9747   3.5194   0.8607   3.3371   1.5052   3.7629   2.0102   18.268   3.7374   19.398   4.6290 -1.130472 5.949482 
1 1 1    4   11   60 o   26.280   2.2647   6.9328   0.8863   7.3080   1.6834   6.5158   1.8716   27.033   2.9524   25.526   3.4349 1.507235 4.529328 
1 1 1    4   11   61 o   38.117   3.1050   14.642   1.7539   16.487   3.4163   12.695   3.6045   40.605   4.0089   35.630   4.7426 4.974930 6.209946 
1 1 1    4   11   62 o   18.043   5.5884   3.3005   1.7090   4.5056   3.5946   2.2082   3.2579   21.226   7.2344   14.860   8.5196 6.366250 11.17678 
1 1 1    4   11   63 o   52.427   3.0466   27.442   2.3481   29.707   4.8918   25.350   4.5155   54.504   4.3166   50.349   4.3005 4.155388 6.093241 
1 1 1    4   12    0 o  359.887   3.8304  1295.19   27.717  1295.19   27.717  1295.19   27.717  359.887   3.8304  359.887   3.8304 -0.000000 0.000000 
1 1 1    4   12    1 o  224.750   1.5109  505.126   4.8248  504.983   9.6053  505.270   9.6945  224.718   2.1271  224.782   2.1462 -0.6388855E-01 3.021704 
1 1 1    4   12    2 o  156.583   1.1212  245.179   2.4953  244.391   4.9611  245.976   5.0205  156.330   1.5788  156.836   1.5925 -0.5059204 2.242429 
1 1 1    4   12    3 o  202.699   1.5111  410.858   4.3545  415.317   8.7537  406.444   8.6646  203.793   2.1365  201.605   2.1376 2.188599 3.022229 
1 1 1    4   12    4 o  143.842   1.3212  206.850   2.6986  205.594   5.1790  208.218   5.6345  143.385   1.7947  144.298   1.9393 -0.9121704 2.642366 
1 1 1    4   12    5 o   76.529   0.9158   58.549   0.9932   58.286   1.8617   58.850   2.1290   76.345   1.2097   76.714   1.3753 -0.3687744 1.831594 
1 1 1    4   12    6 o  115.772   1.0316  133.932   1.6627  133.207   2.9608  134.861   3.7926  115.415   1.2756  116.130   1.6216 -0.7142029 2.063209 
1 1 1    4   12    7 o   67.511   0.9469   45.433   0.8936   44.392   1.5844   46.779   2.0498   66.628   1.1786   68.395   1.4824 -1.767464 1.893834 
1 1 1    4   12    8 o  274.313   2.5572  752.779   9.5500  754.227   16.299  750.731   23.063  274.632   2.9516  273.995   4.1768 0.6371765 5.114442 
1 1 1    4   12    9 o   75.388   0.8492   56.932   0.9036   58.097   1.6834   55.582   1.9508   76.222   1.0964   74.553   1.2970 1.668190 1.698341 
1 1 1    4   12   10 o  181.918   1.3640  330.926   3.5275  333.889   7.1099  328.007   7.0010  182.726   1.9353  181.110   1.9226 1.616684 2.727937 
1 1 1    4   12   11 o  122.978   1.0305  150.879   1.7930  157.022   3.8619  145.555   3.3470  125.309   1.5316  120.646   1.3792 4.662224 2.061096 
1 1 1    4   12   12 o  133.526   1.1194  178.204   2.1250  182.571   4.3670  174.064   4.1392  135.119   1.6064  131.934   1.5595 3.185196 2.238859 
1 1 1    4   12   13 o  154.636   1.3555  238.957   2.9809  248.907   6.1296  229.538   5.8028  157.768   1.9308  151.505   1.9031 6.262787 2.711037 
1 1 1    4   12   14 o  197.550   1.4957  390.063   4.1897  394.848   8.7834  385.699   8.0110  198.708   2.1980  196.392   2.0291 2.315826 2.991362 
1 1 1    4   12   15 o   47.447   0.7812   22.500   0.5281   22.756   1.1190   22.271   1.0001   47.703   1.1588   47.192   1.0480 0.5113220 1.562410 
1 1 1    4   12   16 o  147.857   1.3946  217.985   2.9139  227.498   6.3474  209.911   5.3869  150.830   2.0897  144.883   1.8473 5.947189 2.789128 
1 1 1    4   12   17 o  125.601   1.1471  157.687   2.0463  159.538   4.2679  155.983   3.9313  126.308   1.6783  124.893   1.5641 1.415192 2.294145 
1 1 1    4   12   18 o  158.410   1.2189  250.907   2.7446  252.977   5.5850  248.907   5.3968  159.052   1.7461  157.768   1.7012 1.284592 2.437820 
1 1 1    4   12   19 o  153.014   1.3111  234.128   2.8543  237.331   5.7335  230.954   5.6840  154.055   1.8497  151.972   1.8587 2.083847 2.622285 
1 1 1    4   12   20 o   84.130   0.9414   70.775   1.1288   72.763   2.2776   68.822   2.2379   85.301   1.3247   82.959   1.3380 2.342300 1.882877 
1 1 1    4   12   21 o  109.565   0.9372  120.012   1.4592  121.196   3.0103  118.898   2.8321  110.089   1.3588  109.040   1.2910 1.048409 1.874334 
1 1 1    4   12   22 o  109.582   0.9242  120.082   1.4407  120.027   2.9014  120.136   2.8618  109.557   1.3162  109.607   1.2978 -0.4969788E-01 1.848458 
1 1 1    4   12   23 o  148.461   1.2263  220.429   2.5818  220.873   4.9413  219.942   5.4067  148.618   1.6532  148.305   1.8118 0.3134918 2.452686 
1 1 1    4   12   24 o   36.635   1.6317   13.461   0.8684   12.507   1.7824   14.368   1.6933   35.365   2.4362   37.906   2.1714 -2.540794 3.263402 
1 1 1    4   12   25 o  118.307   1.0776  139.937   1.8140  141.842   3.6936  138.099   3.5649  119.098   1.5407  117.516   1.5071 1.581955 2.155248 
1 1 1    4   12   26 o  140.389   1.2281  197.091   2.4533  197.692   4.9215  196.493   4.8918  140.603   1.7394  140.176   1.7341 0.4267273 2.456157 
1 1 1    4   12   27 o   61.203   1.0847   37.442   0.9500   38.164   1.9508   36.758   1.8518   61.777   1.5592   60.628   1.5084 1.148758 2.169406 
1 1 1    4   12   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12   30 o  163.855   1.8477  267.614   4.2645  278.109   9.4766  259.027   7.7536  166.766   2.8175  160.943   2.3910 5.822815 3.695304 
1 1 1    4   12   31 o   40.653   1.4418   16.530   0.8483   16.428   1.7527   16.626   1.6438   40.532   2.1074   40.775   1.9682 -0.2435799 2.883546 
1 1 1    4   12   32 o   48.719   1.2134   22.888   0.8215   17.963   1.3665   30.311   2.0597   42.383   1.5826   55.056   1.8398 -12.67293 2.426832 
1 1 1    4   12   33 o   83.487   0.9918   69.683   1.1804   71.040   2.4063   68.376   2.3172   84.285   1.4156   82.690   1.3894 1.595299 1.983536 
1 1 1    4   12   34 o   97.778   1.0501   95.599   1.4629   94.845   2.8915   96.370   2.9608   97.389   1.4734   98.168   1.4966 -0.7798157 2.100169 
1 1 1    4   12   35 f  182.567   1.5365  333.298   3.9904  334.909   8.0408  331.711   7.9219  183.005   2.1838  182.129   2.1620 0.8759613 3.072990 
1 1 1    4   12   36 o  160.732   1.6479  258.350   3.7728  260.988   7.5555  255.720   7.5357  161.551   2.3217  159.912   2.3391 1.638779 3.295741 
1 1 1    4   12   37 o  149.235   1.3323  222.705   2.8295  224.339   5.6939  221.091   5.6246  149.779   1.8888  148.691   1.8795 1.088211 2.664615 
1 1 1    4   12   38 o   62.561   0.9879   39.136   0.8836   39.402   1.7923   38.877   1.7428   62.771   1.4118   62.351   1.3823 0.4194527 1.975815 
1 1 1    4   12   39 o  167.777   1.4394  281.475   3.4359  284.496   6.9317  278.505   6.8129  168.670   2.0424  166.885   2.0289 1.785385 2.878854 
1 1 1    4   12   40 o  132.853   1.5547  176.124   2.9284  182.501   6.3078  170.599   5.4661  135.093   2.3148  130.613   2.0760 4.479645 3.109338 
1 1 1    4   12   41 o   24.957   14.170   0.0000   0.0000  ?   ?    6.2286   9.0805  ?   ?    24.957   14.170      ?      ? 
1 1 1    4   12   42 f  117.778   3.6269  144.133   5.6916  114.650   13.705  165.073   9.7341  107.075   6.2191  128.481   3.7339 -21.40601 7.253895 
1 1 1    4   12   43 o   66.678   1.0622   44.437   1.0108   43.868   1.9409   45.056   2.1092   66.233   1.4493   67.124   1.5532 -0.8910599 2.124359 
1 1 1    4   12   44 f   51.781   1.0763   26.812   0.7996   27.756   1.6141   25.885   1.5844   52.684   1.5102   50.877   1.5339 1.807190 2.152604 
1 1 1    4   12   45 o  141.696   1.2999  200.784   2.6217  203.217   5.2483  198.355   5.2384  142.554   1.8291  140.839   1.8476 1.715668 2.599820 
1 1 1    4   12   46 f   39.488   1.0789   15.596   0.6139   16.062   1.2279   15.131   1.2279   40.077   1.5037   38.898   1.5476 1.178623 2.157794 
1 1 1    4   12   47 o   90.601   1.4730   82.093   1.9083   82.596   3.7629   81.576   3.8718   90.882   2.0472   90.319   2.1186 0.5628815 2.946044 
1 1 1    4   12   48 o   73.611   1.2227   51.431   1.1952   67.475   3.3074   42.353   1.8716   82.143   1.9891   65.079   1.4224 17.06429 2.445342 
1 1 1    4   12   49 o   27.240   1.4193   7.4189   0.5668   7.6447   1.1487   7.1990   1.1190   27.649   2.0046   26.831   2.0099 0.8179302 2.838699 
1 1 1    4   12   50 o   33.968   1.3288   11.534   0.6558   11.913   1.3368   11.170   1.2873   34.515   1.8851   33.421   1.8734 1.093204 2.657674 
1 1 1    4   12   51 o   48.250   1.0509   23.277   0.7270   23.182   1.4061   23.380   1.5052   48.147   1.4388   48.352   1.5322 -0.2052307 2.101805 
1 1 1    4   12   52 o   37.892   1.1594   14.366   0.6324   14.200   1.3269   14.517   1.2081   37.683   1.7213   38.101   1.5537 -0.4181328 2.318825 
1 1 1    4   12   53 o   59.561   1.0882   35.477   0.9282   35.342   1.8815   35.609   1.8319   59.449   1.5619   59.673   1.5157 -0.2244453 2.176455 
1 1 1    4   12   54 o   55.006   1.0393   30.230   0.8185   29.153   1.5844   31.381   1.6933   53.993   1.4478   56.019   1.4915 -2.025276 2.078647 
1 1 1    4   12   55 o   28.789   1.2275   8.3203   0.5122   9.0112   1.0001   7.5951   1.0497   30.019   1.6220   27.559   1.8427 2.459352 2.454947 
1 1 1    4   12   56 o   56.551   1.0963   31.979   0.8887   31.262   1.7626   32.708   1.7923   55.912   1.5546   57.191   1.5461 -1.278259 2.192545 
1 1 1    4   12   57 o   30.340   1.5336   9.2121   0.6808   8.6349   1.3566   9.7935   1.3665   29.385   2.2242   31.295   2.1121 -1.909338 3.067215 
1 1 1    4   12   58 o   72.748   1.1825   52.926   1.2304   51.780   2.4558   54.077   2.4657   71.958   1.6866   73.537   1.6578 -1.578987 2.364974 
1 1 1    4   12   59 o   38.971   1.6782   15.125   0.9461   16.081   2.0696   14.319   1.7428   40.102   2.5024   37.840   2.2368 2.261456 3.356325 
1 1 1    4   12   60 f   59.689   1.4421   35.634   1.2375   35.956   2.4360   35.302   2.5152   59.963   1.9980   59.416   2.0802 0.5474701 2.884289 
1 1 1    4   12   61 o   14.508   3.6610   2.0889   0.8792   2.3964   1.9310   1.8319   1.6141   15.480   5.3220   13.535   5.0286 1.945316 7.321922 
1 1 1    4   13    0 o  125.557   1.6415  157.646   4.1491  157.646   4.1491  157.646   4.1491  125.557   1.6415  125.557   1.6415 -0.000000 0.000000 
1 1 1    4   13    1 o  118.577   0.9153  140.601   1.5402  140.693   3.1985  140.515   2.9707  118.614   1.3407  118.539   1.2465 0.7516479E-01 1.830634 
1 1 1    4   13    2 f  123.016   1.0489  151.248   1.8298  153.042   3.8520  149.625   3.4856  123.710   1.5472  122.321   1.4166 1.388573 2.097752 
1 1 1    4   13    3 o  138.757   1.1588  192.471   2.2866  197.246   4.6640  187.878   4.4858  140.444   1.6508  137.069   1.6267 3.375580 2.317556 
1 1 1    4   13    4 o   55.170   0.7588   30.485   0.5964   28.994   1.2180   31.915   1.1685   53.846   1.1194   56.494   1.0249 -2.647461 1.517673 
1 1 1    4   13    5 o   97.094   1.0673   93.878   1.4379   97.212   3.3569   91.379   2.5152   98.596   1.6879   95.593   1.3067 3.003532 2.134571 
1 1 1    4   13    6 o   14.693   1.5895   2.1679   0.3539   1.9607   0.7229   2.3667   0.6932   14.002   2.3791   15.384   2.1084 -1.381586 3.178940 
1 1 1    4   13    7 o  106.434   1.0254  113.146   1.5373  114.878   3.3767  111.699   2.8222  107.181   1.5638  105.688   1.3268 1.493256 2.050861 
1 1 1    4   13    8 o  107.432   1.2531  115.231   1.9030  117.799   4.1491  113.056   3.5154  108.535   1.8949  106.328   1.6404 2.207573 2.506294 
1 1 1    4   13    9 o   74.983   1.0427   56.211   1.1158   56.820   2.2875   55.632   2.1785   75.379   1.5023   74.587   1.4464 0.7923737 2.085427 
1 1 1    4   13   10 o  124.254   1.0646  154.049   1.8726  160.191   4.0204  148.695   3.5055  126.567   1.5784  121.940   1.4290 4.626305 2.129171 
1 1 1    4   13   11 o   77.453   0.9687   59.797   1.0532   61.821   2.3766   58.187   1.8914   78.626   1.4971   76.280   1.2298 2.346054 1.937443 
1 1 1    4   13   12 o   93.926   1.0537   88.403   1.3875   86.488   3.0796   89.973   2.5251   92.999   1.6413   94.854   1.3218 -1.855515 2.107370 
1 1 1    4   13   13 o   62.368   0.8815   38.851   0.7819   39.738   1.6636   38.065   1.4755   63.038   1.3060   61.697   1.1844 1.341648 1.763046 
1 1 1    4   13   14 o   56.759   0.8727   32.177   0.7063   33.143   1.4854   31.302   1.3467   57.570   1.2759   55.948   1.1909 1.622513 1.745317 
1 1 1    4   13   15 o   67.723   1.0080   46.037   0.9679   48.542   1.8418   43.264   2.0399   69.672   1.3095   65.775   1.5328 3.896713 2.016000 
1 1 1    4   13   16 o   67.253   0.8118   45.237   0.7748   45.096   1.6438   45.363   1.4656   67.153   1.2130   67.352   1.0793 -0.1987762 1.623650 
1 1 1    4   13   17 o   31.411   0.8795   9.8363   0.3973   10.804   0.8417   8.9716   0.7526   32.869   1.2564   29.953   1.2310 2.916121 1.758939 
1 1 1    4   13   18 o   39.122   0.8937   15.275   0.5011   14.586   0.9506   16.042   1.0596   38.192   1.2249   40.052   1.3016 -1.860394 1.787306 
1 1 1    4   13   19 o   95.380   1.0183   90.974   1.3838   92.805   2.7826   89.161   2.7529   96.336   1.4335   94.425   1.4466 1.910286 2.036602 
1 1 1    4   13   20 o  102.426   1.1192  105.018   1.6303  108.115   3.1787  101.757   3.3470  103.978   1.5175  100.875   1.6456 3.103378 2.238433 
1 1 1    4   13   21 o  117.522   1.0759  138.115   1.7998  137.614   3.6045  138.614   3.5946  117.309   1.5264  117.734   1.5168 -0.4255219 2.151862 
1 1 1    4   13   22 o  140.686   1.1382  197.922   2.2775  198.296   4.5848  197.553   4.5254  140.818   1.6186  140.553   1.6007 0.2639465 2.276465 
1 1 1    4   13   23 o  113.651   2.9282  129.773   4.7103  135.108   8.6250  123.354   10.378  116.236   3.6527  111.065   4.5776 5.171188 5.856334 
1 1 1    4   13   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13   26 o   75.579   1.2251   57.119   1.3242   57.335   2.6836   56.909   2.6142   75.720   1.7518   75.438   1.7132 0.2816925 2.450284 
1 1 1    4   13   27 o   80.453   0.9366   64.726   1.0744   64.900   2.1587   64.554   2.1389   80.561   1.3289   80.345   1.3202 0.2153931 1.873194 
1 1 1    4   13   28 o   81.196   0.9472   65.914   1.0964   67.287   2.2280   64.583   2.1587   82.029   1.3470   80.364   1.3321 1.664703 1.894427 
1 1 1    4   13   29 o   71.120   0.9441   50.564   0.9566   51.027   1.9904   50.136   1.8418   71.433   1.3799   70.807   1.2889 0.6265640 1.888177 
1 1 1    4   13   30 o  112.509   1.1370  126.554   1.8212  128.127   3.7233  125.048   3.5649  113.193   1.6329  111.825   1.5828 1.368622 2.274078 
1 1 1    4   13   31 o  252.783   1.9813  638.966   7.1219  643.943   14.349  634.061   14.141  253.760   2.8116  251.806   2.7924 1.954758 3.962635 
1 1 1    4   13   32 o  135.338   1.2389  183.166   2.3865  185.155   4.7829  181.184   4.7631  136.072   1.7463  134.605   1.7578 1.467010 2.477765 
1 1 1    4   13   33 o   26.515   1.5606   7.0262   0.6070   7.1099   1.2873   6.9515   1.1487   26.664   2.3135   26.366   2.0951 0.2987709 3.121219 
1 1 1    4   13   34 o   82.922   1.3838   68.775   1.6407   69.386   3.2183   68.138   3.3470   83.298   1.9099   82.546   2.0031 0.7523346 2.767653 
1 1 1    4   13   35 o   40.906   0.9349   16.728   0.5494   17.111   1.1190   16.359   1.0794   41.366   1.3311   40.446   1.3130 0.9198952 1.869723 
1 1 1    4   13   36 o   88.202   1.0043   77.770   1.2613   78.694   2.6043   76.902   2.4459   88.710   1.4559   87.694   1.3836 1.016045 2.008547 
1 1 1    4   13   37 o   58.812   0.9854   34.581   0.8291   35.480   1.6834   33.708   1.6339   59.565   1.3967   58.058   1.3905 1.506947 1.970829 
1 1 1    4   13   38 o   0.0000   11.700  -4.9170   1.3545  -2.7925   3.0202  -6.6445   2.4558   0.0000   17.379   0.0000   15.671 0.000000 23.40092 
1 1 1    4   13   39 o  144.091   5.2768  207.593   11.029  205.277   21.726  209.980   22.399  143.275   7.3912  144.907   7.5330 -1.632172 10.55353 
1 1 1    4   13   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13   41 f   40.676   1.5150   17.340   0.8172   20.280   1.3962   13.190   1.9706   45.033   1.5244   36.318   2.6185 8.715416 3.029960 
1 1 1    4   13   42 o   25.629   1.5778   6.5694   0.5966   6.7831   1.1982   6.3573   1.1883   26.044   2.2068   25.214   2.2555 0.8307018 3.155530 
1 1 1    4   13   43 o   60.037   0.9715   36.045   0.8343   36.104   1.6735   35.985   1.6636   60.087   1.3768   59.988   1.3710 0.9896088E-01 1.942961 
1 1 1    4   13   44 o   95.922   1.1762   91.635   1.5885   88.121   2.8717   95.984   3.5550   93.873   1.5173   97.971   1.7978 -4.098373 2.352500 
1 1 1    4   13   45 o   79.197   1.0402   62.705   1.1755   61.583   2.3073   63.871   2.3964   78.475   1.4565   79.919   1.4855 -1.444160 2.080406 
1 1 1    4   13   46 o   33.978   1.3537   11.550   0.6683   11.299   1.3566   11.794   1.3170   33.613   1.9608   34.342   1.8668 -0.7285957 2.707312 
1 1 1    4   13   47 o   29.869   1.1803   8.9226   0.5124   8.8032   1.0299   9.0409   1.0199   29.670   1.6875   30.068   1.6508 -0.3978329 2.360645 
1 1 1    4   13   48 o   86.217   1.1106   74.330   1.3665   75.308   2.7529   73.367   2.7133   86.780   1.5719   85.654   1.5695 1.125572 2.221265 
1 1 1    4   13   49 o   65.583   1.0217   43.011   0.9581   43.016   1.9211   43.006   1.9112   65.587   1.4485   65.579   1.4413 0.7545471E-02 2.043429 
1 1 1    4   13   50 o  104.238   1.1186  108.670   1.6609  107.590   3.3569  109.729   3.2876  103.725   1.6057  104.751   1.5577 -1.025978 2.237122 
1 1 1    4   13   51 o   57.125   1.1374   32.657   0.9304   31.747   1.9013   33.530   1.8220   56.345   1.6626   57.905   1.5525 -1.560127 2.274782 
1 1 1    4   13   52 o   74.825   1.0037   55.993   1.0717   55.661   2.1785   56.315   2.1092   74.607   1.4460   75.043   1.3924 -0.4367294 2.007417 
1 1 1    4   13   53 o   72.614   1.5025   47.964   1.3119   39.441   1.8716   67.940   4.3868   62.802   1.4728   82.426   2.6194 -19.62368 3.005057 
1 1 1    4   13   54 o   20.566   2.1012   4.2265   0.6522   4.9512   1.3665   3.5649   1.2477   22.251   2.8838   18.881   3.0567 3.370445 4.202362 
1 1 1    4   13   55 o   44.596   1.1187   19.880   0.7171   19.617   1.3863   20.161   1.4854   44.291   1.5383   44.901   1.6246 -0.6106300 2.237385 
1 1 1    4   13   56 o   14.217   2.6971   2.0250   0.6139   1.8518   1.2279   2.1983   1.2279   13.608   3.9410   14.827   3.6833 -1.218879 5.394294 
1 1 1    4   13   57 o   70.580   1.5396   49.777   1.5556   50.641   3.2777   48.997   2.9608   71.162   2.2669   69.998   2.0839 1.164490 3.079182 
1 1 1    4   13   58 f   55.458   1.4295   30.759   1.1412   29.598   2.2677   31.935   2.2974   54.404   2.0456   56.511   1.9974 -2.106979 2.859016 
1 1 1    4   13   59 f   62.759   1.3420   39.412   1.2079   38.124   2.4459   40.669   2.3865   61.745   1.9499   63.772   1.8444 -2.027546 2.683996 
1 1 1    4   14    0 o   77.618   1.4347   60.246   2.2478   60.246   2.2478   60.246   2.2478   77.618   1.4347   77.618   1.4347 -0.000000 0.000000 
1 1 1    4   14    1 o   54.116   0.8197   29.292   0.6334   29.509   1.2378   29.064   1.2972   54.322   1.1276   53.911   1.1900 0.4117126 1.639377 
1 1 1    4   14    2 o   92.586   0.7744   85.713   1.0199   86.923   2.0597   84.527   2.0201   93.233   1.0981   91.939   1.0921 1.294144 1.548752 
1 1 1    4   14    3 o  112.155   1.0297  125.777   1.6437  127.206   3.3173  124.374   3.2579  112.786   1.4612  111.523   1.4512 1.262589 2.059355 
1 1 1    4   14    4 o   83.719   1.0981   70.093   1.3120   69.604   2.6439   70.574   2.6043   83.429   1.5698   84.009   1.5360 -0.5795746 2.196244 
1 1 1    4   14    5 o  168.176   1.7525  282.832   4.1983  282.763   8.3279  282.902   8.4666  168.156   2.4583  168.197   2.4983 -0.4121399E-01 3.504953 
1 1 1    4   14    6 o  126.644   0.9706  160.377   1.7476  161.835   3.5253  158.943   3.4658  127.214   1.3781  126.073   1.3671 1.141594 1.941179 
1 1 1    4   14    7 o   51.037   0.8173   26.044   0.5965   26.360   1.2081   25.736   1.1784   51.342   1.1633   50.731   1.1484 0.6111794 1.634681 
1 1 1    4   14    8 o  202.876   1.6494  411.759   4.7142  409.415   10.229  413.762   8.7438  202.340   2.5121  203.411   2.1381 -1.071381 3.298799 
1 1 1    4   14    9 o   96.863   1.1665   93.366   1.5512   96.677   3.7332   91.013   2.6538   98.325   1.8804   95.401   1.3809 2.923820 2.333001 
1 1 1    4   14   10 o   45.298   0.7899   20.477   0.5110   21.587   1.0794   19.478   0.9704   46.462   1.1474   44.134   1.0861 2.328156 1.579878 
1 1 1    4   14   11 f   57.461   0.9531   32.977   0.7778   32.460   1.4458   33.579   1.6834   56.974   1.2550   57.947   1.4348 -0.9736900 1.906174 
1 1 1    4   14   12 o   73.239   1.0050   53.560   1.0437   54.790   2.2577   52.503   1.9409   74.020   1.5097   72.459   1.3271 1.561630 2.010094 
1 1 1    4   14   13 o   70.365   0.9146   49.512   0.9183   49.502   1.8121   49.522   1.8617   70.358   1.2762   70.372   1.3105 -0.1407623E-01 1.829271 
1 1 1    4   14   14 o  154.576   1.1838  238.916   2.6015  240.886   5.2681  236.994   5.1393  155.205   1.6880  153.946   1.6602 1.258804 2.367621 
1 1 1    4   14   15 o   50.921   0.7356   25.931   0.5340   25.885   1.1091   25.974   1.0299   50.877   1.0785   50.965   1.0005 -0.8750916E-01 1.471145 
1 1 1    4   14   16 o  120.233   1.1554  144.557   1.9779  145.080   3.9808  144.040   3.9313  120.449   1.6413  120.017   1.6268 0.4323883 2.310885 
1 1 1    4   14   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   21 o  131.800   1.2171  173.575   2.2773  170.529   4.3472  176.926   4.7829  130.587   1.6540  133.014   1.7859 -2.426758 2.434156 
1 1 1    4   14   22 o   70.023   0.9410   49.031   0.9407   48.948   1.8716   49.116   1.8914   69.963   1.3250   70.083   1.3366 -0.1202087 1.882070 
1 1 1    4   14   23 o  173.917   1.4400  302.466   3.5623  306.182   7.1594  298.785   7.0901  174.981   2.0340  172.854   2.0389 2.126602 2.879930 
1 1 1    4   14   24 o   26.149   1.5728   6.8295   0.6057   7.1990   1.2576   6.4861   1.1685   26.831   2.2493   25.468   2.1991 1.363268 3.145682 
1 1 1    4   14   25 o   34.094   1.2901   11.622   0.6386   11.863   1.2972   11.388   1.2576   34.443   1.8343   33.746   1.8146 0.6970634 2.580175 
1 1 1    4   14   26 o  180.519   1.5539  325.773   3.9800  328.086   8.3378  323.660   7.6149  181.132   2.2872  179.906   2.1041 1.226013 3.107761 
1 1 1    4   14   27 o   32.850   1.3863   10.769   0.6617   11.358   1.3962   10.239   1.2576   33.702   2.0114   31.999   1.9082 1.703144 2.772565 
1 1 1    4   14   28 o  102.916   1.0321  105.916   1.5123  105.926   3.0697  105.906   2.9806  102.920   1.4807  102.911   1.4381 0.9620667E-02 2.064109 
1 1 1    4   14   29 o  117.879   1.1515  139.022   1.9291  136.970   3.9808  140.951   3.7431  117.034   1.6885  118.723   1.5661 -1.688515 2.302966 
1 1 1    4   14   30 o   51.605   1.0446   26.652   0.7724   25.152   1.5448   28.153   1.5448   50.152   1.5171   53.059   1.4363 -2.907085 2.089170 
1 1 1    4   14   31 o   46.359   1.1024   21.431   0.7328   23.033   1.5547   20.003   1.3863   47.993   1.5933   44.725   1.5239 3.268150 2.204707 
1 1 1    4   14   32 o   86.604   1.0482   74.938   1.2927   76.942   2.6935   73.090   2.4855   87.716   1.5221   85.492   1.4415 2.223923 2.096357 
1 1 1    4   14   33 o   0.0000   7.6436  -3.2498   0.5842  -3.4658   1.1586  -3.0301   1.1784   0.0000   10.764   0.0000   10.855 0.000000 15.28714 
1 1 1    4   14   34 o  104.860   1.1343  109.981   1.6909  109.293   3.5154  110.620   3.2579  104.543   1.6680  105.176   1.5375 -0.6327133 2.268527 
1 1 1    4   14   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   36 o  137.228   6.8777  188.314   19.349  188.314   19.349  ?   ?   137.228   6.8777  ?   ?       ?      ? 
1 1 1    4   14   37 o   37.529   1.4530   14.071   0.7907   13.745   1.5151   14.428   1.6537   37.074   1.9899   37.984   2.1178 -0.9103203 2.906005 
1 1 1    4   14   38 o   73.596   1.0714   54.056   1.1218   56.137   2.3964   52.225   2.1092   74.924   1.5825   72.267   1.4449 2.657394 2.142878 
1 1 1    4   14   39 o   0.0000   6.2936  -0.3070   0.3961  -0.2278   0.7922  -0.3862   0.7922   0.0000   8.9005   0.0000   8.9005 0.000000 12.58723 
1 1 1    4   14   40 o   43.910   1.1903   19.296   0.7523   18.725   1.5349   19.844   1.4755   43.273   1.7386   44.547   1.6264 -1.274162 2.380689 
1 1 1    4   14   41 o   32.831   1.2867   10.779   0.6139   10.774   1.2378   10.784   1.2180   32.823   1.8343   32.839   1.8049 -0.1507950E-01 2.573390 
1 1 1    4   14   42 f   90.800   1.0840   82.446   1.4036   82.774   2.8222   82.121   2.7925   90.980   1.5380   90.620   1.5279 0.3598938 2.167904 
1 1 1    4   14   43 o   49.201   1.0202   24.186   0.7197   25.370   1.4854   23.073   1.3962   50.369   1.4535   48.034   1.4320 2.334652 2.040455 
1 1 1    4   14   44 o   65.188   1.0829   42.462   1.0085   41.511   1.9409   43.491   2.0993   64.429   1.4890   65.948   1.5729 -1.519043 2.165895 
1 1 1    4   14   45 f   70.245   1.0725   49.344   1.0768   49.344   2.1686   49.344   2.1389   70.245   1.5270   70.245   1.5063 0.000000 2.144943 
1 1 1    4   14   46 o   86.524   1.1266   74.807   1.3895   72.921   2.6836   76.833   2.8816   85.394   1.5571   87.654   1.6286 -2.260323 2.253185 
1 1 1    4   14   47 o   66.741   1.0173   44.500   0.9684   43.442   1.8518   45.660   2.0300   65.910   1.3901   67.572   1.4858 -1.661743 2.034655 
1 1 1    4   14   48 f   79.134   1.0845   62.623   1.2254   62.959   2.4459   62.286   2.4558   79.347   1.5266   78.922   1.5408 0.4254532 2.168992 
1 1 1    4   14   49 o   34.333   1.4721   11.801   0.7352   10.932   1.4656   12.675   1.4755   33.064   2.1466   35.602   2.0151 -2.538113 2.944225 
1 1 1    4   14   50 o   64.880   1.0615   42.091   0.9852   41.729   1.9508   42.462   1.9904   64.598   1.4927   65.162   1.5098 -0.5647202 2.123086 
1 1 1    4   14   51 o   22.714   1.7891   5.1598   0.6063   5.1889   1.1883   5.1294   1.2378   22.779   2.4739   22.648   2.5851 0.1307907 3.578167 
1 1 1    4   14   52 o   9.0795   5.2607   1.1331   0.5424   3.2975   1.1586  -0.7724   1.0199   18.159   2.9504   0.0000   10.099 18.15902 10.52139 
1 1 1    4   14   53 o   39.713   1.1701   15.763   0.6704   15.319   1.3071   16.230   1.3764   39.140   1.6356   40.287   1.6735 -1.147007 2.340102 
1 1 1    4   14   54 o   11.528   3.1257   1.3672   0.5915   1.6537   1.1091   1.0398   1.2675   12.860   3.7620   10.197   4.9928 2.662808 6.251461 
1 1 1    4   14   55 o   56.129   1.4021   31.506   1.1210   31.490   2.4459   31.519   2.0696   56.116   2.1386   56.142   1.8139 -0.2646255E-01 2.804229 
1 1 1    4   14   56 o   41.740   1.6841   17.414   1.0214   17.725   2.1092   17.121   1.9805   42.101   2.4345   41.378   2.3277 0.7235870 3.368248 
1 1 1    4   14   57 o   36.483   1.9621   13.551   1.0163   11.606   2.2677   15.131   1.8418   34.067   3.1798   38.898   2.2995 -4.831406 3.924171 
1 1 1    4   15    0 o   0.0000   10.991  -4.5056   1.2081  -4.5056   1.2081  -4.5056   1.2081   0.0000   10.991   0.0000   10.991 -0.000000 0.000000 
1 1 1    4   15    1 o   40.598   1.1913   16.483   0.6981   16.725   1.3962   16.240   1.3962   40.896   1.6728   40.299   1.6966 0.5975952 2.382637 
1 1 1    4   15    2 o   30.538   2.2529   9.5896   0.9021   10.259   1.4259   8.4368   2.4558   32.029   2.1536   29.046   3.9578 2.983250 4.505746 
1 1 1    4   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15   12 o   0.0000   9.7119  -5.0085   0.9391  -4.2382   2.0102  -5.6840   1.7626   0.0000   14.178   0.0000   13.276 0.000000 19.42374 
1 1 1    4   15   13 o   52.979   1.1585   28.069   0.8813   28.846   1.7725   27.301   1.7527   53.708   1.6255   52.250   1.6512 1.457901 2.317048 
1 1 1    4   15   14 o  118.722   1.2034  140.935   2.0344  141.902   4.1392  140.000   4.0006  119.122   1.7249  118.322   1.6786 0.8007202 2.406880 
1 1 1    4   15   15 o   85.948   0.9799   73.863   1.2005   75.229   2.4261   72.525   2.3766   86.734   1.3875   85.162   1.3841 1.572670 1.959790 
1 1 1    4   15   16 o   17.164   1.8712   2.9464   0.4841   2.9410   1.0596   2.9509   0.8912   17.149   2.8520   17.178   2.4231 -0.2884674E-01 3.742419 
1 1 1    4   15   17 f   69.109   0.9907   47.762   0.9778   49.393   1.9706   46.155   1.9409   70.280   1.3882   67.938   1.4137 2.342735 1.981357 
1 1 1    4   15   18 o   84.764   0.9121   71.850   1.1016   71.020   2.1983   72.684   2.2082   84.273   1.2943   85.255   1.2854 -0.9813156 1.824162 
1 1 1    4   15   19 o   96.085   0.9380   92.260   1.2710   91.548   2.3469   93.102   2.7727   95.681   1.2186   96.490   1.4262 -0.8090057 1.875964 
1 1 1    4   15   20 o  114.276   1.0909  130.639   1.7690  129.553   3.7035  131.633   3.3866  113.821   1.6154  114.731   1.4665 -0.9098511 2.181808 
1 1 1    4   15   21 o   60.550   1.0877   36.662   0.9431   36.896   1.9013   36.431   1.8716   60.742   1.5454   60.358   1.5310 0.3843231 2.175313 
1 1 1    4   15   22 o  108.644   1.0705  118.034   1.6561  118.750   3.3272  117.324   3.2975  108.972   1.5161  108.316   1.5116 0.6562424 2.140911 
1 1 1    4   15   23 f   88.915   1.0214   79.044   1.2944   80.011   2.6340   78.110   2.5449   89.449   1.4604   88.380   1.4282 1.069145 2.042722 
1 1 1    4   15   24 o  177.175   1.5524  313.888   3.9136  316.827   7.9021  311.005   7.7536  177.997   2.2061  176.353   2.1848 1.643188 3.104834 
1 1 1    4   15   25 o  196.974   1.6187  387.982   4.5352  389.679   9.1201  386.303   9.0211  197.403   2.2967  196.546   2.2817 0.8571472 3.237384 
1 1 1    4   15   26 o   74.291   0.8809   55.166   0.9328   56.652   1.9112   53.750   1.8220   75.267   1.2591   73.315   1.2323 1.952736 1.761730 
1 1 1    4   15   27 o  172.553   1.4332  297.745   3.5178  298.142   7.0406  297.349   7.0307  172.668   2.0269  172.438   2.0267 0.2295532 2.866316 
1 1 1    4   15   28 o   44.161   1.8023   19.514   1.1533   19.270   2.4261   19.735   2.1983   43.898   2.6814   44.425   2.4089 -0.5269508 3.604586 
1 1 1    4   15   29 o   35.495   1.3775   12.591   0.7098   12.903   1.4656   12.299   1.3764   35.921   1.9851   35.070   1.9104 0.8508873 2.755070 
1 1 1    4   15   30 o   28.690   1.6157   8.2395   0.6806   8.5458   1.3368   7.9219   1.3863   29.233   2.2034   28.146   2.3635 1.087246 3.231322 
1 1 1    4   15   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15   32 f  153.499   5.9985  235.618   18.775  235.618   18.775  ?   ?   153.499   5.9985  ?   ?       ?      ? 
1 1 1    4   15   33 f  110.659   3.4236   0.0000   0.0000  ?   ?   122.453   7.6942  ?   ?   110.659   3.4236      ?      ? 
1 1 1    4   15   34 o   85.712   1.0006   73.440   1.2224   75.238   2.4954   71.713   2.3964   86.740   1.4267   84.684   1.4033 2.056458 2.001167 
1 1 1    4   15   35 o  100.054   1.0748  100.090   1.5319  101.420   3.1193   98.806   3.0103  100.708   1.5369   99.401   1.5029 1.306404 2.149606 
1 1 1    4   15   36 o   78.675   1.0078   61.901   1.1313   61.266   2.2677   62.534   2.2577   78.273   1.4354   79.078   1.4149 -0.8055267 2.015504 
1 1 1    4   15   37 o   14.929   2.8027   2.2359   0.6683   2.0399   1.3566   2.4261   1.3170   14.282   4.1472   15.576   3.7712 -1.293417 5.605448 
1 1 1    4   15   38 o   21.443   1.7983   4.6031   0.5768   4.2580   1.1487   4.9512   1.1586   20.635   2.6173   22.251   2.4667 -1.616293 3.596519 
1 1 1    4   15   39 o   81.796   1.1044   66.905   1.2898   67.089   2.5845   66.722   2.5746   81.908   1.5628   81.684   1.5611 0.2239609 2.208897 
1 1 1    4   15   40 o   39.948   1.1693   16.019   0.6693   15.012   1.4061   16.933   1.2774   38.745   1.7740   41.150   1.5239 -2.404484 2.338666 
1 1 1    4   15   41 o   64.888   1.0378   42.107   0.9630   41.818   1.9409   42.392   1.9112   64.667   1.4837   65.109   1.4515 -0.4425659 2.075577 
1 1 1    4   15   42 f   29.135   1.4254   8.4967   0.6064   9.2786   1.2279   7.7338   1.1982   30.461   1.9529   27.810   2.0767 2.651045 2.850749 
1 1 1    4   15   43 o   47.410   1.0971   22.473   0.7475   22.092   1.4755   22.865   1.5151   47.002   1.5442   47.817   1.5588 -0.8145866 2.194189 
1 1 1    4   15   44 o   71.103   1.1301   50.559   1.1479   50.473   2.3568   50.641   2.2379   71.044   1.6397   71.162   1.5554 -0.1183777 2.260111 
1 1 1    4   15   45 o   48.039   1.1150   23.077   0.7699   23.003   1.5349   23.152   1.5448   47.962   1.5743   48.116   1.5793 -0.1545982 2.229932 
1 1 1    4   15   46 o   70.967   1.1007   50.358   1.1156   50.175   2.1686   50.552   2.2974   70.835   1.5146   71.100   1.5976 -0.2651138 2.201450 
1 1 1    4   15   47 o   55.885   1.1121   31.234   0.8912   30.915   1.7923   31.549   1.7725   55.602   1.5891   56.169   1.5563 -0.5670166 2.224231 
1 1 1    4   15   48 o   56.344   1.0972   31.748   0.8862   31.608   1.7824   31.886   1.7626   56.221   1.5635   56.467   1.5398 -0.2460442 2.194361 
1 1 1    4   15   49 o   62.244   1.0399   38.747   0.9255   38.580   1.8914   38.907   1.8121   62.113   1.5043   62.375   1.4361 -0.2625008 2.079730 
1 1 1    4   15   50 o   23.841   1.9661   5.6867   0.6991   5.6246   1.4656   5.7434   1.3368   23.716   2.9111   23.965   2.6433 -0.2492123 3.932128 
1 1 1    4   15   51 o   9.4927   3.6293   0.9011   0.6187   0.9011   1.2180   0.9011   1.2576   9.4927   5.0645   9.4927   5.1999 0.000000 7.258603 
1 1 1    4   15   52 o   28.092   1.6225   7.8917   0.6709   7.7536   1.3368   8.0308   1.3467   27.845   2.3050   28.339   2.2841 -0.4934978 3.245033 
1 1 1    4   15   53 o   38.789   1.8401   15.059   1.0421   14.458   2.1092   15.646   2.0597   38.023   2.6792   39.555   2.5231 -1.531738 3.680263 
1 1 1    4   15   54 o   26.431   1.9362   6.9957   0.7512   6.8822   1.6537   7.0901   1.3764   26.234   2.9823   26.627   2.4701 -0.3933887 3.872399 
1 1 1    4   15   55 o   0.0000   24.678  -2.9242   5.9074  -6.2583   14.289  -0.5743   10.071   0.0000   37.801   0.0000   31.734 0.000000 49.35577 
1 1 1    4   16    0 o  119.575   1.8449  142.981   4.4462  142.981   4.4462  142.981   4.4462  119.575   1.8449  119.575   1.8449 -0.000000 0.000000 
1 1 1    4   16    1 o   42.129   0.9579   17.751   0.5791   16.398   1.1388   19.151   1.1784   40.495   1.3825   43.762   1.3263 -3.267227 1.915775 
1 1 1    4   16    2 o   82.733   1.0155   68.461   1.1980   67.604   2.4261   69.297   2.3667   82.221   1.4623   83.245   1.4096 -1.023354 2.031092 
1 1 1    4   16    3 o  103.284   1.0877  106.730   1.5983  108.570   3.1193  104.797   3.2777  104.197   1.4862  102.370   1.5886 1.826431 2.175404 
1 1 1    4   16    4 o  179.686   1.5916  322.800   4.0687  317.164   8.0011  328.631   8.2784  178.091   2.2324  181.282   2.2691 -3.190826 3.183125 
1 1 1    4   16    5 o  198.222   1.9696  392.859   5.5591  398.433   11.279  387.441   10.962  199.608   2.8055  196.835   2.7651 2.772583 3.939156 
1 1 1    4   16    6 f  139.151   1.3742  193.746   2.7193  197.801   5.3176  189.502   5.5652  140.642   1.8779  137.660   2.0067 2.981735 2.748374 
1 1 1    4   16    7 o   25.055   2.0632   6.2830   0.7708   6.3871   1.4755   6.1692   1.6141   25.273   2.7676   24.838   3.0607 0.4347458 4.126389 
1 1 1    4   16    8 o   71.117   1.4524   50.579   1.4776   50.512   3.0896   50.641   2.8321   71.072   2.1413   71.162   1.9628 -0.9049988E-01 2.904772 
1 1 1    4   16    9 o   48.532   1.0339   23.516   0.7185   24.479   1.5151   22.647   1.3665   49.476   1.5081   47.589   1.4147 1.887344 2.067839 
1 1 1    4   16   10 o  104.873   1.1626  109.961   1.7374  108.233   3.4163  111.749   3.5352  104.035   1.6292  105.711   1.6591 -1.676003 2.325217 
1 1 1    4   16   11 f   86.320   1.0680   74.461   1.3116   73.347   2.5053   75.684   2.7529   85.643   1.4504   86.997   1.5680 -1.353668 2.135956 
1 1 1    4   16   12 o   62.612   1.0146   39.196   0.9080   39.521   1.8617   38.887   1.7725   62.865   1.4636   62.359   1.4054 0.5060921 2.029119 
1 1 1    4   16   13 o   49.158   0.9353   24.172   0.6585   25.459   1.3269   22.904   1.3071   50.457   1.2982   47.858   1.3467 2.598595 1.870517 
1 1 1    4   16   14 o   28.872   1.5386   8.3715   0.6477   7.7239   1.3467   8.9716   1.2477   27.792   2.3256   29.953   2.0150 -2.160732 3.077112 
1 1 1    4   16   15 o   49.139   0.8626   24.151   0.6060   24.291   1.1784   24.003   1.2477   49.285   1.1813   48.993   1.2572 0.2921982 1.725131 
1 1 1    4   16   16 o   88.838   1.4282   78.893   1.8131   80.120   3.7332   77.734   3.5253   89.510   2.0616   88.167   1.9770 1.343155 2.856380 
1 1 1    4   16   17 o   46.010   1.4337   21.985   0.8539   18.151   2.1983   24.419   1.3962   42.604   2.5062   49.416   1.3931 -6.811802 2.867399 
1 1 1    4   16   18 o   45.724   1.2042   20.923   0.7914   20.468   1.6339   21.350   1.5349   45.242   1.7711   46.206   1.6321 -0.9637413 2.408404 
1 1 1    4   16   19 o   74.147   1.0125   54.977   1.0719   54.602   2.1389   55.354   2.1488   73.893   1.4334   74.401   1.4303 -0.5074921 2.024975 
1 1 1    4   16   20 o   54.044   1.0293   29.212   0.7971   28.479   1.5943   29.945   1.5943   53.366   1.4734   54.722   1.4378 -1.355888 2.058695 
1 1 1    4   16   21 o   57.518   0.7300   33.084   0.5991   32.757   1.1982   33.411   1.1982   57.234   1.0373   57.802   1.0273 -0.5681381 1.459967 
1 1 1    4   16   22 o   44.930   1.0124   20.182   0.6534   20.775   1.3269   19.607   1.2873   45.580   1.4331   44.280   1.4305 1.300346 2.024862 
1 1 1    4   16   23 o  171.455   1.3958  293.957   3.4038  291.655   6.7633  296.290   6.8525  170.779   1.9688  172.131   1.9791 -1.351471 2.791595 
1 1 1    4   16   24 o   0.0000   7.7241  -5.5806   0.5584  -5.7137   0.8912  -5.3572   1.4953   0.0000   9.4404   0.0000   12.228 0.000000 15.44823 
1 1 1    4   16   25 o   24.262   1.7529   6.0822   0.6022   4.7135   1.3467   7.1891   1.0893   21.711   2.9069   26.813   1.9596 -5.101883 3.505765 
1 1 1    4   16   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16   27 o  172.857   6.4062  298.795   22.558  298.795   22.558  ?   ?   172.857   6.4062  ?   ?       ?      ? 
1 1 1    4   16   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16   29 o   0.0000   6.5443  -1.7374   0.4178  -1.8418   0.7229  -1.5943   0.9902   0.0000   8.5022   0.0000   9.9511 0.000000 13.08860 
1 1 1    4   16   30 o  125.305   1.1700  157.012   2.0869  157.042   4.1788  156.983   4.1689  125.316   1.6564  125.293   1.6528 0.2370453E-01 2.339906 
1 1 1    4   16   31 f   43.828   1.2144   19.202   0.7669   19.528   1.5745   18.894   1.4953   44.190   1.7470   43.467   1.6873 0.7229958 2.428722 
1 1 1    4   16   32 o  126.159   1.2293  159.167   2.2081  159.963   4.3868  158.359   4.4462  126.477   1.7225  125.841   1.7544 0.6357803 2.458607 
1 1 1    4   16   33 o   66.679   1.0028   44.449   0.9549   43.977   1.8617   44.947   1.9607   66.315   1.3891   67.043   1.4467 -0.7276917 2.005593 
1 1 1    4   16   34 o  146.211   1.3513  213.778   2.8123  212.516   5.6246  215.041   5.6246  145.779   1.9165  146.643   1.9054 -0.8635254 2.702533 
1 1 1    4   16   35 o   45.882   1.1988   21.053   0.7922   20.795   1.5844   21.310   1.5844   45.602   1.7053   46.163   1.6853 -0.5611382 2.397586 
1 1 1    4   16   36 o   37.763   1.3387   14.255   0.7325   13.546   1.4358   14.992   1.4953   36.806   1.9015   38.720   1.8850 -1.914257 2.677458 
1 1 1    4   16   37 o   67.327   1.0063   45.340   0.9679   44.511   1.9508   46.155   1.9211   66.717   1.4463   67.938   1.3994 -1.220757 2.012514 
1 1 1    4   16   38 o   30.769   1.4485   9.4993   0.6477   8.8825   1.3467   10.071   1.2477   29.803   2.1796   31.734   1.9085 -1.930988 2.897082 
1 1 1    4   16   39 o   53.634   1.1293   28.760   0.8677   28.955   1.8022   28.578   1.6735   53.810   1.6494   53.459   1.5430 0.3507919 2.258574 
1 1 1    4   16   40 o   23.669   2.1383   5.6117   0.7594   5.3671   1.5646   5.8424   1.4755   23.167   3.1611   24.171   2.8805 -1.004086 4.276633 
1 1 1    4   16   41 o   56.786   1.1399   32.248   0.9283   32.014   1.8617   32.480   1.8518   56.581   1.6219   56.991   1.6021 -0.4097939 2.279715 
1 1 1    4   16   42 o   16.943   2.7373   2.8728   0.7302   2.7628   1.4755   2.9806   1.4458   16.622   3.9654   17.264   3.7745 -0.6428986 5.474560 
1 1 1    4   16   43 o   74.987   1.0540   56.231   1.1289   56.226   2.2577   56.236   2.2577   74.984   1.4907   74.991   1.4905 -0.6599426E-02 2.108037 
1 1 1    4   16   44 o   30.625   1.6954   9.4109   0.7598   8.5656   1.5448   10.229   1.4953   29.267   2.5298   31.983   2.2579 -2.716084 3.390839 
1 1 1    4   16   45 o   20.261   2.1769   4.1046   0.6707   3.8421   1.3170   4.3769   1.3665   19.601   3.1124   20.921   3.0444 -1.319595 4.353806 
1 1 1    4   16   46 o   61.784   1.1521   38.172   1.0199   37.768   2.0300   38.580   2.0498   61.455   1.6300   62.113   1.6287 -0.6571274 2.304243 
1 1 1    4   16   47 o   14.495   2.8072   2.1030   0.6535   1.9409   1.2972   2.2677   1.3170   13.932   4.0632   15.059   3.8745 -1.127205 5.614367 
1 1 1    4   16   48 o   63.234   1.1291   39.987   1.0224   39.629   2.0498   40.342   2.0399   62.952   1.6075   63.516   1.5860 -0.5637589 2.258239 
1 1 1    4   16   49 o   55.965   1.1348   31.319   0.9109   31.569   1.8418   31.074   1.8022   56.186   1.6158   55.744   1.5938 0.4423485 2.269566 
1 1 1    4   16   50 o   58.231   1.5179   33.920   1.2722   33.341   2.5845   34.480   2.5053   57.742   2.1962   58.720   2.0959 -0.9778137 3.035801 
1 1 1    4   16   51 o   23.876   2.0582   5.7396   0.7157   5.4265   1.6438   5.9811   1.2675   23.295   3.2952   24.456   2.4670 -1.161303 4.116322 
1 1 1    4   16   52 o   8.5465   4.7713   0.7619   0.7156   0.1485   1.1586   1.7527   1.8716   3.8540   7.5789   13.239   5.7985 -9.385017 9.542640 
1 1 1    4   17    0 o   68.713   1.3840   47.215   1.9211   47.215   1.9211   47.215   1.9211   68.713   1.3840   68.713   1.3840 -0.000000 0.000000 
1 1 1    4   17    1 o   53.408   1.0978   28.517   0.8347   28.618   1.8022   28.430   1.5547   53.496   1.6588   53.320   1.4385 0.1761398 2.195606 
1 1 1    4   17    2 o   74.430   1.2572   55.347   1.3376   53.522   2.5845   57.305   2.7727   73.159   1.7456   75.700   1.8097 -2.541138 2.514365 
1 1 1    4   17    3 o  130.572   1.2489  170.381   2.3203  176.055   4.7730  165.014   4.5155  132.686   1.7866  128.458   1.7457 4.228027 2.497872 
1 1 1    4   17    4 o   49.712   0.8455   24.709   0.6015   25.281   1.2180   24.152   1.1883   50.280   1.1970   49.145   1.1945 1.135406 1.690990 
1 1 1    4   17    5 o   56.228   1.5001   31.773   1.1979   33.322   2.2181   29.955   2.6043   57.725   1.8904   54.731   2.3296 2.993904 3.000102 
1 1 1    4   17    6 o   90.464   1.2460   81.846   1.6091   84.725   3.2381   79.001   3.1985   92.046   1.7425   88.883   1.7814 3.163445 2.491905 
1 1 1    4   17    7 o   53.629   0.8202   28.760   0.6288   28.955   1.2675   28.568   1.2477   53.810   1.1652   53.449   1.1547 0.3600540 1.640409 
1 1 1    4   17    8 o   71.161   0.8973   50.641   0.9110   50.086   1.8220   51.195   1.8220   70.772   1.2758   71.551   1.2621 -0.7792587 1.794581 
1 1 1    4   17    9 o   61.416   1.4949   37.502   1.2791   36.273   2.2082   39.194   3.0400   60.227   1.8062   62.605   2.3826 -2.378223 2.989846 
1 1 1    4   17   10 o   56.283   0.9319   31.680   0.7494   31.747   1.4557   31.608   1.5448   56.345   1.2773   56.221   1.3574 0.1231575 1.863883 
1 1 1    4   17   11 o  118.192   1.4978  139.707   2.5239  139.059   5.1592  140.327   4.9413  117.924   2.1676  118.460   2.0676 -0.5362091 2.995559 
1 1 1    4   17   12 o   32.476   1.3701   10.707   0.6358   8.5656   1.3071   12.734   1.2378   29.267   2.1538   35.685   1.6941 -6.418409 2.740259 
1 1 1    4   17   13 o  182.436   1.5336  332.817   3.9664  333.087   8.3378  332.572   7.5654  182.507   2.2701  182.366   2.0626 0.1411285 3.067207 
1 1 1    4   17   14 o   67.753   1.0161   45.945   0.9825   44.363   2.0003   47.472   1.9310   66.605   1.4850   68.900   1.3873 -2.294632 2.032237 
1 1 1    4   17   15 o   69.890   1.0097   48.810   1.0049   49.601   2.1191   48.096   1.9112   70.428   1.4887   69.351   1.3645 1.076813 2.019417 
1 1 1    4   17   16 o  113.141   1.2392  127.904   1.9941  130.781   4.1689  125.265   3.8223  114.359   1.8084  111.922   1.6948 2.437508 2.478424 
1 1 1    4   17   17 o   29.990   2.0330   9.2726   0.8689   6.1494   1.7428   12.378   1.7329   24.798   3.2951   35.182   2.3821 -10.38442 4.065995 
1 1 1    4   17   18 o   44.191   1.3925   19.544   0.8884   18.953   1.8121   20.112   1.7428   43.535   2.0337   44.846   1.9027 -1.310890 2.785050 
1 1 1    4   17   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17   20 o   72.692   4.7189   51.776   4.9131   76.466   11.576   33.569   8.5359   87.445   6.3858   57.939   6.9495 29.50616 9.437894 
1 1 1    4   17   21 o   77.235   6.7797   59.652   10.932   59.652   10.932  ?   ?    77.235   6.7797  ?   ?       ?      ? 
1 1 1    4   17   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17   23 o   49.902   1.2681   24.899   0.9109   25.380   1.8418   24.429   1.8022   50.378   1.7960   49.426   1.7907 0.9524918 2.536203 
1 1 1    4   17   24 o   52.684   1.0679   27.753   0.8068   27.935   1.6438   27.578   1.5844   52.853   1.5328   52.515   1.4874 0.3383255 2.135898 
1 1 1    4   17   25 o   51.504   1.0850   26.517   0.8016   27.014   1.6438   26.043   1.5646   51.975   1.5580   51.033   1.5106 0.9421005 2.170056 
1 1 1    4   17   26 o   87.340   1.0043   76.280   1.2493   76.179   2.4360   76.387   2.5647   87.281   1.3845   87.400   1.4551 -0.1190491 2.008546 
1 1 1    4   17   27 o   46.957   0.9596   22.058   0.6460   21.548   1.3071   22.558   1.2774   46.419   1.3872   47.495   1.3263 -1.075497 1.919206 
1 1 1    4   17   28 o   32.624   1.4058   10.634   0.6678   10.100   1.2972   11.200   1.3764   31.781   1.9792   33.466   1.9969 -1.684622 2.811571 
1 1 1    4   17   29 o   38.428   1.2652   14.775   0.7029   15.161   1.3863   14.378   1.4259   38.937   1.7413   37.919   1.8358 1.017876 2.530301 
1 1 1    4   17   30 o   20.886   2.3005   4.3887   0.7266   3.9610   1.5151   4.7829   1.3962   19.902   3.4988   21.870   2.9880 -1.967588 4.601051 
1 1 1    4   17   31 o   53.027   1.0750   28.140   0.8168   27.142   1.6537   29.113   1.6141   52.098   1.5636   53.957   1.4756 -1.858070 2.149931 
1 1 1    4   17   32 o   4.1029   5.5599   0.1096   0.5251   0.6734   1.1883  -0.3367   0.9407   8.2059   5.4384   0.0000   9.6991 8.205873 11.11974 
1 1 1    4   17   33 o   36.797   1.5116   13.538   0.8093   13.784   1.6438   13.299   1.5943   37.127   2.1514   36.468   2.1240 0.6593094 3.023262 
1 1 1    4   17   34 o   27.094   1.7025   7.3256   0.6768   7.1198   1.2576   7.5654   1.4656   26.683   2.2608   27.505   2.5463 -0.8223324 3.405094 
1 1 1    4   17   35 o   20.896   2.2933   4.3651   0.7301   4.4759   1.4854   4.2580   1.4358   21.156   3.2594   20.635   3.2269 0.5212879 4.586514 
1 1 1    4   17   36 o   56.568   1.0273   32.008   0.8311   31.717   1.7131   32.282   1.6141   56.318   1.5009   56.817   1.4031 -0.4989052 2.054623 
1 1 1    4   17   37 o   66.616   1.1301   44.382   1.0759   44.234   2.2181   44.521   2.0894   66.509   1.6472   66.724   1.5478 -0.2155457 2.260237 
1 1 1    4   17   38 o   43.253   1.2571   18.704   0.7846   19.112   1.5943   18.310   1.5448   43.717   1.7869   42.790   1.7685 0.9272079 2.514107 
1 1 1    4   17   39 o   42.342   1.1643   17.926   0.7098   18.003   1.4656   17.854   1.3764   42.429   1.6933   42.254   1.5985 0.1753998 2.328609 
1 1 1    4   17   40 o   74.629   1.1416   55.676   1.2175   54.493   2.3865   56.909   2.4855   73.819   1.5991   75.438   1.6298 -1.618805 2.283270 
1 1 1    4   17   41 o   16.630   2.6152   2.7655   0.6831   2.6142   1.3467   2.9212   1.3863   16.169   3.7336   17.092   3.6631 -0.9229488 5.230461 
1 1 1    4   17   42 o   76.096   1.1179   57.907   1.2155   57.018   2.4261   58.800   2.4360   75.510   1.5897   76.681   1.5723 -1.171173 2.235901 
1 1 1    4   17   43 o   81.607   1.2015   66.559   1.4001   64.851   2.7232   68.366   2.8816   80.530   1.6734   82.684   1.7246 -2.153839 2.402981 
1 1 1    4   17   44 o   57.656   1.1054   33.243   0.9135   33.064   1.8319   33.421   1.8220   57.501   1.5715   57.811   1.5550 -0.3091507 2.210760 
1 1 1    4   17   45 o   10.469   3.8882   1.1070   0.7194   0.8021   1.3863   1.4358   1.4953   8.9560   5.8374   11.983   5.1378 -3.026715 7.776369 
1 1 1    4   17   46 o   55.721   1.2525   31.041   1.0021   30.678   1.9607   31.420   2.0498   55.387   1.7426   56.054   1.7995 -0.6664314 2.504958 
1 1 1    4   17   47 o   53.874   1.7280   28.976   1.3437   30.351   2.8222   27.727   2.5647   55.092   2.5044   52.656   2.3815 2.435444 3.455964 
1 1 1    4   17   48 f   0.0000   10.991  -0.3670   1.1772  -0.1881   2.0300  -0.6139   2.8024   0.0000   14.248   0.0000   16.740 0.000000 21.98266 
1 1 1    4   17   49 o   30.784   2.5143   9.4086   1.1196   9.9222   2.6836   9.0409   1.9211   31.500   4.0051   30.068   3.0408 1.431456 5.028593 
1 1 1    4   18    0 o  114.355   1.8511  130.771   4.2679  130.771   4.2679  130.771   4.2679  114.355   1.8511  114.355   1.8511 -0.000000 0.000000 
1 1 1    4   18    1 o   80.730   0.9144   65.173   1.0518   65.168   2.1389   65.178   2.0696   80.727   1.3141   80.733   1.2717 -0.6141663E-02 1.828713 
1 1 1    4   18    2 o   39.213   0.9784   15.365   0.5512   15.052   1.0596   15.705   1.1487   38.796   1.3423   39.630   1.4237 -0.8333435 1.956704 
1 1 1    4   18    3 o   0.0000   9.8385  -0.9629   0.9611  -0.6139   2.0993  -1.2576   1.7725   0.0000   14.489   0.0000   13.314 0.000000 19.67699 
1 1 1    4   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18   14 o   35.252   1.0362   12.427   0.5273   12.556   1.0596   12.299   1.0497   35.435   1.4648   35.070   1.4659 0.3651733 2.072316 
1 1 1    4   18   15 o   57.428   1.0562   33.041   0.8646   31.866   1.8121   34.114   1.6537   56.450   1.5829   58.407   1.3989 -1.957085 2.112468 
1 1 1    4   18   16 o  114.657   1.2397  131.540   2.0112  130.326   4.3075  132.603   3.7728  114.160   1.8713  115.153   1.6267 -0.9932022 2.479476 
1 1 1    4   18   17 o   53.533   1.2437   28.665   0.9530   28.519   2.0102   28.796   1.8121   53.403   1.8500   53.662   1.6627 -0.2589684 2.487424 
1 1 1    4   18   18 o   69.076   0.9044   47.704   0.8899   47.987   1.8518   47.442   1.7131   69.273   1.3239   68.878   1.2326 0.3942337 1.808848 
1 1 1    4   18   19 o   40.725   1.2826   16.645   0.7450   15.943   1.6240   17.240   1.3764   39.929   1.9843   41.521   1.6257 -1.592659 2.565223 
1 1 1    4   18   20 o   75.043   1.0851   56.317   1.1412   56.295   2.5746   56.335   2.0498   75.030   1.6965   75.057   1.3533 -0.2639771E-01 2.170185 
1 1 1    4   18   21 o   35.394   1.0847   12.575   0.5512   11.705   1.1487   13.378   1.0596   34.212   1.6395   36.576   1.4208 -2.364105 2.169483 
1 1 1    4   18   22 f   51.865   0.9504   26.904   0.7045   26.786   1.4656   27.014   1.3566   51.755   1.3970   51.975   1.2891 -0.2195663 1.900890 
1 1 1    4   18   23 o   19.205   2.0082   3.6656   0.5800   4.5947   1.2675   2.8816   1.0695   21.435   2.7767   16.975   2.9020 4.460012 4.016450 
1 1 1    4   18   24 o   94.893   1.0347   90.056   1.3980   89.686   2.8618   90.409   2.7331   94.703   1.4991   95.084   1.4265 -0.3808899 2.069320 
1 1 1    4   18   25 o   26.086   1.3807   6.8150   0.5273   6.2286   1.0497   7.4070   1.0596   24.957   2.0211   27.216   1.8815 -2.258614 2.761333 
1 1 1    4   18   26 o   84.326   0.9720   71.113   1.1684   71.505   2.3172   70.713   2.3568   84.561   1.3592   84.091   1.3898 0.4697189 1.943978 
1 1 1    4   18   27 o   30.444   1.3276   9.2688   0.5892   9.2488   1.1883   9.2885   1.1685   30.412   1.8946   30.477   1.8602 -0.6505394E-01 2.655200 
1 1 1    4   18   28 o   64.237   0.8959   41.250   0.8216   39.996   1.6141   42.551   1.6735   63.242   1.2635   65.231   1.2704 -1.988609 1.791733 
1 1 1    4   18   29 o   40.730   1.2004   16.594   0.7055   15.923   1.4061   17.270   1.4160   39.904   1.7246   41.557   1.6702 -1.653225 2.400813 
1 1 1    4   18   30 o   49.165   1.1498   24.177   0.8109   24.033   1.6834   24.310   1.5646   49.024   1.6879   49.306   1.5619 -0.2819786 2.299652 
1 1 1    4   18   31 o   49.311   1.2424   24.312   0.8800   24.231   1.6933   24.400   1.8319   49.225   1.6909   49.396   1.8208 -0.1706924 2.484854 
1 1 1    4   18   32 o  112.831   1.1675  127.289   1.8757  126.325   3.6738  128.296   3.8322  112.394   1.6226  113.268   1.6792 -0.8732452 2.335098 
1 1 1    4   18   33 o   24.641   1.8485   6.1085   0.6621   5.7830   1.4953   6.3672   1.1883   24.048   2.9304   25.233   2.2539 -1.185526 3.696940 
1 1 1    4   18   34 o   41.198   1.1586   16.972   0.6876   16.943   1.3368   17.002   1.4160   41.162   1.5930   41.234   1.6827 -0.7210922E-01 2.317196 
1 1 1    4   18   35 o   56.310   1.2319   31.731   0.9946   30.985   2.0399   32.440   1.9409   55.664   1.8031   56.956   1.6791 -1.292534 2.463852 
1 1 1    4   18   36 o   77.319   1.0783   59.746   1.1896   58.365   2.3073   61.217   2.4558   76.397   1.4954   78.241   1.5539 -1.844238 2.156620 
1 1 1    4   18   37 o   12.779   2.8448   1.6692   0.5832   1.2873   1.2180   2.0201   1.1190   11.346   4.4822   14.213   3.5044 -2.867009 5.689541 
1 1 1    4   18   38 o   59.094   1.2089   34.921   1.0249   34.926   2.0597   34.916   2.0399   59.098   1.7177   59.090   1.7016 0.8377075E-02 2.417804 
1 1 1    4   18   39 o   45.807   1.3334   20.985   0.8809   21.053   1.7230   20.914   1.8022   45.883   1.8407   45.732   1.9297 0.1513252 2.666841 
1 1 1    4   18   40 o   75.290   1.1182   56.681   1.2030   57.077   2.4360   56.295   2.3766   75.550   1.5953   75.030   1.5674 0.5195236 2.236464 
1 1 1    4   18   41 o   33.122   1.6224   10.988   0.7844   11.497   1.5349   10.457   1.6042   33.907   2.1925   32.337   2.3919 1.569580 3.244749 
1 1 1    4   18   42 o   11.863   4.3121   1.4745   0.8779   0.9803   1.8716   1.9112   1.6537   9.9012   6.9863   13.824   5.0564 -3.923284 8.624144 
1 1 1    4   18   43 o   40.996   1.8290   16.778   1.0920   17.725   2.2875   15.913   2.0894   42.101   2.6342   39.891   2.5381 2.210121 3.658015 
1 1 1    4   18   44 o   83.970   1.5150   70.510   1.8220   70.416   3.6441   70.604   3.6441   83.914   2.1439   84.026   2.1411 -0.1120377 3.030001 
1 1 1    4   18   45 f   11.798   6.7804   1.3705   1.5697   1.0497   2.7925   1.7824   3.5847   10.245   9.3561   13.351   9.8162 -3.105512 13.56079 
1 1 1    4   18   46 o   17.393   8.3121   3.6044   2.4452   1.1487   5.1889   5.7929   4.6244   10.718   14.457   24.068   8.2074 -13.35081 16.62413 
1 1 1    4   19    0 o   71.329   1.2864   50.879   1.8518   50.879   1.8518   50.879   1.8518   71.329   1.2864   71.329   1.2864 -0.000000 0.000000 
1 1 1    4   19    1 o   36.707   1.2425   13.401   0.6561   12.388   1.2081   14.606   1.4358   35.196   1.6763   38.218   1.8345 -3.021397 2.485010 
1 1 1    4   19    2 o   40.183   1.3452   16.094   0.7770   16.903   1.6933   15.408   1.4358   41.114   2.0102   39.253   1.7882 1.860542 2.690444 
1 1 1    4   19    3 o   4.4780   8.3489   0.4384   0.6810   0.8021   0.9209  -0.5941   2.6142   8.9560   4.1704   0.0000   16.169 8.955975 16.69778 
1 1 1    4   19    4 o   74.891   1.1309   56.086   1.2105   55.810   2.4063   56.364   2.4360   74.706   1.5935   75.076   1.6052 -0.3702316 2.261831 
1 1 1    4   19    5 o   12.453   3.6002   1.6290   0.7250   2.0003   1.2972   1.1586   1.6438   14.143   4.0159   10.764   5.9766 3.379404 7.200462 
1 1 1    4   19    6 o   53.938   1.1852   29.035   0.9160   27.598   1.7428   30.628   1.9310   52.534   1.6334   55.343   1.7179 -2.808891 2.370456 
1 1 1    4   19    7 o   47.607   1.2154   22.747   0.8290   20.765   1.6933   24.647   1.6240   45.569   1.8216   49.646   1.6095 -4.076824 2.430746 
1 1 1    4   19    8 o   59.394   1.2536   35.255   1.0544   35.045   1.9211   35.510   2.3370   59.198   1.6009   59.590   1.9296 -0.3917999 2.507264 
1 1 1    4   19    9 o   14.308   2.8478   2.1154   0.6356   2.5944   1.1883   1.5646   1.3665   16.107   3.3420   12.508   4.6122 3.598918 5.695696 
1 1 1    4   19   10 o   39.648   2.3783   15.688   1.3320   15.903   3.2282   15.537   2.2677   39.879   3.8606   39.417   2.7786 0.4620552 4.756551 
1 1 1    4   19   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19   13 o   50.858   1.1917   25.864   0.8638   25.845   1.6042   25.885   1.8716   50.838   1.5540   50.877   1.8072 -0.3894043E-01 2.383446 
1 1 1    4   19   14 o  105.786   1.5551  112.046   2.3456  116.215   4.5848  107.679   4.8027  107.803   2.1059  103.768   2.2889 4.034515 3.110281 
1 1 1    4   19   15 o   66.066   2.0636   43.877   1.6915   44.373   2.5746   42.927   4.9314   66.613   1.9053   65.519   3.6611 1.094177 4.127168 
1 1 1    4   19   16 o   14.772   2.8104   2.1840   0.6621   1.7725   1.2675   2.6340   1.3863   13.314   4.1221   16.230   3.8212 -2.916084 5.620730 
1 1 1    4   19   17 o   83.447   1.0345   69.641   1.2282   69.465   2.5647   69.802   2.3568   83.346   1.5247   83.548   1.3987 -0.2017365 2.069062 
1 1 1    4   19   18 o   17.688   2.4656   3.1817   0.6611   2.7034   1.4458   3.5847   1.2180   16.442   3.9275   18.933   2.9818 -2.491339 4.931118 
1 1 1    4   19   19 o   76.530   0.7906   58.562   0.8605   58.394   1.6636   58.741   1.7824   76.416   1.0809   76.643   1.1541 -0.2264404 1.581232 
1 1 1    4   19   20 f   43.399   0.9456   18.803   0.5872   19.448   1.2477   18.230   1.1091   44.100   1.3926   42.697   1.2796 1.403263 1.891239 
1 1 1    4   19   21 o   50.036   0.9223   25.018   0.6599   25.518   1.3764   24.558   1.2675   50.516   1.3445   49.556   1.2628 0.9598465 1.844518 
1 1 1    4   19   22 o   21.768   1.4913   4.7866   0.4634   5.0502   0.8120   4.4363   1.0794   22.473   1.7393   21.062   2.4229 1.410236 2.982584 
1 1 1    4   19   23 o   27.504   1.6785   7.5671   0.6807   7.7140   1.3467   7.4169   1.3764   27.774   2.3270   27.234   2.4196 0.5400524 3.356940 
1 1 1    4   19   24 o   31.982   1.6784   10.224   0.7865   10.407   1.6240   10.051   1.5250   32.261   2.4258   31.703   2.3202 0.5573254 3.356737 
1 1 1    4   19   25 o   18.797   2.7930   3.5899   0.8070   4.4363   1.6042   2.7331   1.6240   21.062   3.5149   16.532   4.3416 4.530491 5.586038 
1 1 1    4   19   26 o   32.165   1.5124   10.377   0.6982   10.061   1.5547   10.635   1.2675   31.719   2.3627   32.612   1.8886 -0.8927975 3.024802 
1 1 1    4   19   27 o   90.366   1.0071   81.659   1.2972   81.903   2.6043   81.418   2.5845   90.500   1.4276   90.232   1.4210 0.2684708 2.014247 
1 1 1    4   19   28 f   43.131   1.1722   18.622   0.7277   17.824   1.4755   19.399   1.4358   42.219   1.7127   44.044   1.6009 -1.825211 2.344381 
1 1 1    4   19   29 o   23.352   1.4847   5.4472   0.5119   5.7236   1.0596   5.1889   0.9902   23.924   2.1205   22.779   2.0787 1.144955 2.969414 
1 1 1    4   19   30 o   34.058   1.6838   11.601   0.8392   11.814   1.6735   11.388   1.6834   34.371   2.3539   33.746   2.4083 0.6251106 3.367601 
1 1 1    4   19   31 o   64.019   1.1183   40.975   1.0243   41.451   2.0993   40.521   2.0003   64.383   1.6102   63.656   1.5522 0.7269859 2.236562 
1 1 1    4   19   32 o   43.072   1.0785   18.552   0.6681   18.577   1.3665   18.527   1.3071   43.101   1.5571   43.043   1.4925 0.5747604E-01 2.156902 
1 1 1    4   19   33 o   31.054   1.8642   9.6560   0.8498   9.4073   1.7824   9.8826   1.6240   30.671   2.7797   31.437   2.4848 -0.7653065 3.728407 
1 1 1    4   19   34 o   5.9913   5.3721   0.5843   0.5520   1.4358   1.3566   0.0000   0.9308   11.983   4.7280   0.0000   9.6479 11.98269 10.74415 
1 1 1    4   19   35 o   16.674   2.9636   2.8266   0.7739   2.2577   1.6042   3.3569   1.4953   15.026   4.6260   18.322   3.7058 -3.296082 5.927286 
1 1 1    4   19   36 o   33.101   1.6062   11.037   0.7649   10.160   1.6636   11.784   1.4160   31.875   2.5107   34.328   2.0040 -2.453083 3.212468 
1 1 1    4   19   37 o   21.902   2.2160   4.7982   0.7352   4.6640   1.4755   4.9314   1.4656   21.596   3.1816   22.207   3.0854 -0.6103783 4.432012 
1 1 1    4   19   38 o   53.809   1.2610   28.956   0.9754   28.737   1.9607   29.172   1.9409   53.607   1.7986   54.012   1.7678 -0.4048615 2.521903 
1 1 1    4   19   39 o   17.610   2.9611   3.1324   0.8126   2.7925   1.7527   3.4262   1.5151   16.711   4.6088   18.510   3.7190 -1.799374 5.922111 
1 1 1    4   19   40 o   33.863   2.2068   11.459   1.0914   11.546   2.4162   11.388   1.9904   33.980   3.3866   33.746   2.8304 0.2339439 4.413616 
1 1 1    4   19   41 o   35.595   1.9213   12.674   0.9759   12.645   2.2677   12.695   1.7131   35.560   3.0571   35.630   2.3280 -0.6954956E-01 3.842539 
1 1 1    4   19   42 o   33.454   2.5656   11.259   1.2216   10.813   2.9410   11.576   2.0894   32.884   4.2032   34.023   2.9432 -1.139618 5.131238 
1 1 1    4   20    0 o   39.792   1.8840   15.834   1.5349   15.834   1.5349   15.834   1.5349   39.792   1.8840   39.792   1.8840 -0.000000 0.000000 
1 1 1    4   20    1 o  112.560   1.4720  126.719   2.3638  127.989   4.6640  125.414   4.7928  113.132   2.0429  111.988   2.1198 1.143661 2.943951 
1 1 1    4   20    2 o   28.326   1.9636   8.0049   0.8222   9.1498   1.7329   6.9713   1.5646   30.249   2.7403   26.403   2.8130 3.845467 3.927140 
1 1 1    4   20    3 o   29.607   2.3889   8.7252   1.0305   8.4666   1.8022   9.0706   2.4063   29.097   2.9476   30.117   3.7601 -1.020094 4.777747 
1 1 1    4   20    4 o   25.201   1.7377   6.3679   0.6419   6.5455   1.1883   6.1593   1.3962   25.584   2.2255   24.818   2.6694 0.7662258 3.475435 
1 1 1    4   20    5 o   5.2491   5.5372   0.3674   0.6320   0.0891   1.5250   0.5644   1.0794   2.9853   9.7194   7.5129   5.3082 -4.527577 11.07442 
1 1 1    4   20    6 o   14.717   2.4940   2.1818   0.5768   1.7923   1.1487   2.5746   1.1586   13.388   3.7616   16.046   3.2759 -2.657826 4.988060 
1 1 1    4   20    7 o   41.247   1.3358   17.001   0.7964   17.537   1.6438   16.497   1.5448   41.877   1.9187   40.617   1.8591 1.260391 2.671619 
1 1 1    4   20    8 o   16.595   2.2562   2.7895   0.5572   1.5943   1.0199   4.2283   1.2279   12.627   3.5421   20.563   2.7957 -7.936386 4.512443 
1 1 1    4   20    9 o   74.337   1.3970   55.234   1.4704   55.552   3.2381   54.968   2.6935   74.534   2.1415   74.141   1.7947 0.3929672 2.794091 
1 1 1    4   20   10 o   40.626   1.6348   16.616   0.9577   14.398   1.9508   18.755   1.8815   37.945   2.4889   43.307   2.1203 -5.362396 3.269621 
1 1 1    4   20   11 o   26.920   1.6571   7.2326   0.6572   6.6841   1.2576   7.8328   1.3764   25.854   2.3274   27.987   2.3596 -2.133472 3.314274 
1 1 1    4   20   12 o   28.608   1.7511   8.1870   0.7350   8.1398   1.5646   8.2289   1.3863   28.530   2.6215   28.686   2.3224 -0.1557636 3.502264 
1 1 1    4   20   13 o   46.050   1.1763   21.207   0.7797   21.142   1.5745   21.270   1.5448   45.980   1.6814   46.120   1.6454 -0.1397705 2.352530 
1 1 1    4   20   14 o   56.508   1.1377   31.957   0.9200   31.272   1.9013   32.599   1.7824   55.921   1.6749   57.095   1.5402 -1.174099 2.275358 
1 1 1    4   20   15 o   21.699   1.8372   4.7079   0.5961   4.1887   1.1586   5.2582   1.2279   20.466   2.6579   22.931   2.5371 -2.464357 3.674363 
1 1 1    4   20   16 o   23.945   2.2480   5.7300   0.8032   5.7731   1.7626   5.6939   1.4755   24.027   3.4240   23.862   2.9138 0.1654205 4.495980 
1 1 1    4   20   17 o   33.290   1.3289   11.106   0.6396   10.685   1.3467   11.487   1.2180   32.687   1.9989   33.892   1.7516 -1.204716 2.657758 
1 1 1    4   20   18 o   34.176   1.4158   11.668   0.6911   11.784   1.5646   11.576   1.2378   34.328   2.2079   34.023   1.7729 0.3042374 2.831570 
1 1 1    4   20   19 f   76.068   1.1633   57.835   1.2563   58.286   2.7034   57.444   2.3469   76.345   1.7504   75.792   1.5327 0.5532532 2.326641 
1 1 1    4   20   20 o   32.139   1.4368   10.397   0.6671   9.3578   1.3962   11.348   1.2774   30.590   2.2028   33.687   1.8454 -3.096546 2.873700 
1 1 1    4   20   21 o   63.586   1.1422   40.432   1.0389   40.441   2.0201   40.422   2.1389   63.594   1.5689   63.578   1.6604 0.1557159E-01 2.284425 
1 1 1    4   20   22 o   12.941   4.5422   1.9388   0.9276   0.7229   1.9706   3.0202   1.7527   8.5022   7.9095   17.379   4.4683 -8.876610 9.084401 
1 1 1    4   20   23 o   44.724   1.0820   20.009   0.6952   19.765   1.4259   20.241   1.3566   44.458   1.5758   44.989   1.4833 -0.5313911 2.164057 
1 1 1    4   20   24 o   66.650   1.0468   44.375   0.9959   43.075   1.9112   45.789   2.0795   65.632   1.4402   67.667   1.5195 -2.035461 2.093558 
1 1 1    4   20   25 o   37.186   1.7541   13.824   0.9523   13.665   1.8518   13.992   1.9607   36.967   2.4251   37.406   2.5349 -0.4393806 3.508102 
1 1 1    4   20   26 o   42.464   1.4533   18.033   0.8934   18.062   1.7527   18.003   1.8220   42.499   2.0143   42.429   2.0954 0.6995773E-01 2.906581 
1 1 1    4   20   27 o   38.917   1.3180   15.117   0.7400   14.596   1.3962   15.705   1.5745   38.205   1.7856   39.630   1.9390 -1.424908 2.635944 
1 1 1    4   20   28 o   33.681   1.2310   11.329   0.6003   11.764   1.2576   10.932   1.1487   34.299   1.7868   33.064   1.6937 1.234810 2.461928 
1 1 1    4   20   29 o   16.737   2.3878   2.8517   0.6092   2.3370   1.2972   3.3074   1.1487   15.287   3.7764   18.186   2.9232 -2.899124 4.775565 
1 1 1    4   20   30 o   49.214   1.2701   24.249   0.8978   24.974   1.7428   23.479   1.8518   49.974   1.7143   48.455   1.8745 1.519135 2.540245 
1 1 1    4   20   31 o   37.203   1.4901   13.761   0.8019   15.418   1.7428   12.348   1.4854   39.266   2.1599   35.140   2.0535 4.125671 2.980232 
1 1 1    4   20   32 o   43.692   1.3644   19.086   0.8613   18.161   1.6933   20.042   1.7527   42.616   1.9425   44.769   1.9165 -2.153080 2.728758 
1 1 1    4   20   33 o   44.398   1.5805   19.698   1.0165   20.290   2.0993   19.141   1.9706   45.044   2.2729   43.751   2.1969 1.293625 3.161090 
1 1 1    4   20   34 o   31.645   2.1279   10.035   0.9946   9.4766   2.0399   10.566   1.9409   30.784   3.1519   32.505   2.8597 -1.721088 4.255835 
1 1 1    4   20   35 o   32.333   1.7837   10.462   0.8467   11.021   1.6933   9.9024   1.6933   33.198   2.4592   31.468   2.5844 1.730373 3.567461 
1 1 1    4   20   36 o   45.126   1.8916   20.358   1.2415   20.577   2.5647   20.151   2.4063   45.362   2.7440   44.890   2.6046 0.4717903 3.783296 
1 1 1    4   20   37 o   24.958   3.2020   6.3119   1.1972   5.6444   2.7034   6.8426   2.1488   23.758   5.1345   26.158   3.8273 -2.400406 6.404074 
1 1 1    4   20   38 o   31.263   14.056   0.0000   0.0000  ?   ?    9.7737   10.764  ?   ?    31.263   14.056      ?      ? 
1 1 1    4   21    0 o   6.2936   6.7191   0.3961   1.2972   0.3961   1.2972   0.3961   1.2972   6.2936   6.7191   6.2936   6.7191 -0.000000 0.000000 
1 1 1    4   21    1 o   32.827   1.3381   10.779   0.6387   10.199   1.2675   11.368   1.2873   31.937   1.9263   33.716   1.8578 -1.779789 2.676244 
1 1 1    4   21    2 o   81.209   1.1527   65.957   1.3367   65.277   2.7034   66.623   2.6439   80.794   1.6560   81.623   1.6038 -0.8291779 2.305370 
1 1 1    4   21    3 o   32.099   1.5821   10.304   0.7415   10.299   1.5448   10.308   1.4259   32.091   2.3228   32.107   2.1487 -0.1542282E-01 3.164235 
1 1 1    4   21    4 o   42.825   2.0753   18.341   1.2996   17.765   2.5845   18.923   2.6142   42.148   2.9619   43.501   2.9076 -1.352699 4.150559 
1 1 1    4   21    5 o   30.895   2.7540   9.6047   1.2659   10.338   2.3964   8.7834   2.6836   32.153   3.5325   29.637   4.2261 2.516075 5.508014 
1 1 1    4   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21    9 o   36.222   3.3698   13.121   2.5548   13.121   2.5548  ?   ?    36.222   3.3698  ?   ?       ?      ? 
1 1 1    4   21   10 f   12.952   4.0559   1.6660   0.8784   1.7527   2.1092   1.6042   1.5052   13.239   6.4128   12.666   4.9677 0.5733938 8.111815 
1 1 1    4   21   11 o   10.766   2.8716   1.1656   0.5173   1.3071   1.0199   1.0199   1.0497   11.433   3.8218   10.099   4.2869 1.333677 5.743115 
1 1 1    4   21   12 o   20.698   2.2235   4.2965   0.6972   4.5353   1.3467   4.0402   1.4458   21.296   2.9566   20.100   3.3219 1.196047 4.447083 
1 1 1    4   21   13 o   45.947   1.4968   20.991   0.9853   22.597   2.1884   19.676   1.7923   47.537   2.2487   44.358   1.9763 3.178879 2.993690 
1 1 1    4   21   14 o   27.528   1.8662   7.5898   0.7599   7.1198   1.5349   8.0507   1.5052   26.683   2.7359   28.374   2.5388 -1.690668 3.732364 
1 1 1    4   21   15 o   16.882   2.5904   2.8438   0.6837   2.7034   1.2972   3.0004   1.4458   16.442   3.5595   17.322   3.7642 -0.8798580 5.180704 
1 1 1    4   21   16 o   28.816   3.1806   8.5401   1.2285   7.5258   3.3767   9.1201   1.9310   27.433   5.5858   30.200   3.0436 -2.766287 6.361173 
1 1 1    4   21   17 o   49.278   1.7597   24.164   1.2473   25.924   2.7430   22.696   2.2875   50.916   2.6259   47.641   2.3431 3.275455 3.519312 
1 1 1    4   21   18 o   59.586   1.4185   35.487   1.2147   34.629   2.3667   36.391   2.4954   58.846   1.9777   60.325   2.0340 -1.479069 2.836959 
1 1 1    4   21   19 o   20.897   2.1096   4.4264   0.6567   3.7332   1.3863   5.0502   1.2477   19.322   3.3049   22.473   2.6230 -3.151199 4.219279 
1 1 1    4   21   20 o   73.466   1.0914   54.043   1.1427   52.156   2.3568   55.820   2.2181   72.219   1.6137   74.713   1.4700 -2.493599 2.182828 
1 1 1    4   21   21 o   26.764   2.3172   7.1605   0.9304   7.3476   1.9013   6.9812   1.8220   27.106   3.3055   26.422   3.2483 0.6844749 4.634404 
1 1 1    4   21   22 o   21.319   2.5373   4.5433   0.8287   4.4759   1.6141   4.6145   1.7032   21.156   3.5216   21.481   3.6537 -0.3251419 5.074533 
1 1 1    4   21   23 o   15.320   3.2633   2.4526   0.7798   3.4658   1.5646   1.4458   1.5547   18.617   3.8118   12.024   5.2978 6.592833 6.526622 
1 1 1    4   21   24 o   20.342   2.8160   4.1411   0.8886   4.0006   1.8022   4.2778   1.7527   20.001   4.0876   20.683   3.8743 -0.6815090 5.631907 
1 1 1    4   21   25 o   45.267   1.4112   20.479   0.9229   19.726   1.8022   21.270   1.8914   44.414   1.9846   46.120   2.0068 -1.706306 2.822399 
1 1 1    4   21   26 o   13.129   3.7159   1.7313   0.8240   2.0498   1.6834   1.4259   1.6141   14.317   5.0044   11.941   5.4944 2.375815 7.431853 
1 1 1    4   21   27 o   56.734   1.0337   32.248   0.8332   31.341   1.7824   33.044   1.5646   55.983   1.5699   57.484   1.3451 -1.501060 2.067381 
1 1 1    4   21   28 o   72.894   1.0490   53.147   1.0908   52.760   2.2478   53.513   2.1191   72.636   1.5312   73.152   1.4344 -0.5162201 2.098084 
1 1 1    4   21   29 o   29.359   2.1029   8.6246   0.9138   8.5260   1.9211   8.7141   1.7428   29.199   3.1226   29.520   2.8175 -0.3204174 4.205837 
1 1 1    4   21   30 o   44.474   1.9181   19.770   1.2408   20.023   2.5845   19.537   2.3865   44.747   2.8003   44.201   2.6218 0.5455055 3.836108 
1 1 1    4   21   31 o   27.344   2.0632   7.5331   0.8252   6.9614   1.8121   8.0110   1.5151   26.384   3.2357   28.304   2.5606 -1.919344 4.126316 
1 1 1    4   21   32 o   0.0000   10.111  -1.5042   0.9831  -1.8121   2.4459  -1.2972   1.6438   0.0000   15.639   0.0000   12.821 0.000000 20.22299 
1 1 1    4   22    0 o   46.547   1.4145   21.666   1.3368   21.666   1.3368   21.666   1.3368   46.547   1.4145   46.547   1.4145 -0.000000 0.000000 
1 1 1    4   22    1 o   18.156   2.4492   3.2887   0.6825   4.1194   1.4656   2.5647   1.2774   20.296   3.3362   16.015   3.5866 4.281553 4.898370 
1 1 1    4   22    2 o   40.967   1.2138   16.773   0.7171   17.111   1.4854   16.458   1.3863   41.366   1.7580   40.568   1.6741 0.7976646 2.427617 
1 1 1    4   22    3 o   13.053   3.2991   1.7233   0.7051   1.5349   1.5448   1.8815   1.2972   12.389   5.1599   13.717   4.1122 -1.327622 6.598114 
1 1 1    4   22    4 o   13.535   2.8107   1.8319   0.6147   1.8319   1.2972   1.8319   1.1685   13.535   4.1545   13.535   3.7868 0.000000 5.621367 
1 1 1    4   22    5 o   16.472   2.3916   2.7139   0.6133   2.7331   1.1883   2.6935   1.2675   16.532   3.2704   16.412   3.4904 0.1202335 4.783169 
1 1 1    4   22    6 o   14.342   2.3461   2.0817   0.5246   2.4558   1.0299   1.6933   1.0695   15.671   2.9989   13.013   3.6089 2.658251 4.692257 
1 1 1    4   22    7 o   64.417   1.1228   41.464   1.0242   41.857   2.2478   41.135   1.8815   64.697   1.7145   64.136   1.4504 0.5610886 2.245667 
1 1 1    4   22    8 o   53.378   1.0904   28.512   0.8341   29.390   1.6438   27.608   1.6933   54.213   1.4954   52.543   1.5874 1.669628 2.180843 
1 1 1    4   22    9 o   40.985   1.3482   16.790   0.7990   16.478   1.5547   17.121   1.6438   40.593   1.8718   41.378   1.9408 -0.7852325 2.696378 
1 1 1    4   22   10 o   18.362   2.3757   3.3713   0.6732   3.3371   1.3269   3.4064   1.3665   18.268   3.3286   18.457   3.3906 -0.1887493 4.751398 
1 1 1    4   22   11 o   20.253   2.1709   4.1479   0.6608   3.4064   1.3467   4.8621   1.2972   18.457   3.3452   22.050   2.7678 -3.593616 4.341801 
1 1 1    4   22   12 o   37.638   2.3363   14.130   1.2889   14.675   2.8024   13.665   2.3865   38.308   3.4980   36.967   3.0981 1.341805 4.672653 
1 1 1    4   22   13 o   28.988   2.1995   8.4779   0.9398   7.2981   1.9409   9.5855   1.8220   27.015   3.3807   30.961   2.8146 -3.945560 4.398973 
1 1 1    4   22   14 o   16.522   4.7881   2.7758   1.3257   3.6936   2.7331   1.9112   2.5746   19.219   6.1321   13.824   7.3552 5.394247 9.576110 
1 1 1    4   22   15 o   15.530   4.2184   2.4266   1.0988   2.1191   2.2379   2.7232   2.1587   14.557   6.3164   16.502   5.5930 -1.944824 8.436720 
1 1 1    4   22   16 o   46.801   2.5884   22.099   1.7323   23.419   3.1094   20.439   3.9114   48.393   3.1125   45.209   4.1367 3.184349 5.176863 
1 1 1    4   22   17 o   5.6511   10.267   0.7877   1.3343  -0.0891   3.7233   1.2774   2.0795   0.0000   19.296   11.302   7.0196 -11.30226 20.53304 
1 1 1    4   22   18 o   31.260   2.0617   9.7528   0.9477   10.051   2.0498   9.4964   1.7626   31.703   3.0829   30.816   2.7382 0.8869781 4.123377 
1 1 1    4   22   19 o   46.518   2.1313   21.657   1.4457   20.260   2.8816   23.063   2.9014   45.011   3.0946   48.024   2.9313 -3.012173 4.262538 
1 1 1    4   22   20 o   40.268   1.6049   16.224   0.9282   16.121   2.0399   16.309   1.7032   40.151   2.4646   40.385   2.0564 -0.2336159 3.209843 
1 1 1    4   22   21 o   3.5879   7.7105  -0.0753   0.8963   0.5149   2.0003  -0.5545   1.6240   7.1758   8.6836   0.0000   12.744 7.175828 15.42090 
1 1 1    4   22   22 o   51.436   1.5966   26.472   1.1852   25.895   2.4261   27.024   2.3172   50.887   2.3304   51.984   2.1829 -1.097366 3.193108 
1 1 1    4   22   23 o   43.738   1.9775   19.108   1.2610   20.082   2.6142   18.201   2.4360   44.813   2.8276   42.662   2.7654 2.150845 3.955071 
1 1 1    4   22   24 o   47.390   1.5324   22.467   1.0488   22.746   2.0399   22.171   2.1587   47.693   2.0927   47.087   2.2391 0.6059761 3.064745 
1 1 1    4   22   25 o   31.925   3.0181   10.164   1.4355   10.497   3.1985   9.8925   2.6043   32.398   4.6084   31.452   3.8985 0.9460278 6.036214 
1 1 1    4   23    0 o   41.198   3.4712   16.973   2.9806   16.973   2.9806   16.973   2.9806   41.198   3.4712   41.198   3.4712 -0.000000 0.000000 
1 1 1    4   23    1 o   4.8240   8.2489   0.4902   1.0003   0.9308   1.8022  -0.0594   2.2478   9.6479   6.8840   0.0000   14.993 9.647932 16.49772 
1 1 1    4   23    2 o   12.668   7.0098   1.9931   1.1905   0.9902   4.3868   2.3667   1.6339   9.9511   13.237   15.384   4.6174 -5.432918 14.01950 
1 1 1    4   23    3 o   17.920   4.0983   3.6811   1.0546   1.6834   2.4162   5.2285   1.8716   12.975   7.2728   22.866   3.7800 -9.891222 8.196505 
1 1 1    4   23    4 o   30.583   1.8434   9.1952   0.7905   10.219   2.0003   8.5260   1.3071   31.968   2.9889   29.199   2.1585 2.768347 3.686804 
1 1 1    4   23    5 o   7.7241   7.6570   0.9670   1.0924   2.3865   2.6637  -0.0198   1.8518   15.448   7.0245   0.0000   13.608 15.44823 15.31399 
1 1 1    4   23    6 o   40.433   2.1618   16.371   1.2527   16.171   2.8618   16.527   2.2280   40.213   3.4134   40.654   2.6537 -0.4408340 4.323606 
1 1 1    4   23    7 o   22.773   3.5503   5.1016   1.2446   5.9711   2.9212   4.4561   2.1686   24.436   5.3841   21.109   4.6291 3.326502 7.100501 
1 1 1    4   23    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   23    9 o   29.023   2.5894   8.4132   1.1271   9.4271   2.3469   7.4763   2.1686   30.704   3.6096   27.343   3.7135 3.360712 5.178729 
1 1 1    4   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   23   11 f   31.454   3.7251   9.8119   1.6942   10.299   4.3075   9.4964   2.7925   32.091   6.1266   30.816   4.2393 1.275038 7.450259 
1 1 1    4   23   12 o   0.0000   11.014  -1.7709   1.2085  -2.4855   2.5746  -1.1388   2.2776   0.0000   16.046   0.0000   15.092 0.000000 22.02766 
1 1 1    4   23   13 o   7.2699   11.584   0.6957   2.3361   0.1683   5.4661   1.0893   4.0798   4.1029   19.634   10.437   12.299 -6.333847 23.16803 
1 1 1    4   23   14 o   3.7565   10.299  -0.1447   1.5030   0.5644   3.2282  -0.7625   2.8123   7.5129   11.962   0.0000   16.770 7.512902 20.59883 
1 1 1    4   23   15 o   25.181   3.2712   6.3492   1.2686   6.1395   2.6241   6.5455   2.4558   24.778   4.8254   25.584   4.4180 -0.8061581 6.542430 
1 1 1    4   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    1 o  180.625   1.6916  326.254   6.1395  326.254   6.1395  326.254   6.1395  180.625   1.6916  180.625   1.6916 -0.000000 0.000000 
1 1 1    5    0    2 o  456.532   5.2139  2084.22   47.878  2084.22   47.878  2084.22   47.878  456.532   5.2139  456.532   5.2139 -0.000000 0.000000 
1 1 1    5    0    3 o   24.273   0.6243   5.8919   0.3070   5.8919   0.3070   5.8919   0.3070   24.273   0.6243   24.273   0.6243 -0.000000 0.000000 
1 1 1    5    0    4 o  154.409   1.8487  238.420   5.7434  238.420   5.7434  238.420   5.7434  154.409   1.8487  154.409   1.8487 -0.000000 0.000000 
1 1 1    5    0    5 o  456.813   5.2279  2086.78   48.037  2086.78   48.037  2086.78   48.037  456.813   5.2279  456.813   5.2279 -0.000000 0.000000 
1 1 1    5    0    6 o  246.656   2.6475  608.394   13.131  608.394   13.131  608.394   13.131  246.656   2.6475  246.656   2.6475 -0.000000 0.000000 
1 1 1    5    0    7 o  121.713   1.3954  148.140   3.4163  148.140   3.4163  148.140   3.4163  121.713   1.3954  121.713   1.3954 -0.000000 0.000000 
1 1 1    5    0    8 o   20.563   0.7101   4.2283   0.2971   4.2283   0.2971   4.2283   0.2971   20.563   0.7101   20.563   0.7101 -0.000000 0.000000 
1 1 1    5    0    9 o  103.764   1.5064  107.669   3.1490  107.669   3.1490  107.669   3.1490  103.764   1.5064  103.764   1.5064 -0.000000 0.000000 
1 1 1    5    0   10 o  702.437   17.877  4934.18  254.343  4934.18  254.343  4934.18  254.343  702.437   17.877  702.437   17.877 -0.000000 0.000000 
1 1 1    5    0   11 o  248.847   3.3381  619.247   16.725  619.247   16.725  619.247   16.725  248.847   3.3381  248.847   3.3381 -0.000000 0.000000 
1 1 1    5    0   12 o  400.526   5.1514  1604.21   41.531  1604.21   41.531  1604.21   41.531  400.526   5.1514  400.526   5.1514 -0.000000 0.000000 
1 1 1    5    0   13 o  360.555   3.8587  1300.00   27.974  1300.00   27.974  1300.00   27.974  360.555   3.8587  360.555   3.8587 -0.000000 0.000000 
1 1 1    5    0   14 o  350.391   3.7849  1227.74   26.667  1227.74   26.667  1227.74   26.667  350.391   3.7849  350.391   3.7849 -0.000000 0.000000 
1 1 1    5    0   15 o  277.182   3.0361  768.298   16.923  768.298   16.923  768.298   16.923  277.182   3.0361  277.182   3.0361 -0.000000 0.000000 
1 1 1    5    0   16 o   24.212   1.1193   5.8622   0.5545   5.8622   0.5545   5.8622   0.5545   24.212   1.1193   24.212   1.1193 -0.000000 0.000000 
1 1 1    5    0   17 o  211.001   2.3940  445.212   10.160  445.212   10.160  445.212   10.160  211.001   2.3940  211.001   2.3940 -0.000000 0.000000 
1 1 1    5    0   18 o  351.015   4.0754  1232.12   28.776  1232.12   28.776  1232.12   28.776  351.015   4.0754  351.015   4.0754 -0.000000 0.000000 
1 1 1    5    0   19 o   36.508   1.5276   13.329   1.1388   13.329   1.1388   13.329   1.1388   36.508   1.5276   36.508   1.5276 -0.000000 0.000000 
1 1 1    5    0   20 o  240.368   2.6569  577.766   12.843  577.766   12.843  577.766   12.843  240.368   2.6569  240.368   2.6569 -0.000000 0.000000 
1 1 1    5    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   23 o   77.318   1.1694   59.781   1.8220   59.781   1.8220   59.781   1.8220   77.318   1.1694   77.318   1.1694 -0.000000 0.000000 
1 1 1    5    0   24 o  450.144   4.7834  2026.30   43.293  2026.30   43.293  2026.30   43.293  450.144   4.7834  450.144   4.7834 -0.000000 0.000000 
1 1 1    5    0   25 o  141.571   1.8589  200.425   5.2978  200.425   5.2978  200.425   5.2978  141.571   1.8589  141.571   1.8589 -0.000000 0.000000 
1 1 1    5    0   26 o  600.480   6.3002  3605.76   76.060  3605.76   76.060  3605.76   76.060  600.480   6.3002  600.480   6.3002 -0.000000 0.000000 
1 1 1    5    0   27 o   33.790   1.6869   11.417   1.1685   11.417   1.1685   11.417   1.1685   33.790   1.6869   33.790   1.6869 -0.000000 0.000000 
1 1 1    5    0   28 o  197.340   2.4907  389.432   9.8925  389.432   9.8925  389.432   9.8925  197.340   2.4907  197.340   2.4907 -0.000000 0.000000 
1 1 1    5    0   29 o   91.480   1.3432   83.685   2.4756   83.685   2.4756   83.685   2.4756   91.480   1.3432   91.480   1.3432 -0.000000 0.000000 
1 1 1    5    0   30 o   42.963   1.3725   18.458   1.1982   18.458   1.1982   18.458   1.1982   42.963   1.3725   42.963   1.3725 -0.000000 0.000000 
1 1 1    5    0   31 o   35.838   1.5286   12.843   1.1190   12.843   1.1190   12.843   1.1190   35.838   1.5286   35.838   1.5286 -0.000000 0.000000 
1 1 1    5    0   32 o  254.248   2.9083  646.419   14.873  646.419   14.873  646.419   14.873  254.248   2.9083  254.248   2.9083 -0.000000 0.000000 
1 1 1    5    0   33 o   92.753   1.3829   86.032   2.5845   86.032   2.5845   86.032   2.5845   92.753   1.3829   92.753   1.3829 -0.000000 0.000000 
1 1 1    5    0   34 o  123.084   1.7019  151.497   4.2184  151.497   4.2184  151.497   4.2184  123.084   1.7019  123.084   1.7019 -0.000000 0.000000 
1 1 1    5    0   35 o  100.654   1.3632  101.312   2.7628  101.312   2.7628  101.312   2.7628  100.654   1.3632  100.654   1.3632 -0.000000 0.000000 
1 1 1    5    0   36 o  215.160   2.5211  462.937   10.912  462.937   10.912  462.937   10.912  215.160   2.5211  215.160   2.5211 -0.000000 0.000000 
1 1 1    5    0   37 o  161.643   2.0303  261.285   6.6049  261.285   6.6049  261.285   6.6049  161.643   2.0303  161.643   2.0303 -0.000000 0.000000 
1 1 1    5    0   38 o  114.108   1.5943  130.207   3.6639  130.207   3.6639  130.207   3.6639  114.108   1.5943  114.108   1.5943 -0.000000 0.000000 
1 1 1    5    0   39 o  191.405   2.3499  366.359   9.0508  366.359   9.0508  366.359   9.0508  191.405   2.3499  191.405   2.3499 -0.000000 0.000000 
1 1 1    5    0   40 o  151.315   2.1347  228.963   6.5059  228.963   6.5059  228.963   6.5059  151.315   2.1347  151.315   2.1347 -0.000000 0.000000 
1 1 1    5    0   41 o   64.521   1.7564   41.630   2.2974   41.630   2.2974   41.630   2.2974   64.521   1.7564   64.521   1.7564 -0.000000 0.000000 
1 1 1    5    0   42 o  313.371   4.2950  982.012   27.103  982.012   27.103  982.012   27.103  313.371   4.2950  313.371   4.2950 -0.000000 0.000000 
1 1 1    5    0   43 o   12.860   6.2299   1.6537   1.9904   1.6537   1.9904   1.6537   1.9904   12.860   6.2299   12.860   6.2299 -0.000000 0.000000 
1 1 1    5    0   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   46 o   69.351   1.8390   48.096   2.5845   48.096   2.5845   48.096   2.5845   69.351   1.8390   69.351   1.8390 -0.000000 0.000000 
1 1 1    5    0   47 o  231.017   2.7590  533.690   12.824  533.690   12.824  533.690   12.824  231.017   2.7590  231.017   2.7590 -0.000000 0.000000 
1 1 1    5    0   48 o  121.652   1.8941  147.991   4.6442  147.991   4.6442  147.991   4.6442  121.652   1.8941  121.652   1.8941 -0.000000 0.000000 
1 1 1    5    0   49 o  244.944   2.8437  599.977   14.012  599.977   14.012  599.977   14.012  244.944   2.8437  244.944   2.8437 -0.000000 0.000000 
1 1 1    5    0   50 o   89.880   1.7296   80.784   3.1391   80.784   3.1391   80.784   3.1391   89.880   1.7296   89.880   1.7296 -0.000000 0.000000 
1 1 1    5    0   51 o  113.678   1.8491  129.226   4.2382  129.226   4.2382  129.226   4.2382  113.678   1.8491  113.678   1.8491 -0.000000 0.000000 
1 1 1    5    0   52 o  163.107   2.2430  266.038   7.3674  266.038   7.3674  266.038   7.3674  163.107   2.2430  163.107   2.2430 -0.000000 0.000000 
1 1 1    5    0   53 o   22.931   5.8759   5.2582   3.0400   5.2582   3.0400   5.2582   3.0400   22.931   5.8759   22.931   5.8759 -0.000000 0.000000 
1 1 1    5    0   54 o  141.750   4.8491  200.930   13.982  200.930   13.982  200.930   13.982  141.750   4.8491  141.750   4.8491 -0.000000 0.000000 
1 1 1    5    0   55 o   26.757   4.8522   7.1594   2.8321   7.1594   2.8321   7.1594   2.8321   26.757   4.8522   26.757   4.8522 -0.000000 0.000000 
1 1 1    5    0   56 o   0.0000   16.740  -0.4555   2.8024  -0.4555   2.8024  -0.4555   2.8024   0.0000   16.740   0.0000   16.740 -0.000000 0.000000 
1 1 1    5    0   57 o   20.296   6.2565   4.1194   2.9311   4.1194   2.9311   4.1194   2.9311   20.296   6.2565   20.296   6.2565 -0.000000 0.000000 
1 1 1    5    0   58 o   94.341   2.1072   89.003   4.0204   89.003   4.0204   89.003   4.0204   94.341   2.1072   94.341   2.1072 -0.000000 0.000000 
1 1 1    5    0   59 f  176.642   2.7176  312.025   9.6746  312.025   9.6746  312.025   9.6746  176.642   2.7176  176.642   2.7176 -0.000000 0.000000 
1 1 1    5    0   60 o   30.412   5.0229   9.2488   3.3074   9.2488   3.3074   9.2488   3.3074   30.412   5.0229   30.412   5.0229 -0.000000 0.000000 
1 1 1    5    0   61 o   39.966   4.3920   15.973   3.7035   15.973   3.7035   15.973   3.7035   39.966   4.3920   39.966   4.3920 -0.000000 0.000000 
1 1 1    5    0   62 o   29.199   6.7075   8.5260   4.3670   8.5260   4.3670   8.5260   4.3670   29.199   6.7075   29.199   6.7075 -0.000000 0.000000 
1 1 1    5    0   63 o   15.608   11.057   2.4360   4.6739   2.4360   4.6739   2.4360   4.6739   15.608   11.057   15.608   11.057 -0.000000 0.000000 
1 1 1    5    0   64 o   32.959   5.4527   10.863   3.8916   10.863   3.8916   10.863   3.8916   32.959   5.4527   32.959   5.4527 -0.000000 0.000000 
1 1 1    5    0   65 o   59.123   3.7500   34.955   4.5749   34.955   4.5749   34.955   4.5749   59.123   3.7500   59.123   3.7500 -0.000000 0.000000 
1 1 1    5    0   66 o   21.273   8.6961   4.5254   4.4561   4.5254   4.4561   4.5254   4.4561   21.273   8.6961   21.273   8.6961 -0.000000 0.000000 
1 1 1    5    0   67 o   51.062   4.4060   26.073   4.6937   26.073   4.6937   26.073   4.6937   51.062   4.4060   51.062   4.4060 -0.000000 0.000000 
1 1 1    5    0   68 o   67.638   3.3362   45.749   4.6244   45.749   4.6244   45.749   4.6244   67.638   3.3362   67.638   3.3362 -0.000000 0.000000 
1 1 1    5    0   69 o   17.661   9.4633   3.1193   4.2382   3.1193   4.2382   3.1193   4.2382   17.661   9.4633   17.661   9.4633 -0.000000 0.000000 
1 1 1    5    0   70 o  113.079   2.9349  127.870   6.7237  127.870   6.7237  127.870   6.7237  113.079   2.9349  113.079   2.9349 -0.000000 0.000000 
1 1 1    5    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    1 o  287.523   1.9878  826.661   8.1220  820.573   16.121  832.842   16.369  286.456   2.8002  288.590   2.8222 -2.133575 3.975650 
1 1 1    5    1    2 o  152.634   1.1000  232.965   2.3864  231.479   4.7433  234.469   4.8027  152.144   1.5509  153.124   1.5603 -0.9796448 2.199944 
1 1 1    5    1    3 o  143.763   1.0382  206.679   2.1215  206.485   4.2679  206.871   4.2184  143.696   1.4775  143.830   1.4591 -0.1343231 2.076476 
1 1 1    5    1    4 o  199.621   1.5150  398.431   4.2995  405.197   8.7042  391.828   8.4963  201.295   2.1506  197.947   2.1346 3.348404 3.030086 
1 1 1    5    1    5 o   97.116   0.9734   94.149   1.3437   89.656   2.5647   99.093   2.8222   94.687   1.3448   99.546   1.4076 -4.858597 1.946710 
1 1 1    5    1    6 o  305.705   2.2887  934.555   9.9470  932.896   19.904  936.213   19.884  305.433   3.2411  305.976   3.2322 -0.5425720 4.577322 
1 1 1    5    1    7 o  279.907   2.1200  783.477   8.4368  783.161   16.834  783.795   16.913  279.850   2.9917  279.963   3.0045 -0.1132202 4.239971 
1 1 1    5    1    8 o  524.423   4.7491  2746.88   35.394  2645.50   68.000  2856.92   73.813  514.344   6.5684  534.502   6.8608 -20.15796 9.498106 
1 1 1    5    1    9 o  620.211   5.5872  3846.42   49.316  3883.30   99.410  3810.12   97.865  623.161   7.9259  617.261   7.8771 5.899536 11.17447 
1 1 1    5    1   10 o  146.849   1.3588  215.750   2.8332  213.040   5.8820  218.269   5.4661  145.959   2.0012  147.739   1.8385 -1.780212 2.717533 
1 1 1    5    1   11 o  447.311   3.3308  2000.88   21.181  2004.00   42.343  1997.75   42.382  447.660   4.7046  446.962   4.7163 0.6984558 6.661572 
1 1 1    5    1   12 o  296.819   2.4719  881.009   10.437  885.631   20.934  876.412   20.815  297.596   3.4966  296.043   3.4949 1.553009 4.943724 
1 1 1    5    1   13 o  544.096   4.4285  2960.41   34.272  2962.36   68.564  2958.45   68.525  544.276   6.2626  543.917   6.2631 0.3594360 8.857052 
1 1 1    5    1   14 o  385.847   3.1571  1488.78   17.327  1487.10   34.658  1490.45   34.649  385.630   4.4679  386.064   4.4616 -0.4337463 6.314104 
1 1 1    5    1   15 o  615.830   4.9584  3792.37   43.428  3815.50   87.339  3769.50   86.379  617.697   7.0297  613.963   6.9947 3.734497 9.916797 
1 1 1    5    1   16 o  186.294   1.7100  347.315   4.5218  340.791   9.3875  353.377   8.7240  184.605   2.5253  187.983   2.3063 -3.377991 3.419955 
1 1 1    5    1   17 f  315.549   2.6192  995.687   11.756  998.687   23.706  992.736   23.320  316.020   3.7288  315.077   3.6792 0.9429932 5.238360 
1 1 1    5    1   18 o  152.143   1.7083  231.711   3.6862  235.717   7.0109  227.270   7.7734  153.531   2.2665  150.755   2.5565 2.775909 3.416517 
1 1 1    5    1   19 o  207.737   1.7865  431.543   5.2804  430.784   10.516  432.309   10.605  207.553   2.5181  207.921   2.5349 -0.3670502 3.573065 
1 1 1    5    1   20 o  199.707   5.3746  398.829   21.756  398.829   21.756  ?   ?   199.707   5.3746  ?   ?       ?      ? 
1 1 1    5    1   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   23 o  232.725   1.8438  541.610   6.1023  540.077   12.190  543.147   12.220  232.396   2.6080  233.055   2.6070 -0.6595154 3.687592 
1 1 1    5    1   24 o  248.996   1.9451  619.990   6.8871  618.979   13.784  621.000   13.764  248.793   2.7550  249.199   2.7466 -0.4056549 3.890178 
1 1 1    5    1   25 o  186.896   1.5476  349.298   4.1144  351.030   8.2487  347.574   8.2091  187.358   2.1885  186.434   2.1888 0.9245605 3.095222 
1 1 1    5    1   26 o  359.992   3.0313  1295.91   15.524  1290.71   30.826  1301.19   31.272  359.264   4.2649  360.720   4.3089 -1.455139 6.062652 
1 1 1    5    1   27 o  262.522   2.1729  688.779   8.0844  697.129   17.082  681.276   15.349  264.032   3.2152  261.013   2.9239 3.019501 4.345844 
1 1 1    5    1   28 o  197.520   1.6991  390.092   4.7674  391.699   9.8727  388.590   9.2191  197.914   2.4787  197.127   2.3247 0.7870941 3.398217 
1 1 1    5    1   29 o  112.860   1.0555  127.367   1.6956  126.622   3.3569  128.127   3.4262  112.526   1.4819  113.193   1.5035 -0.6668320 2.110990 
1 1 1    5    1   30 o  121.408   1.1788  147.270   2.0333  144.139   3.8916  150.695   4.2580  120.058   1.6099  122.758   1.7222 -2.699745 2.357546 
1 1 1    5    1   31 o  241.781   2.0338  584.493   6.9726  582.687   13.309  586.480   14.646  241.389   2.7412  242.173   3.0051 -0.7843170 4.067535 
1 1 1    5    1   32 o  163.747   1.3815  268.132   3.2183  268.712   6.4366  267.553   6.4366  163.924   1.9517  163.570   1.9558 0.3537750 2.763009 
1 1 1    5    1   33 o   37.719   1.0314   14.247   0.5584   13.834   1.1685   14.626   1.0695   37.194   1.5390   38.244   1.3735 -1.050133 2.062783 
1 1 1    5    1   34 o  233.265   1.9752  543.743   6.5249  550.960   13.873  537.334   12.319  234.725   2.9368  231.805   2.6420 2.920654 3.950374 
1 1 1    5    1   35 o  236.413   2.0410  558.655   6.8421  564.259   14.418  553.594   13.022  237.541   3.0157  235.286   2.7511 2.255569 4.082028 
1 1 1    5    1   36 o   49.124   1.1353   24.110   0.7940   24.400   1.7329   23.865   1.4656   49.396   1.7240   48.852   1.4777 0.5442657 2.270628 
1 1 1    5    1   37 o  132.026   1.3641  173.908   2.5288  178.352   5.6543  170.311   4.5749  133.549   2.1004  130.503   1.7412 3.045135 2.728270 
1 1 1    5    1   38 o  225.026   1.9611  506.259   6.2582  508.627   13.160  504.112   11.932  225.528   2.8990  224.524   2.6417 1.003326 3.922129 
1 1 1    5    1   39 o  172.043   1.5881  295.971   3.8814  296.438   8.0606  295.537   7.4862  172.174   2.3251  171.912   2.1637 0.2618866 3.176142 
1 1 1    5    1   40 o  200.126   1.6385  400.503   4.6640  399.760   9.3281  401.245   9.3281  199.940   2.3193  200.311   2.3150 -0.3711090 3.276933 
1 1 1    5    1   41 o   74.217   1.0185   55.077   1.0793   56.216   2.1785   53.958   2.1389   74.977   1.4390   73.456   1.4418 1.521049 2.036998 
1 1 1    5    1   42 o   56.268   1.2048   31.669   0.9728   32.113   1.9211   31.212   1.9706   56.669   1.6704   55.868   1.7366 0.8007278 2.409559 
1 1 1    5    1   43 o  225.722   1.8521  509.498   5.9458  510.043   12.012  508.964   11.774  225.841   2.6438  225.602   2.5945 0.2391052 3.704244 
1 1 1    5    1   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   46 o  110.505   1.3697  122.165   2.1519  123.206   4.1194  121.027   4.5056  110.998   1.8404  110.012   2.0291 0.9857178 2.739342 
1 1 1    5    1   47 o  132.341   1.5368  174.987   2.8465  173.767   5.1096  176.520   6.4267  131.821   1.9241  132.861   2.3969 -1.040070 3.073654 
1 1 1    5    1   48 o   26.628   3.1997   7.1613   1.2822   7.7437   2.3568   6.4663   2.8123   27.827   3.9537   25.429   5.0319 2.398607 6.399346 
1 1 1    5    1   49 o  122.376   1.4320  149.661   2.4853  148.140   4.6739  151.388   5.3077  121.713   1.9052  123.040   2.1383 -1.327049 2.863918 
1 1 1    5    1   50 o   66.590   1.4118   44.350   1.3492   45.304   2.6935   43.392   2.7034   67.308   1.9720   65.873   2.0209 1.435013 2.823625 
1 1 1    5    1   51 o  136.091   1.4404  185.228   2.7920  183.729   5.6543  186.690   5.5156  135.547   2.0699  136.635   2.0037 -1.087814 2.880867 
1 1 1    5    1   52 o   61.832   1.4811   38.224   1.3163   38.629   2.6935   37.837   2.5746   62.152   2.1303   61.512   2.0583 0.6405983 2.962261 
1 1 1    5    1   53 o  106.690   1.5767  113.797   2.4027  115.511   4.9116  112.155   4.7036  107.476   2.2612  105.903   2.1979 1.573212 3.153378 
1 1 1    5    1   54 o  168.233   3.0988  283.249   7.4358  287.259   14.170  278.822   15.646  169.487   4.1300  166.980   4.6210 2.507477 6.197651 
1 1 1    5    1   55 o   0.0000   11.732  -2.3597   1.2385  -1.0299   1.8815  -4.9215   3.6243   0.0000   13.717   0.0000   19.038 0.000000 23.46431 
1 1 1    5    1   56 o   47.572   2.1847   22.631   1.5175   22.865   3.0499   22.399   3.0202   47.817   3.0894   47.328   3.0899 0.4891624 4.369406 
1 1 1    5    1   57 o   4.3943   9.5550  -0.7635   1.3534   0.7724   2.7727  -2.2280   2.6439   8.7886   10.040   0.0000   16.260 8.788558 19.10998 
1 1 1    5    1   58 o  121.621   1.6188  147.767   2.7954  145.476   5.2483  150.378   5.9811  120.614   2.1564  122.629   2.4149 -2.015144 3.237553 
1 1 1    5    1   59 o  131.452   1.7598  172.840   3.2889  173.639   6.2583  171.955   6.9317  131.772   2.3537  131.132   2.6169 0.6403046 3.519649 
1 1 1    5    1   60 o   48.506   2.3941   23.526   1.6950   23.479   3.2480   23.578   3.5451   48.455   3.2430   48.557   3.5226 -0.1020737 4.788150 
1 1 1    5    1   61 o   69.931   2.0530   48.902   2.0718   50.839   4.1887   47.007   4.0996   71.301   2.8792   68.561   2.9272 2.739990 4.105908 
1 1 1    5    1   62 o   17.853   5.5620   3.4887   1.5918   5.4364   3.1787   1.5349   3.1886   23.316   6.0353   12.389   9.3445 10.92713 11.12407 
1 1 1    5    1   63 o   54.188   2.5104   29.391   1.9826   32.232   4.0204   26.628   3.9114   56.774   3.4367   51.602   3.6602 5.171616 5.020761 
1 1 1    5    1   64 o   23.980   4.8346   5.8851   1.8185   4.8027   4.0105   6.7831   3.3272   21.915   7.7719   26.044   5.7523 -4.129490 9.669137 
1 1 1    5    1   65 o   47.685   2.8948   22.668   1.9719   23.211   4.6640   22.271   3.4163   48.178   4.6190   47.192   3.4905 0.9864006 5.789560 
1 1 1    5    1   66 o   24.657   5.9618   6.0992   2.3460   5.9612   5.5949   6.1989   4.0402   24.416   9.5786   24.898   7.1010 -0.4819336 11.92365 
1 1 1    5    1   67 o  102.575   2.2166  105.185   3.2574  106.025   6.7930  104.411   6.2583  102.968   3.2474  102.182   3.0178 0.7867813 4.433129 
1 1 1    5    1   68 o   39.949   3.7009   15.989   2.2212   15.220   4.5749   16.715   4.3174   39.013   5.4787   40.884   4.9771 -1.871487 7.401856 
1 1 1    5    1   69 f   47.686   3.6282   22.754   2.5691   23.033   4.9116   22.449   5.3869   47.993   4.8699   47.380   5.3794 0.6125908 7.256322 
1 1 1    5    1   70 o   31.206   5.4509   9.6250   2.6735   11.328   6.0306   8.2685   4.8027   33.658   8.0064   28.755   7.3991 4.902603 10.90178 
1 1 1    5    2    0 o  285.931   2.7916  817.562   16.042  817.562   16.042  817.562   16.042  285.931   2.7916  285.931   2.7916 -0.000000 0.000000 
1 1 1    5    2    1 f  117.111   0.9275  137.139   1.5445  138.307   3.1292  136.000   3.0499  117.604   1.3229  116.619   1.3004 0.9850616 1.855052 
1 1 1    5    2    2 o  225.200   1.6972  507.146   5.4339  508.647   10.912  505.656   10.823  225.532   2.4064  224.868   2.3939 0.6639709 3.394325 
1 1 1    5    2    3 o  427.084   3.4454  1823.96   20.928  1835.13   42.105  1812.92   41.610  428.385   4.8865  425.784   4.8585 2.600281 6.890835 
1 1 1    5    2    4 o  161.723   1.3782  261.397   3.1686  255.185   6.1593  267.979   6.5257  159.745   1.9164  163.701   1.9812 -3.955505 2.756361 
1 1 1    5    2    5 o  115.310   1.0842  132.475   1.7606  127.394   3.2084  138.654   3.9015  112.869   1.4124  117.751   1.6452 -4.882065 2.168335 
1 1 1    5    2    6 o  110.584   0.8204  122.286   1.2897  121.592   2.5647  122.988   2.5944  110.269   1.1569  110.900   1.1636 -0.6313019 1.640839 
1 1 1    5    2    7 o  365.249   2.5168  1334.06   13.064  1337.25   26.192  1330.89   26.063  365.684   3.5638  364.814   3.5548 0.8703003 5.033641 
1 1 1    5    2    8 o  527.893   4.8508  2798.65   35.963  2654.81   77.972  2921.79   66.752  515.249   7.5116  540.536   6.1398 -25.28723 9.701612 
1 1 1    5    2    9 o   49.878   0.6020   24.870   0.4282   25.717   0.8714   24.053   0.8417   50.711   0.8520   49.044   0.8507 1.667686 1.204037 
1 1 1    5    2   10 o  284.749   2.3537  810.811   9.5334  812.611   19.151  809.026   18.983  285.063   3.3396  284.434   3.3176 0.6294556 4.707359 
1 1 1    5    2   11 o  243.965   1.8669  595.178   6.4760  598.214   13.022  592.174   12.883  244.584   2.6477  243.346   2.6328 1.237976 3.733881 
1 1 1    5    2   12 o  149.787   1.5064  223.598   3.2020  240.737   6.8525  208.564   6.0108  155.157   2.1927  144.418   2.0663 10.73953 3.012890 
1 1 1    5    2   13 o  495.699   3.6690  2457.18   25.855  2463.76   51.770  2450.61   51.651  496.362   5.1878  495.036   5.1897 1.326447 7.337992 
1 1 1    5    2   14 o  400.909   2.9840  1607.26   17.007  1616.53   34.153  1598.06   33.876  402.061   4.2251  399.757   4.2149 2.303253 5.967957 
1 1 1    5    2   15 o  245.226   2.0614  601.352   7.1915  599.749   14.329  602.967   14.438  244.898   2.9082  245.554   2.9224 -0.6561890 4.122889 
1 1 1    5    2   16 o  205.714   1.6104  423.184   4.7111  423.229   9.4073  423.140   9.4370  205.725   2.2738  205.704   2.2812 0.2166748E-01 3.220868 
1 1 1    5    2   17 o  225.936   1.9827  511.169   6.3028  502.349   13.725  518.658   11.655  224.131   3.0411  227.741   2.5446 -3.609268 3.965309 
1 1 1    5    2   18 o  419.091   3.1436  1756.36   18.730  1766.73   37.580  1746.05   37.342  420.325   4.4468  417.858   4.4446 2.466797 6.287179 
1 1 1    5    2   19 o  246.402   1.9880  607.360   6.9477  612.345   13.358  601.957   14.477  247.456   2.6846  245.348   2.9328 2.107849 3.975982 
1 1 1    5    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   22 o  423.851   3.1871  1796.41   19.205  1812.02   38.708  1781.05   38.114  425.678   4.5227  422.025   4.4918 3.653961 6.374188 
1 1 1    5    2   23 o  306.609   2.3588  940.048   10.282  944.303   20.795  935.886   20.340  307.295   3.3651  305.922   3.3064 1.372620 4.717691 
1 1 1    5    2   24 o  362.075   2.7440  1310.96   14.125  1321.10   28.380  1300.91   28.123  363.469   3.8833  360.681   3.8777 2.788239 5.487904 
1 1 1    5    2   25 o  272.931   2.6095  744.914   10.140  744.958   20.181  744.869   20.379  272.939   3.6723  272.923   3.7083 0.1632690E-01 5.218934 
1 1 1    5    2   26 o  268.639   1.9435  721.396   7.4185  739.838   15.161  703.724   14.527  272.000   2.7727  265.278   2.7241 6.721680 3.886973 
1 1 1    5    2   27 o   20.376   1.3253   4.1523   0.3982   4.7036   0.8219   3.6342   0.7724   21.688   1.8186   19.064   1.9283 2.624350 2.650586 
1 1 1    5    2   28 o  160.422   1.4279  256.470   3.2251  267.622   7.1396  247.283   5.8820  163.592   2.1678  157.252   1.8593 6.339401 2.855898 
1 1 1    5    2   29 o  368.069   2.9742  1353.75   15.507  1373.62   32.866  1336.00   29.361  370.624   4.4077  365.514   3.9945 5.110352 5.948430 
1 1 1    5    2   30 o  131.038   1.1547  171.125   2.1184  177.243   4.7829  166.261   3.8025  133.133   1.7843  128.942   1.4662 4.190308 2.309425 
1 1 1    5    2   31 o   40.102   1.0639   16.037   0.6091   16.646   1.3368   15.527   1.1190   40.799   1.6067   39.404   1.3952 1.395161 2.127866 
1 1 1    5    2   32 o   37.639   1.1352   14.132   0.6120   14.626   1.3368   13.715   1.1289   38.244   1.7096   37.034   1.4940 1.210220 2.270373 
1 1 1    5    2   33 o   76.626   0.8891   58.726   0.9688   58.484   2.0201   58.949   1.8617   76.475   1.3095   76.778   1.2029 -0.3036880 1.778190 
1 1 1    5    2   34 o   42.315   0.9565   17.874   0.5805   16.973   1.1091   18.864   1.2180   41.198   1.3247   43.433   1.3802 -2.234837 1.913096 
1 1 1    5    2   35 o  111.746   1.0164  124.870   1.6165  124.028   3.2183  125.721   3.2480  111.368   1.4356  112.125   1.4391 -0.7576599 2.032774 
1 1 1    5    2   36 o  255.255   1.8850  651.472   6.8390  659.579   13.853  643.567   13.507  256.823   2.6831  253.686   2.6483 3.136490 3.769928 
1 1 1    5    2   37 o   93.654   0.9502   87.705   1.2674   86.389   2.5152   89.042   2.5548   92.945   1.3434   94.362   1.3442 -1.416832 1.900353 
1 1 1    5    2   38 o   70.076   1.0040   49.105   1.0051   48.918   2.0003   49.294   2.0201   69.941   1.4156   70.210   1.4242 -0.2684937 2.008060 
1 1 1    5    2   39 o  163.003   1.2901  265.710   2.9905  263.275   5.9910  268.137   5.9711  162.258   1.8357  163.749   1.8132 -1.491409 2.580256 
1 1 1    5    2   40 o  112.185   1.0448  125.855   1.6686  125.454   3.3371  126.256   3.3371  112.006   1.4799  112.364   1.4753 -0.3574829 2.089645 
1 1 1    5    2   41 o  183.852   1.4515  338.013   3.7950  339.336   7.6249  336.702   7.5555  184.211   2.0581  183.494   2.0474 0.7163544 2.903019 
1 1 1    5    2   42 o   50.079   1.2746   25.091   0.9183   25.677   1.8121   24.489   1.8617   50.672   1.7576   49.486   1.8465 1.186409 2.549293 
1 1 1    5    2   43 o  115.054   1.1752  132.355   1.9257  134.316   3.9015  130.444   3.8025  115.895   1.6712  114.212   1.6527 1.682625 2.350384 
1 1 1    5    2   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   45 o  117.860   1.2811  138.915   2.1507  138.673   4.3769  139.149   4.2283  117.760   1.8440  117.961   1.7788 -0.2016373 2.562114 
1 1 1    5    2   46 o   87.343   1.0986   76.287   1.3689   76.367   2.7628   76.209   2.7133   87.388   1.5667   87.298   1.5404 0.9069824E-01 2.197154 
1 1 1    5    2   47 f   58.128   1.3022   33.805   1.0868   32.490   2.1785   35.114   2.1686   57.000   1.8800   59.257   1.8024 -2.257187 2.604448 
1 1 1    5    2   48 o  149.656   1.4084  223.918   2.9988  226.537   6.1395  221.418   5.8622  150.512   2.0259  148.801   1.9569 1.710434 2.816727 
1 1 1    5    2   49 o  132.930   1.4674  176.702   2.7801  175.966   5.5453  177.441   5.5751  132.652   2.0740  133.207   2.0764 -0.5549774 2.934787 
1 1 1    5    2   50 o  135.720   1.3945  184.192   2.6957  185.116   5.4364  183.284   5.3473  136.057   1.9834  135.382   1.9607 0.6748962 2.788931 
1 1 1    5    2   51 o   86.509   1.4177   74.832   1.7487   74.733   3.3371   74.941   3.6738   86.449   1.9090   86.569   2.0965 -0.1201859 2.835447 
1 1 1    5    2   52 o   91.221   1.6638   82.801   2.0829   80.823   3.5352   85.636   5.0700   89.902   1.9451   92.540   2.7000 -2.637871 3.327656 
1 1 1    5    2   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   55 o   54.696   1.7745   29.919   1.4036   28.667   2.7826   31.193   2.8321   53.542   2.5383   55.850   2.4804 -2.308308 3.548979 
1 1 1    5    2   56 o   97.358   1.4413   94.786   2.0052   94.736   4.0006   94.835   4.0204   97.333   2.0339   97.383   2.0428 -0.5084991E-01 2.882618 
1 1 1    5    2   57 o   96.090   1.5028   92.335   2.0647   93.350   4.1293   91.320   4.1293   96.618   2.1138   95.561   2.1367 1.056305 3.005576 
1 1 1    5    2   58 o   83.616   1.5216   69.921   1.8214   69.644   3.7134   70.188   3.5748   83.453   2.1960   83.778   2.1070 -0.3256760 3.043283 
1 1 1    5    2   59 o   58.860   1.8112   34.657   1.5398   35.708   3.0697   33.599   3.0896   59.756   2.5156   57.965   2.6064 1.791710 3.622399 
1 1 1    5    2   60 o  119.829   1.6397  143.593   2.8035  143.456   5.7335  143.723   5.4859  119.773   2.3700  119.885   2.2666 -0.1115646 3.279392 
1 1 1    5    2   61 o   78.705   1.7585   61.961   1.9729   62.177   3.6837   61.712   4.2481   78.853   2.3022   78.557   2.6589 0.2956772 3.517057 
1 1 1    5    2   62 o  129.504   1.8106  167.653   3.3409  169.202   6.9812  166.232   6.4069  130.078   2.6563  128.931   2.4611 1.146957 3.621226 
1 1 1    5    2   63 o   76.030   1.9657   57.945   2.1373   55.661   4.5254   59.989   4.0501   74.607   2.9736   77.452   2.5719 -2.845840 3.931497 
1 1 1    5    2   64 o   63.415   2.4849   40.217   2.2899   39.055   4.5551   41.392   4.6046   62.494   3.5439   64.337   3.4842 -1.842590 4.969821 
1 1 1    5    2   65 o   6.7308   13.329   0.6411   2.5249   1.8121   4.5056  -0.8516   5.7434   13.462   11.674   0.0000   23.965 13.46157 26.65728 
1 1 1    5    2   66 o   22.086   5.2168   4.8801   1.8974   4.2877   3.6936   5.5057   3.9015   20.707   7.5444   23.464   7.2070 -2.757444 10.43354 
1 1 1    5    2   67 o   17.274   8.6829   3.9479   2.3902   0.7328   5.1294   6.7534   4.4759   8.5602   15.652   25.987   7.5228 -17.42714 17.36580 
1 1 1    5    2   68 o   63.080   3.0814   39.758   2.8337   40.432   5.9910   39.154   5.3770   63.586   4.5483   62.573   4.1584 1.012539 6.162700 
1 1 1    5    2   69 o   53.891   4.1681   28.694   3.2135   31.113   7.9219   27.043   5.4067   55.779   6.6989   52.003   4.9617 3.776012 8.336283 
1 1 1    5    2   70 o   35.767   5.1762   12.821   2.8193   12.576   6.4465   13.012   5.0106   35.463   8.1521   36.072   6.3810 -0.6090851 10.35244 
1 1 1    5    3    0 o   20.587   1.2148   4.2382   0.5149   4.2382   0.5149   4.2382   0.5149   20.587   1.2148   20.587   1.2148 -0.000000 0.000000 
1 1 1    5    3    1 o  249.353   2.0706  621.549   7.3416  635.209   15.012  608.473   14.368  252.034   2.9608  246.673   2.8954 5.361176 4.141246 
1 1 1    5    3    2 o  136.015   1.1743  185.002   2.2726  184.898   4.5452  185.106   4.5452  135.977   1.6612  136.053   1.6602 -0.7644653E-01 2.348591 
1 1 1    5    3    3 o  107.158   1.1350  114.814   1.7327  113.194   3.4262  116.472   3.5055  106.393   1.5982  107.922   1.6120 -1.529381 2.269976 
1 1 1    5    3    4 o  423.735   3.1397  1795.48   18.913  1802.38   38.045  1788.67   37.609  424.544   4.4573  422.927   4.4232 1.617188 6.279495 
1 1 1    5    3    5 o  278.832   1.8706  777.773   7.4048  791.420   14.557  763.644   15.071  281.322   2.5754  276.341   2.7136 4.980835 3.741181 
1 1 1    5    3    6 o  248.451   1.7338  617.266   6.1219  619.811   12.319  614.751   12.170  248.960   2.4618  247.942   2.4422 1.018341 3.467698 
1 1 1    5    3    7 o  552.727   4.2470  3055.30   33.280  3060.15   63.762  3050.00   69.614  553.186   5.7334  552.268   6.2670 0.9181519 8.493947 
1 1 1    5    3    8 o  277.965   1.9358  772.636   7.6470  770.427   15.230  774.863   15.359  277.566   2.7301  278.364   2.7452 -0.7980042 3.871601 
1 1 1    5    3    9 o  484.151   3.9104  2343.91   26.925  2327.46   53.404  2360.63   54.305  482.438   5.5034  485.864   5.5567 -3.425903 7.820755 
1 1 1    5    3   10 o  496.082   3.6589  2460.98   25.803  2463.12   51.592  2458.83   51.621  496.299   5.1707  495.866   5.1781 0.4331665 7.317723 
1 1 1    5    3   11 o  201.756   1.5430  407.048   4.4263  411.445   8.8924  402.691   8.8131  202.841   2.1802  200.672   2.1840 2.169373 3.086000 
1 1 1    5    3   12 o  484.259   3.5834  2345.06   24.669  2344.69   49.235  2345.43   49.443  484.220   5.0575  484.297   5.0780 -0.7669067E-01 7.166879 
1 1 1    5    3   13 o  118.859   1.3866  139.841   2.3245  159.429   5.2384  124.216   4.1788  126.265   2.0576  111.452   1.8592 14.81296 2.773143 
1 1 1    5    3   14 o  654.249   4.8027  4280.42   44.667  4288.29   89.409  4272.56   89.260  654.850   6.7914  653.648   6.7926 1.201782 9.605342 
1 1 1    5    3   15 o  112.726   1.2272  126.440   1.9599  137.584   4.2679  116.977   3.6243  117.296   1.8054  108.156   1.6627 9.140251 2.454400 
1 1 1    5    3   16 o  204.282   2.0948  416.558   6.0268  408.831   11.021  425.883   13.299  202.196   2.7073  206.369   3.1974 -4.173615 4.189574 
1 1 1    5    3   17 o  243.872   1.8876  594.733   6.5453  594.580   13.022  594.887   13.160  243.840   2.6557  243.903   2.6831 -0.6294250E-01 3.775121 
1 1 1    5    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   21 o  210.633   2.0354  443.467   6.1007  453.134   12.527  434.290   11.893  212.869   2.9222  208.396   2.8341 4.473236 4.070855 
1 1 1    5    3   22 o  446.791   3.9041  1994.61   24.675  2021.61   52.879  1970.99   46.264  449.623   5.8424  443.959   5.1802 5.663849 7.808191 
1 1 1    5    3   23 o  370.032   3.7207  1367.85   19.428  1386.70   42.362  1351.88   35.886  372.385   5.6452  367.679   4.8482 4.705902 7.441305 
1 1 1    5    3   24 o  155.688   1.5026  241.824   3.3049  250.046   7.1990  234.845   6.1098  158.128   2.2602  153.247   1.9806 4.881638 3.005224 
1 1 1    5    3   25 o  118.323   1.2774  140.010   2.1538  141.832   4.3075  138.188   4.3075  119.093   1.7949  117.553   1.8181 1.539886 2.554868 
1 1 1    5    3   26 o  110.516   1.0861  121.883   1.6992  126.137   3.6639  118.205   3.1688  112.311   1.6195  108.722   1.4476 3.588531 2.172172 
1 1 1    5    3   27 o  205.251   1.7306  421.426   5.0474  426.744   9.8628  415.852   10.338  206.578   2.3735  203.924   2.5192 2.653503 3.461251 
1 1 1    5    3   28 o   78.830   1.2881   59.024   1.2685   52.166   1.8914   72.991   3.8520   72.226   1.2977   85.435   2.2254 -13.20860 2.576111 
1 1 1    5    3   29 o  107.361   1.0766  115.252   1.6461  116.898   3.3272  113.640   3.2579  108.119   1.5279  106.602   1.5173 1.517265 2.153254 
1 1 1    5    3   30 o   77.355   0.8292   59.860   0.9135   61.841   1.8220   57.870   1.8319   78.639   1.1501   76.072   1.1947 2.566635 1.658312 
1 1 1    5    3   31 o   98.518   0.9197   97.060   1.2898   97.766   2.5746   96.350   2.5845   98.877   1.2935   98.158   1.3078 0.7186737 1.839405 
1 1 1    5    3   32 o   40.970   0.9386   16.798   0.5520   16.002   1.1091   17.587   1.0992   40.003   1.3630   41.936   1.2907 -1.933609 1.877126 
1 1 1    5    3   33 o   47.812   0.9531   22.860   0.6536   22.934   1.3071   22.785   1.3071   47.889   1.3458   47.734   1.3501 0.1553345 1.906283 
1 1 1    5    3   34 o  131.991   1.1063  174.229   2.0770  177.718   4.1590  170.747   4.1491  133.311   1.5509  130.670   1.5781 2.640823 2.212595 
1 1 1    5    3   35 o   93.399   0.9472   87.221   1.2598   88.646   2.5548   85.834   2.4855   94.152   1.3471   92.647   1.3318 1.505516 1.894320 
1 1 1    5    3   36 o  217.146   1.6359  471.528   5.0501  472.820   10.061  470.226   10.140  217.444   2.3013  216.847   2.3256 0.5973816 3.271724 
1 1 1    5    3   37 o  186.215   1.4371  346.769   3.8050  349.971   7.6050  343.564   7.6149  187.075   2.0217  185.355   2.0429 1.720276 2.874140 
1 1 1    5    3   38 o  128.013   1.1328  163.820   2.0504  164.697   4.3967  163.053   3.8421  128.334   1.7017  127.692   1.4957 0.6420364 2.265580 
1 1 1    5    3   39 f  250.024   1.9885  625.135   7.0701  622.772   14.210  627.476   14.071  249.554   2.8310  250.495   2.7931 -0.9406281 3.976961 
1 1 1    5    3   40 o   87.775   1.1422   77.040   1.4306   76.664   2.8222   77.427   2.9014   87.558   1.5970   87.993   1.6335 -0.4343414 2.284484 
1 1 1    5    3   41 o  125.604   1.2718  157.758   2.2746  157.280   4.4858  158.250   4.6145  125.411   1.7759  125.798   1.8209 -0.3862991 2.543510 
1 1 1    5    3   42 o  156.321   1.4089  244.305   3.1319  246.649   6.4366  242.084   6.0999  157.051   2.0360  155.590   1.9480 1.460144 2.817830 
1 1 1    5    3   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   45 o   51.889   1.4819   26.923   1.1083   26.865   2.1587   26.984   2.2776   51.832   2.0422   51.946   2.1478 -0.1145020 2.963737 
1 1 1    5    3   46 o  233.202   1.9276  543.808   6.3940  547.484   12.903  540.196   12.675  233.984   2.7411  232.421   2.7109 1.562607 3.855268 
1 1 1    5    3   47 o  150.589   1.5021  226.998   3.2108  231.855   6.1791  221.745   6.6841  152.268   2.0157  148.911   2.2277 3.356934 3.004248 
1 1 1    5    3   48 o  163.162   1.5239  266.142   3.5316  264.295   6.7831  268.147   7.3674  162.572   2.0730  163.752   2.2343 -1.180435 3.047857 
1 1 1    5    3   49 o  158.572   1.6463  251.393   3.7080  250.184   7.0901  252.719   7.7734  158.172   2.2256  158.971   2.4264 -0.7993317 3.292518 
1 1 1    5    3   50 o   69.781   1.4423   48.706   1.4423   49.136   2.8123   48.254   2.9608   70.097   1.9781   69.465   2.0994 0.6314850 2.884510 
1 1 1    5    3   51 o  138.272   1.4580  191.225   2.8715  188.423   5.7929  193.978   5.6939  137.267   2.0941  139.276   2.0293 -2.008820 2.916062 
1 1 1    5    3   52 o  126.887   1.4412  161.005   2.6067  161.271   5.1889  160.736   5.2384  126.992   2.0268  126.782   2.0493 0.2107162 2.882316 
1 1 1    5    3   53 o  142.564   4.2707  193.344   7.7906  169.856   11.744  239.628   23.142  130.329   4.4303  154.799   7.3026 -24.47052 8.541384 
1 1 1    5    3   54 o   0.0000   14.625 -20.4516   2.1272 -19.9335   3.9610 -21.0525   4.5947   0.0000   19.902   0.0000   21.435 0.000000 29.25009 
1 1 1    5    3   55 o  210.312   2.0033  442.076   5.9844  436.518   11.467  448.143   12.517  208.930   2.7264  211.694   2.9359 -2.763855 4.006642 
1 1 1    5    3   56 o   90.109   1.5856   81.219   2.0443   82.329   4.0204   80.071   4.1590   90.735   2.1890   89.482   2.2945 1.252792 3.171227 
1 1 1    5    3   57 o  101.674   1.6763  103.449   2.4270  104.698   4.6145  102.064   5.1195  102.322   2.2306  101.027   2.5028 1.295334 3.352506 
1 1 1    5    3   58 o  104.758   1.7048  109.827   2.4826  110.352   4.3670  109.134   5.7533  105.049   2.0584  104.467   2.7183 0.5813446 3.409674 
1 1 1    5    3   59 o   38.329   2.8502   14.729   1.6204   15.616   3.1589   13.794   3.3272   39.517   3.8129   37.140   4.2375 2.376858 5.700391 
1 1 1    5    3   60 o   98.951   1.5692   97.909   2.2205   97.192   4.4066   98.638   4.4759   98.586   2.2101   99.317   2.2283 -0.7305374 3.138489 
1 1 1    5    3   61 o   89.853   1.7947   80.780   2.3061   79.704   4.8027   81.774   4.4363   89.277   2.6504   90.429   2.4205 -1.151657 3.589361 
1 1 1    5    3   62 o   76.732   2.0092   58.869   2.2200   59.543   4.5155   58.216   4.3670   77.164   2.8724   76.300   2.8100 0.8646469 4.018317 
1 1 1    5    3   63 o   77.604   2.0721   60.209   2.3165   58.929   4.5551   61.534   4.7135   76.765   2.9117   78.443   2.9490 -1.677963 4.144208 
1 1 1    5    3   64 o   32.603   3.5730   10.637   1.7645   12.675   3.6837   8.7636   3.3866   35.602   4.8439   29.603   5.2538 5.998648 7.146023 
1 1 1    5    3   65 o   73.284   2.3429   53.696   2.4826   55.196   5.0304   52.235   4.9017   74.294   3.3117   72.274   3.3150 2.020103 4.685783 
1 1 1    5    3   66 o   25.982   5.5519   6.7712   2.3419   7.4565   4.6640   6.0801   4.7036   27.307   7.5080   24.658   8.1808 2.648800 11.10380 
1 1 1    5    3   67 o   52.966   3.0248   28.110   2.3510   26.420   4.7928   29.737   4.6145   51.400   4.4680   54.532   4.0785 -3.131554 6.049602 
1 1 1    5    3   68 o   7.2063   14.342   0.6690   3.3497   0.0495   5.8919   1.4854   7.7635   2.2251   22.150   12.188   18.224 -9.962408 28.68358 
1 1 1    5    3   69 o   50.995   2.8686   25.991   2.1500   26.964   4.4066   25.063   4.1986   51.927   4.0825   50.063   4.0311 1.864162 5.737296 
1 1 1    5    4    0 o  131.396   1.2899  172.648   3.4064  172.648   3.4064  172.648   3.4064  131.396   1.2899  131.396   1.2899 -0.000000 0.000000 
1 1 1    5    4    1 o  400.201   2.6416  1601.54   14.994  1603.42   31.064  1599.79   28.984  400.427   3.8602  399.974   3.6070 0.4528198 5.283176 
1 1 1    5    4    2 o   61.781   0.8346   38.231   0.7322   32.628   1.4259   44.145   1.5052   57.121   1.2348   66.442   1.1232 -9.320347 1.669246 
1 1 1    5    4    3 o  366.315   2.5048  1341.84   13.039  1348.89   26.192  1334.86   25.964  367.272   3.5486  365.358   3.5361 1.913879 5.009661 
1 1 1    5    4    4 o  202.383   1.5468  409.534   4.4505  416.862   9.0112  402.384   8.7933  204.172   2.1950  200.595   2.1800 3.576706 3.093563 
1 1 1    5    4    5 o  183.568   1.3009  336.966   3.3940  338.553   6.8228  335.394   6.7534  183.998   1.8448  183.138   1.8346 0.8604126 2.601742 
1 1 1    5    4    6 o  711.497   6.8841  5063.29   69.229  5076.73  129.474  5047.85  148.784  712.511   9.0285  710.482   10.395 2.029175 13.76814 
1 1 1    5    4    7 f  244.549   1.6053  598.041   5.5775  598.145   11.160  597.937   11.150  244.570   2.2710  244.527   2.2694 0.4251099E-01 3.210556 
1 1 1    5    4    8 o  318.934   2.0680  1017.19   9.3701  1013.63   18.716  1020.76   18.765  318.375   2.9258  319.493   2.9233 -1.117737 4.135937 
1 1 1    5    4    9 o  169.765   1.7243  286.516   4.0996  272.861   7.3080  303.964   9.3380  165.185   2.1974  174.346   2.6577 -9.160736 3.448531 
1 1 1    5    4   10 o  110.915   0.7852  123.008   1.2376  124.661   2.5053  121.394   2.4459  111.652   1.1163  110.179   1.1044 1.473099 1.570350 
1 1 1    5    4   11 o  210.681   1.6879  443.059   5.0485  482.564   10.546  406.781   9.6846  219.673   2.3874  201.688   2.3868 17.98529 3.375850 
1 1 1    5    4   12 o   48.330   0.7037   23.332   0.4827   23.746   1.0398   22.974   0.9011   48.730   1.0554   47.931   0.9310 0.7990723 1.407354 
1 1 1    5    4   13 o  267.723   2.8922  716.657   11.031  723.539   22.439  710.002   21.696  268.987   4.1391  266.459   4.0406 2.528107 5.784355 
1 1 1    5    4   14 o   94.346   1.2137   89.192   1.6256   85.765   3.4064   92.320   3.1094   92.609   1.8212   96.083   1.6047 -3.474113 2.427301 
1 1 1    5    4   15 o  140.059   1.2400  195.824   2.4611  202.534   5.2483  189.898   4.6343  142.314   1.8321  137.804   1.6714 4.510773 2.479933 
1 1 1    5    4   16 f  193.291   2.5925  373.431   7.1498  383.292   14.675  364.062   13.943  195.779   3.7127  190.804   3.6193 4.974472 5.184969 
1 1 1    5    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   19 o  112.178   3.3400  125.840   7.6050  125.840   7.6050  ?   ?   112.178   3.3400  ?   ?       ?      ? 
1 1 1    5    4   20 o  266.579   2.0539  710.474   7.7836  724.708   15.834  696.713   15.309  269.204   2.9250  263.953   2.8842 5.250641 4.107827 
1 1 1    5    4   21 o  117.117   1.3525  137.427   2.2427  133.177   4.7631  141.208   4.2382  115.402   2.0455  118.831   1.7701 -3.428566 2.705097 
1 1 1    5    4   22 o  123.127   1.1862  151.606   2.0795  153.230   4.1590  149.982   4.1590  123.786   1.6687  122.467   1.6864 1.318962 2.372427 
1 1 1    5    4   23 o  324.345   2.4847  1051.76   11.457  1074.21   23.281  1030.01   22.558  327.752   3.5325  320.937   3.4953 6.814423 4.969491 
1 1 1    5    4   24 o  226.403   2.2483  512.425   7.2434  505.944   14.111  519.262   14.883  224.932   3.1151  227.873   3.2426 -2.941391 4.496525 
1 1 1    5    4   25 o  184.863   1.6487  341.732   4.3370  348.357   8.7339  335.196   8.6151  186.643   2.3253  183.084   2.3378 3.559464 3.297323 
1 1 1    5    4   26 o  139.752   1.2991  195.264   2.5838  198.573   5.2582  192.067   5.0799  140.916   1.8535  138.588   1.8208 2.327652 2.598230 
1 1 1    5    4   27 o  230.755   2.2304  532.500   7.3278  538.186   14.636  526.798   14.675  231.988   3.1333  229.521   3.1750 2.467499 4.460707 
1 1 1    5    4   28 o   91.107   0.9953   83.003   1.2922   83.933   2.5944   82.081   2.5746   91.615   1.4052   90.599   1.4099 1.016251 1.990575 
1 1 1    5    4   29 o  120.580   1.1984  145.434   2.0570  147.892   4.0699  142.921   4.1590  121.611   1.6620  119.550   1.7270 2.061279 2.396783 
1 1 1    5    4   30 o  153.499   1.4241  235.604   3.1115  237.460   6.2880  233.786   6.1593  154.097   2.0269  152.901   2.0011 1.196686 2.848288 
1 1 1    5    4   31 o   50.817   1.0402   25.943   0.7479   24.538   1.6240   27.142   1.3863   49.536   1.6129   52.098   1.3139 -2.562450 2.080385 
1 1 1    5    4   32 o  227.280   2.0763  515.661   6.6626  528.660   14.497  504.607   12.328  229.926   3.1312  224.635   2.7276 5.291489 4.152622 
1 1 1    5    4   33 o  145.578   1.3748  211.924   2.8494  210.347   5.6741  213.516   5.7236  145.033   1.9431  146.122   1.9455 -1.088348 2.749698 
1 1 1    5    4   34 o  103.071   1.0522  106.228   1.5444  105.599   3.0400  106.877   3.1391  102.761   1.4687  103.381   1.5072 -0.6196747 2.104447 
1 1 1    5    4   35 o  186.883   1.5385  349.250   4.0897  350.258   8.1992  348.248   8.1596  187.152   2.1778  186.614   2.1736 0.5378113 3.076912 
1 1 1    5    4   36 o   55.099   1.0718   30.352   0.8464   30.866   1.7230   29.856   1.6636   55.557   1.5296   54.640   1.5017 0.9165802 2.143547 
1 1 1    5    4   37 o  194.126   1.6618  376.845   4.5897  375.192   9.1498  378.509   9.2092  193.699   2.3476  194.553   2.3525 -0.8544159 3.323534 
1 1 1    5    4   38 o   84.690   1.0003   71.724   1.2081   70.723   2.4063   72.733   2.4261   84.097   1.4187   85.284   1.4107 -1.186783 2.000689 
1 1 1    5    4   39 o  163.653   1.4471  267.856   3.3685  269.811   6.6346  265.840   6.8426  164.259   2.0073  163.046   2.0850 1.213196 2.894224 
1 1 1    5    4   40 o  170.556   1.4812  290.894   3.5944  291.022   7.1396  290.764   7.2387  170.594   2.0799  170.518   2.1095 0.7546997E-01 2.962431 
1 1 1    5    4   41 o  103.527   1.2210  107.178   1.8016  107.124   3.5352  107.233   3.6738  103.501   1.6939  103.553   1.7589 -0.5260468E-01 2.441970 
1 1 1    5    4   42 o   70.520   1.6360   50.003   1.6462   43.303   3.3173   56.602   3.2678   65.805   2.4740   75.234   2.1413 -9.429222 3.271991 
1 1 1    5    4   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   44 o  117.452   1.4098  137.848   2.3600  131.019   4.5947  145.060   4.8522  114.463   1.9898  120.441   1.9978 -5.977592 2.819624 
1 1 1    5    4   45 o  185.067   1.6123  342.501   4.2455  342.168   8.5458  342.831   8.4368  184.978   2.2957  185.157   2.2644 -0.1792450 3.224589 
1 1 1    5    4   46 o  121.600   1.2860  147.851   2.2278  145.932   4.4066  149.814   4.5056  120.802   1.8103  122.398   1.8269 -1.596107 2.571934 
1 1 1    5    4   47 o   66.546   1.3538   44.285   1.2922   44.521   2.5647   44.046   2.6043   66.724   1.8950   66.367   1.9339 0.3571396 2.707556 
1 1 1    5    4   48 o  209.492   1.7586  438.891   5.2407  435.745   10.536  442.004   10.427  208.745   2.5086  210.239   2.4654 -1.493698 3.517292 
1 1 1    5    4   49 o  159.450   1.5733  254.252   3.5719  254.957   7.0703  253.531   7.2189  159.674   2.1988  159.227   2.2509 0.4471436 3.146689 
1 1 1    5    4   50 o  186.022   1.6853  346.009   4.4581  344.663   8.6943  347.426   9.1498  185.651   2.3270  186.394   2.4385 -0.7425842 3.370621 
1 1 1    5    4   51 o   45.016   1.8212   20.288   1.1899   20.944   2.3172   19.597   2.4459   45.764   2.4652   44.268   2.6814 1.495827 3.642408 
1 1 1    5    4   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   54 o  109.949   1.4371  120.886   2.2552  120.007   4.4957  121.770   4.5254  109.548   2.0331  110.349   2.0318 -0.8015594 2.874281 
1 1 1    5    4   55 o   75.904   1.5216   57.624   1.6561   56.721   3.3371   58.513   3.2876   75.313   2.1838   76.494   2.1196 -1.180672 3.043291 
1 1 1    5    4   56 o   29.166   3.4916   8.5458   1.5528   9.2290   3.0004   7.8130   3.2183   30.379   4.5913   27.952   5.2616 2.427595 6.983193 
1 1 1    5    4   57 o   89.118   1.5955   79.445   2.0335   80.279   3.9610   78.566   4.1788   89.598   2.1838   88.637   2.3267 0.9611511 3.191007 
1 1 1    5    4   58 o   46.340   2.3489   21.534   1.5883   20.062   3.2579   22.934   3.0995   44.791   3.5000   47.889   3.1335 -3.098495 4.697789 
1 1 1    5    4   59 o   4.6900   10.257   0.3613   1.6113   0.0099   3.2678   0.7031   3.1787   0.9951   17.109   8.3849   11.317 -7.389823 20.51359 
1 1 1    5    4   60 o   50.543   2.4089   25.542   1.7795   25.112   3.5055   25.984   3.6144   50.112   3.3834   50.974   3.4299 -0.8620415 4.817821 
1 1 1    5    4   61 o   98.126   1.7337   96.396   2.4266   98.529   4.6541   94.073   5.0700   99.262   2.3173   96.991   2.5794 2.270576 3.467431 
1 1 1    5    4   62 o  114.095   2.0767  129.910   3.2815  128.424   5.6840  131.940   7.7635  113.324   2.4807  114.865   3.3311 -1.540543 4.153310 
1 1 1    5    4   63 o   96.565   1.8699   92.978   2.5618   90.102   4.6838   96.449   5.6543   94.922   2.4359   98.209   2.8377 -3.286598 3.739841 
1 1 1    5    4   64 o   65.726   2.3497   43.189   2.2107   43.095   4.0402   43.303   4.8819   65.647   3.0083   65.805   3.6103 -0.1581879 4.699368 
1 1 1    5    4   65 o   49.704   2.5388   24.732   1.8382   25.152   3.4757   24.261   3.9015   50.152   3.3531   49.255   3.8129 0.8965340 5.077600 
1 1 1    5    4   66 o   97.940   1.8729   95.926   2.6291   95.251   5.2681   96.598   5.2483   97.597   2.6626   98.284   2.6346 -0.6875153 3.745749 
1 1 1    5    4   67 o   40.089   3.6754   16.073   2.2168   16.131   4.3274   16.012   4.5452   40.163   5.0675   40.015   5.3250 0.1482048 7.350876 
1 1 1    5    4   68 f   52.277   3.0725   27.455   2.3436   29.044   4.4264   25.667   4.9809   53.892   3.9611   50.663   4.6979 3.229610 6.145006 
1 1 1    5    4   69 o   35.198   4.4985   12.473   2.4236   14.438   4.8324   10.497   4.8621   37.997   5.9007   32.398   6.7917 5.598606 8.996987 
1 1 1    5    5    0 o   35.126   0.7393   12.338   0.5248   12.338   0.5248   12.338   0.5248   35.126   0.7393   35.126   0.7393 -0.000000 0.000000 
1 1 1    5    5    1 o  476.147   3.3622  2267.83   22.722  2244.61   46.710  2289.83   44.244  473.773   4.9042  478.522   4.6009 -4.748962 6.724484 
1 1 1    5    5    2 o  533.331   3.9203  2844.42   29.722  2844.42   59.553  2844.42   59.335  533.331   5.5542  533.331   5.5340 0.000000 7.840553 
1 1 1    5    5    3 o  560.784   4.5851  3148.07   36.097  3180.31   66.237  3109.45   79.328  563.943   5.8424  557.625   7.0682 6.318054 9.170277 
1 1 1    5    5    4 o  315.933   2.2102  999.179   9.8647  981.318   20.934  1015.09   18.656  313.260   3.3236  318.606   2.9144 -5.345612 4.420467 
1 1 1    5    5    5 o  429.183   3.0642  1841.81   18.647  1846.19   38.887  1837.78   35.827  429.674   4.5016  428.693   4.1585 0.9805908 6.128362 
1 1 1    5    5    6 o  278.222   2.1164  773.662   8.3657  792.588   17.220  755.781   16.270  281.530   3.0419  274.915   2.9433 6.614716 4.232743 
1 1 1    5    5    7 o  392.395   2.8066  1539.83   15.617  1537.33   32.500  1542.15   30.064  392.088   4.1228  392.702   3.8093 -0.6145020 5.613210 
1 1 1    5    5    8 f  382.354   3.1711  1463.69   17.018  1443.37   37.421  1480.64   31.212  379.918   4.8934  384.790   4.0346 -4.872803 6.342191 
1 1 1    5    5    9 o  224.763   2.4409  505.057   7.8137  511.331   16.002  499.071   15.270  226.126   3.5111  223.399   3.3918 2.727142 4.881807 
1 1 1    5    5   10 o  175.200   3.3644  306.950   8.4492  306.559   16.913  307.341   16.884  175.088   4.7651  175.311   4.7509 -0.2232513 6.728863 
1 1 1    5    5   11 o  282.467   3.6599  797.592   14.747  782.478   28.826  813.423   30.192  279.728   5.1059  285.206   5.2449 -5.477661 7.319750 
1 1 1    5    5   12 o  135.707   1.1017  184.162   2.1265  184.888   4.2679  183.442   4.2382  135.973   1.5604  135.441   1.5557 0.5326691 2.203431 
1 1 1    5    5   13 o  322.456   3.6629  1039.63   16.094  1038.93   27.420  1040.62   38.966  322.324   4.2257  322.587   5.9841 -0.2625732 7.325732 
1 1 1    5    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   17 o  180.326   2.0322  325.116   5.2212  328.255   10.665  322.105   10.229  181.178   2.9197  179.473   2.8275 1.705078 4.064402 
1 1 1    5    5   18 o  296.227   2.2611  877.500   9.5236  883.364   19.102  871.669   18.993  297.214   3.1963  295.240   3.1992 1.973938 4.522260 
1 1 1    5    5   19 o   66.851   1.2530   44.199   1.1584   65.168   2.6637   28.063   2.0498   80.727   1.6333   52.975   1.9006 27.75161 2.506000 
1 1 1    5    5   20 o  156.883   1.3410  245.671   2.9747  253.006   6.4168  239.331   5.5453  159.062   2.0044  154.703   1.7820 4.358444 2.682023 
1 1 1    5    5   21 o  305.697   2.4570  933.955   10.632  944.214   22.617  924.855   20.062  307.281   3.6584  304.114   3.2808 3.166412 4.914018 
1 1 1    5    5   22 o   33.183   1.2287   11.012   0.5917   11.061   1.1784   10.962   1.1883   33.258   1.7268   33.109   1.7484 0.1492081 2.457321 
1 1 1    5    5   23 o  269.565   2.0649  726.602   7.9139  735.669   15.963  717.687   15.695  271.232   2.9268  267.897   2.9135 3.335510 4.129758 
1 1 1    5    5   24 o  183.233   1.7605  334.623   4.5547  350.565   9.9816  321.244   8.3774  187.234   2.6468  179.233   2.3220 8.001007 3.520993 
1 1 1    5    5   25 o  383.145   3.1663  1467.73   17.254  1495.52   35.015  1440.73   34.015  386.720   4.5010  379.569   4.4546 7.150055 6.332607 
1 1 1    5    5   26 o  265.856   2.0783  706.585   7.8549  723.767   16.002  690.019   15.428  269.029   2.9578  262.682   2.9204 6.346954 4.156603 
1 1 1    5    5   27 o  120.758   1.1501  145.865   1.9727  146.813   3.8025  144.842   4.0996  121.166   1.5591  120.351   1.6913 0.8159180 2.300285 
1 1 1    5    5   28 o   77.193   1.0449   59.579   1.1500   59.850   2.3766   59.325   2.2280   77.363   1.5210   77.023   1.4330 0.3399506 2.089762 
1 1 1    5    5   29 o  151.757   1.4030  230.338   3.0300  233.776   6.0207  226.854   6.0999  152.897   1.9563  150.617   2.0115 2.280548 2.805984 
1 1 1    5    5   30 o  187.386   1.6554  351.139   4.4139  357.586   8.8627  344.742   8.7933  189.099   2.3290  185.672   2.3531 3.427002 3.310790 
1 1 1    5    5   31 o  220.350   2.1802  485.605   6.8401  498.725   13.705  472.533   13.655  223.321   3.0476  217.378   3.1186 5.943237 4.360450 
1 1 1    5    5   32 o  212.770   2.0558  450.679   6.1469  474.187   13.774  431.735   11.101  217.758   3.1401  207.782   2.6543 9.975937 4.111603 
1 1 1    5    5   33 o   46.791   1.0648   21.900   0.7148   22.072   1.3863   21.716   1.4755   46.981   1.4529   46.600   1.5571 0.3809357 2.129684 
1 1 1    5    5   34 o   96.484   1.1072   93.105   1.5218   93.687   2.9806   92.498   3.1094   96.792   1.5277   96.176   1.6031 0.6157990 2.214441 
1 1 1    5    5   35 o   86.244   1.2585   74.334   1.5484   68.049   3.0103   80.992   3.1886   82.492   1.8049   89.995   1.7544 -7.503418 2.517054 
1 1 1    5    5   36 o  176.081   1.7260  309.958   4.3088  308.430   8.1596  311.668   9.1300  175.622   2.3079  176.541   2.5671 -0.9194794 3.452036 
1 1 1    5    5   37 o   45.854   1.2837   21.064   0.8452   21.805   1.6240   20.260   1.7626   46.696   1.7077   45.011   1.9171 1.684460 2.567416 
1 1 1    5    5   38 o   92.461   1.0627   85.446   1.3927   84.784   2.6142   86.200   2.9806   92.078   1.4088   92.844   1.5915 -0.7657471 2.125483 
1 1 1    5    5   39 o  205.742   1.7070  423.299   4.9958  424.358   9.9816  422.238   10.001  205.999   2.4086  205.484   2.4194 0.5149841 3.413940 
1 1 1    5    5   40 o   78.899   1.1488   62.259   1.2945   62.811   2.5548   61.692   2.6241   79.253   1.5957   78.544   1.6531 0.7091141 2.297626 
1 1 1    5    5   41 o   76.266   1.3310   58.170   1.4531   58.771   2.8915   57.563   2.9212   76.662   1.8632   75.870   1.9013 0.7920227 2.662074 
1 1 1    5    5   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   43 o   78.523   1.1835   61.706   1.3265   63.465   2.6043   59.880   2.7034   79.665   1.6181   77.382   1.7275 2.282555 2.366962 
1 1 1    5    5   44 o  141.004   1.3442  198.821   2.6983  198.781   5.4364  198.860   5.3572  140.990   1.9149  141.018   1.8869 -0.2809143E-01 2.688351 
1 1 1    5    5   45 o  141.904   1.3771  201.337   2.7821  197.543   5.4958  205.227   5.6345  140.550   1.9417  143.258   1.9532 -2.707565 2.754151 
1 1 1    5    5   46 o   18.094   3.5791   3.4823   0.9832   4.6640   1.8418   2.1290   2.1092   21.596   3.9103   14.591   5.9958 7.005219 7.158199 
1 1 1    5    5   47 o   46.054   1.5734   21.194   1.0488   20.260   2.0399   22.181   2.1587   45.011   2.2116   47.097   2.2386 -2.085651 3.146836 
1 1 1    5    5   48 o  190.641   1.7047  363.460   4.6239  361.864   9.3479  365.022   9.1498  190.227   2.4414  191.056   2.3797 -0.8284760 3.409302 
1 1 1    5    5   49 o   92.671   1.3612   85.887   1.8022   87.201   3.5946   84.567   3.6144   93.381   1.9052   91.960   1.9446 1.421181 2.722410 
1 1 1    5    5   50 o   37.910   2.0936   14.354   1.1645   13.170   2.2478   15.626   2.4162   36.291   2.9750   39.530   2.9464 -3.238960 4.187118 
1 1 1    5    5   51 o   23.109   5.2776   5.3000   1.9728   4.9611   3.5154   5.7335   4.4957   22.274   6.8408   23.945   8.0384 -1.671175 10.55521 
1 1 1    5    5   52 o  119.602   4.2342  130.865   6.3787  105.035   9.3182  186.918   20.221  102.487   4.4495  136.718   7.2052 -34.23139 8.468319 
1 1 1    5    5   53 o   62.886   1.6061   39.568   1.4531   38.085   2.9212   41.036   2.8915   61.713   2.3231   64.059   2.2185 -2.346245 3.212209 
1 1 1    5    5   54 o   93.921   1.3999   88.207   1.8789   89.508   3.7827   86.923   3.7332   94.609   1.9785   93.233   1.9810 1.375916 2.799789 
1 1 1    5    5   55 o  165.484   1.6961  273.850   3.9978  273.960   8.0606  273.742   7.9318  165.517   2.4173  165.452   2.3799 0.6582642E-01 3.392246 
1 1 1    5    5   56 o  136.182   1.5190  185.462   2.9483  186.353   5.8622  184.561   5.9315  136.511   2.1305  135.853   2.1658 0.6580658 3.038071 
1 1 1    5    5   57 o   68.031   1.7017   46.268   1.6650   46.908   3.4163   45.660   3.2480   68.489   2.4502   67.572   2.3621 0.9170151 3.403380 
1 1 1    5    5   58 o   81.558   1.5825   66.544   1.8489   67.881   3.6441   65.168   3.7530   82.390   2.1826   80.727   2.2920 1.663391 3.164939 
1 1 1    5    5   59 o   35.211   2.8784   12.506   1.4916   11.318   3.2282   13.527   2.7727   33.643   4.4971   36.779   3.5938 -3.135738 5.756724 
1 1 1    5    5   60 o  111.891   1.6168  125.176   2.5841  127.434   5.2384  122.978   5.0997  112.887   2.2968  110.895   2.2760 1.991257 3.233501 
1 1 1    5    5   61 o   35.681   2.9854   12.717   1.5921   14.160   3.3074   11.378   3.0697   37.630   4.1642   33.731   4.2789 3.899273 5.970732 
1 1 1    5    5   62 o   89.517   1.7040   80.118   2.1855   83.349   4.4363   76.981   4.3075   91.295   2.3981   87.739   2.4213 3.556435 3.407919 
1 1 1    5    5   63 o   55.766   2.4461   31.108   1.9879   32.490   3.9907   29.737   3.9610   57.000   3.3992   54.532   3.5183 2.468250 4.892169 
1 1 1    5    5   64 o   57.536   2.9974   33.242   2.4746   34.272   4.4561   31.955   5.5652   58.542   3.6896   56.529   4.7249 2.013676 5.994838 
1 1 1    5    5   65 o   33.975   4.3417   11.513   2.2562   11.150   4.1590   11.942   4.9314   33.392   5.7351   34.558   6.5200 -1.165855 8.683393 
1 1 1    5    5   66 o   24.330   6.0676   5.9074   2.4462   5.6939   4.6046   6.1494   5.2186   23.862   8.2294   24.798   8.9184 -0.9361115 12.13515 
1 1 1    5    5   67 o   8.6466   12.872   0.6765   2.4894   2.9905   4.4660  -2.2379   5.6246   17.293   10.013   0.0000   23.716 17.29314 25.74347 
1 1 1    5    5   68 o   20.323   6.2152   4.1783   2.1508   5.2186   4.3670   3.1688   4.2382   22.844   8.1163   17.801   9.4148 5.043146 12.43030 
1 1 1    5    6    0 o  248.705   6.4657  618.544   32.579  618.544   32.579  618.544   32.579  248.705   6.4657  248.705   6.4657 -0.000000 0.000000 
1 1 1    5    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6    2 o  421.705   3.6417  1778.61   21.756  1783.19   41.313  1773.52   45.957  422.279   4.8636  421.132   5.4215 1.147064 7.283367 
1 1 1    5    6    3 o  474.710   5.6013  2242.94   37.036  2171.47   65.168  2337.04   85.794  465.990   6.9407  483.429   8.7936 -17.43890 11.20267 
1 1 1    5    6    4 o  352.439   3.0617  1242.11   15.278  1241.75   28.885  1242.51   32.430  352.385   4.0750  352.493   4.5705 -0.1081543 6.123322 
1 1 1    5    6    5 o   96.975   0.8419   94.077   1.1606   95.548   2.2776   92.548   2.3667   97.749   1.1581   96.202   1.2223 1.547005 1.683832 
1 1 1    5    6    6 o  241.577   1.7274  583.495   5.8846  582.261   10.962  584.925   12.705  241.301   2.2608  241.852   2.6124 -0.5513153 3.454893 
1 1 1    5    6    7 o  417.854   3.9822  1733.74   22.809  1670.75   38.916  1822.94   55.107  408.749   4.7330  426.959   6.4054 -18.21091 7.964314 
1 1 1    5    6    8 o  200.277   1.5749  401.429   4.4485  405.464   8.3081  396.779   9.5756  201.361   2.0525  199.193   2.3893 2.168091 3.149839 
1 1 1    5    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   14 o  288.265   3.5300  829.872   14.301  820.127   25.905  841.883   31.925  286.379   4.4876  290.152   5.4503 -3.773529 7.060075 
1 1 1    5    6   15 o  213.005   2.7986  453.712   8.5086  453.283   16.963  454.144   17.072  212.904   3.9471  213.107   3.9685 -0.2022247 5.597181 
1 1 1    5    6   16 o  495.488   3.8468  2456.50   27.037  2491.41   52.235  2419.04   56.048  499.140   5.2054  491.837   5.6652 7.302551 7.693499 
1 1 1    5    6   17 f  135.938   1.1922  184.835   2.3031  186.343   4.4858  183.244   4.7333  136.508   1.6333  135.368   1.7372 1.140030 2.384413 
1 1 1    5    6   18 o  323.981   3.0342  1048.26   13.971  1092.03   29.192  1008.09   26.796  330.458   4.3878  317.504   4.1921 12.95490 6.068494 
1 1 1    5    6   19 o  410.392   3.0884  1684.22   18.020  1690.36   36.094  1678.09   35.985  411.140   4.3664  409.645   4.3690 1.494781 6.176797 
1 1 1    5    6   20 o  365.430   2.9030  1331.90   14.974  1383.81   32.609  1287.83   27.687  371.996   4.3574  358.863   3.8371 13.13306 5.806058 
1 1 1    5    6   21 o  216.293   1.7102  467.737   5.2595  476.890   10.675  458.848   10.368  218.378   2.4306  214.207   2.4065 4.170761 3.420393 
1 1 1    5    6   22 o  123.692   1.0830  152.975   1.9059  155.488   3.8619  150.526   3.7629  124.695   1.5391  122.689   1.5240 2.005424 2.165971 
1 1 1    5    6   23 o   85.742   1.0943   72.952   1.3057   77.863   3.0598   69.297   2.2776   88.240   1.7171   83.245   1.3569 4.994957 2.188545 
1 1 1    5    6   24 o  245.434   1.9101  602.231   6.6649  615.722   13.556  589.183   13.111  248.137   2.7168  242.731   2.6858 5.406418 3.820264 
1 1 1    5    6   25 o  125.442   1.2319  157.284   2.1996  161.815   4.5056  152.962   4.2976  127.207   1.7588  123.678   1.7254 3.528610 2.463824 
1 1 1    5    6   26 o  222.319   1.8592  494.301   5.8644  495.269   11.259  493.249   12.239  222.546   2.5154  222.092   2.7386 0.4543152 3.718466 
1 1 1    5    6   27 o  178.177   1.6020  317.398   4.0615  326.581   8.2487  308.490   8.0011  180.716   2.2680  175.639   2.2631 5.076889 3.204007 
1 1 1    5    6   28 o  156.246   1.4524  243.964   3.2275  250.838   6.6643  237.509   6.2583  158.379   2.0901  154.113   2.0172 4.265274 2.904795 
1 1 1    5    6   29 o  129.487   1.2227  167.601   2.2484  166.044   4.3075  169.301   4.7036  128.858   1.6607  130.116   1.7951 -1.257996 2.445487 
1 1 1    5    6   30 o   89.707   0.9982   80.511   1.2732   81.398   2.4558   79.556   2.6439   90.221   1.3509   89.194   1.4700 1.026588 1.996452 
1 1 1    5    6   31 o  162.729   1.4120  264.751   3.2631  263.255   6.2880  266.365   6.7831  162.251   1.9263  163.207   2.0650 -0.9553680 2.823997 
1 1 1    5    6   32 o  100.855   1.0757  101.655   1.5407  100.410   2.9311  103.035   3.2480  100.205   1.4520  101.506   1.5875 -1.300941 2.151402 
1 1 1    5    6   33 f   53.026   1.2034   28.133   0.9159   29.836   1.8418   26.449   1.8220   54.622   1.6607   51.429   1.7419 3.193382 2.406727 
1 1 1    5    6   34 o   21.974   2.2211   4.8866   0.7296   5.6642   1.4160   4.0600   1.5052   23.800   2.8092   20.149   3.4412 3.650122 4.442181 
1 1 1    5    6   35 o  200.178   1.7789  400.664   5.0665  405.097   10.279  396.354   9.9915  201.270   2.5375  199.086   2.4937 2.184006 3.557721 
1 1 1    5    6   36 o   84.578   1.3355   71.110   1.6067   81.071   3.4856   62.593   2.9806   90.039   1.9153   79.116   1.8618 10.92363 2.671049 
1 1 1    5    6   37 o  198.482   1.8035  393.850   5.0920  398.988   10.427  388.947   9.9519  199.747   2.5933  197.217   2.5071 2.529465 3.607060 
1 1 1    5    6   38 o  133.264   1.4358  177.613   2.7242  178.412   5.3275  176.778   5.5751  133.571   1.9796  132.958   2.0803 0.6130371 2.871641 
1 1 1    5    6   39 o  127.854   1.3117  163.400   2.3874  160.251   4.6541  166.717   4.9017  126.590   1.8251  129.119   1.8844 -2.528763 2.623341 
1 1 1    5    6   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   42 o   0.0000   12.946  -4.7971   1.6657  -4.6145   3.0896  -5.0106   3.6144   0.0000   17.577   0.0000   19.012 0.000000 25.89194 
1 1 1    5    6   43 o   87.161   1.2645   75.961   1.5737   75.486   3.0796   76.456   3.2183   86.883   1.7546   87.439   1.8213 -0.5566864 2.528990 
1 1 1    5    6   44 o   35.775   1.9435   12.835   1.0161   12.081   2.1092   13.537   1.9607   34.758   2.9122   36.792   2.5745 -2.034462 3.886979 
1 1 1    5    6   45 o  177.070   1.6490  313.543   4.1564  313.995   8.2586  313.084   8.3675  177.199   2.3152  176.942   2.3489 0.2572479 3.298095 
1 1 1    5    6   46 o  118.946   1.2925  141.481   2.1908  141.436   4.4066  141.525   4.3571  118.927   1.8384  118.964   1.8174 -0.3746033E-01 2.585078 
1 1 1    5    6   47 o  176.785   1.5988  312.529   4.0229  311.678   8.0408  313.381   8.0507  176.544   2.2628  177.026   2.2594 -0.4817200 3.197686 
1 1 1    5    6   48 o   97.652   1.3246   95.351   1.8465   94.647   3.6441   96.073   3.7431   97.287   1.8552   98.017   1.8912 -0.7301178 2.649188 
1 1 1    5    6   49 o  101.356   1.2737  102.735   1.8418  103.747   3.6738  101.717   3.6936  101.856   1.7877  100.855   1.8148 1.001419 2.547452 
1 1 1    5    6   50 o   0.0000   17.940 -13.9748   3.1952 -12.2295   6.9812 -15.4478   5.8919   0.0000   26.422   0.0000   24.273 0.000000 35.87914 
1 1 1    5    6   51 o  125.316   4.3261  157.102   7.7541  156.389   17.082  157.696   14.200  125.055   6.6527  125.577   5.5321 -0.5215302 8.652275 
1 1 1    5    6   52 o   30.237   3.1309   9.1809   1.4281   10.705   2.9014   7.7041   2.8123   32.718   4.1684   27.756   4.6727 4.961523 6.261812 
1 1 1    5    6   53 o  108.357   1.4720  117.350   2.2763  113.155   4.4462  121.750   4.6640  106.374   2.0697  110.340   2.0936 -3.966179 2.943983 
1 1 1    5    6   54 o   50.341   1.9587   25.229   1.4231   23.706   2.6241   27.034   3.1094   48.689   2.6241   51.994   2.9088 -3.304638 3.917477 
1 1 1    5    6   55 o   80.785   1.5480   65.264   1.7922   65.534   3.5550   64.989   3.6144   80.953   2.1667   80.616   2.2114 0.3370895 3.095938 
1 1 1    5    6   56 o  121.561   1.4908  147.789   2.5841  146.645   5.2384  148.902   5.0997  121.097   2.1439  122.026   2.0720 -0.9286423 2.981547 
1 1 1    5    6   57 o   48.038   2.3084   23.072   1.6211   22.776   3.1886   23.380   3.2975   47.724   3.2313   48.352   3.2974 -0.6287155 4.616721 
1 1 1    5    6   58 o  111.954   1.4779  125.327   2.3612  124.463   4.6541  126.216   4.7928  111.563   2.0667  112.346   2.1132 -0.7827835 2.955814 
1 1 1    5    6   59 o  220.247   2.0823  485.119   6.5271  487.485   12.893  482.693   13.220  220.791   2.9007  219.703   2.9882 1.088043 4.164532 
1 1 1    5    6   60 o   39.334   3.1080   15.477   1.8235   15.676   3.5649   15.270   3.7332   39.592   4.2715   39.076   4.5159 0.5160866 6.216052 
1 1 1    5    6   61 o  114.944   1.6600  132.129   2.7254  132.781   5.3968  131.464   5.5057  115.231   2.3184  114.658   2.3763 0.5728989 3.319930 
1 1 1    5    6   62 f   26.903   4.5751   7.3013   1.8857   7.6546   3.3074   6.8327   4.3868   27.667   5.4420   26.139   7.3561 1.527519 9.150228 
1 1 1    5    6   63 o   75.813   2.0468   57.605   2.2212   59.504   4.2085   55.483   4.7036   77.139   2.6813   74.487   3.0931 2.651512 4.093512 
1 1 1    5    6   64 o   98.107   2.0337   96.611   2.8204  100.014   5.1889   92.558   6.1791  100.007   2.5614   96.207   3.1595 3.800186 4.067345 
1 1 1    5    6   65 o   4.6675   13.462  -1.5906   2.4528   0.8714   4.5749  -4.4363   5.2879   9.3349   14.002   0.0000   22.995 9.334943 26.92315 
1 1 1    5    6   66 o   63.766   2.8209   40.784   2.5950   42.164   4.8324   39.184   5.6048   64.934   3.6201   62.597   4.3273 2.337173 5.641840 
1 1 1    5    6   67 o   48.808   3.6731   24.165   2.5907   26.430   4.6739   21.350   5.8127   51.410   4.3608   46.206   5.9118 5.204033 7.346205 
1 1 1    5    6   68 o   21.062   27.321   4.4363   18.973   4.4363   18.973  ?   ?    21.062   27.321  ?   ?       ?      ? 
1 1 1    5    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    9 o  253.764   1.8037  643.866   6.5045  652.450   13.200  635.526   12.824  255.431   2.5709  252.096   2.5307 3.334442 3.607491 
1 1 1    5    7   10 o  191.514   1.6720  368.306   4.5194  390.620   8.6151  343.683   9.5063  197.641   2.1676  185.387   2.5464 12.25430 3.344058 
1 1 1    5    7   11 o  273.827   1.9984  749.893   7.7565  747.998   16.210  751.632   14.873  273.496   2.9476  274.159   2.6993 -0.6635742 3.996827 
1 1 1    5    7   12 o  169.528   2.1723  285.195   5.2041  351.694   11.427  229.587   9.5558  187.535   3.0224  151.521   3.1211 36.01366 4.344687 
1 1 1    5    7   13 o  284.477   2.1660  809.252   8.7608  812.591   17.636  805.957   17.408  285.060   3.0768  283.894   3.0496 1.166107 4.332092 
1 1 1    5    7   14 o  296.050   2.0798  876.241   8.7483  891.771   17.824  861.271   17.181  298.625   2.9696  293.474   2.9127 5.151062 4.159606 
1 1 1    5    7   15 o   96.134   1.1492   91.955   1.5684  102.460   3.3866   82.893   2.9212  101.223   1.6593   91.046   1.5904 10.17700 2.298348 
1 1 1    5    7   16 o  307.689   2.3410  946.709   10.241  955.245   20.567  938.243   20.399  309.070   3.3096  306.307   3.3119 2.762909 4.682090 
1 1 1    5    7   17 o  263.036   1.9996  691.637   7.4751  706.071   15.289  677.830   14.626  265.720   2.8616  260.352   2.7939 5.368408 3.999276 
1 1 1    5    7   18 o   96.197   0.8769   92.538   1.2007   92.587   2.3964   92.488   2.4063   96.222   1.2373   96.171   1.2430 0.5146790E-01 1.753834 
1 1 1    5    7   19 o  219.703   1.7962  482.679   5.5947  482.396   10.685  482.990   11.744  219.635   2.4191  219.770   2.6559 -0.1352081 3.592432 
1 1 1    5    7   20 o  131.352   1.1778  172.655   2.1947  175.273   4.2184  169.816   4.5749  132.391   1.5837  130.314   1.7437 2.076950 2.355533 
1 1 1    5    7   21 o  282.596   2.4817  798.946   9.9419  805.511   18.983  791.727   20.874  283.815   3.3248  281.376   3.6852 2.438843 4.963326 
1 1 1    5    7   22 o  109.508   1.0331  120.006   1.6009  121.304   3.0202  118.542   3.4064  110.138   1.3627  108.877   1.5533 1.261459 2.066287 
1 1 1    5    7   23 o  257.458   2.3276  663.027   8.5229  699.040   17.191  627.614   16.903  264.394   3.2312  250.522   3.3512 13.87140 4.655244 
1 1 1    5    7   24 f  115.695   1.2212  133.898   2.0058  134.752   3.8322  132.960   4.2085  116.083   1.6391  115.308   1.8107 0.7745972 2.442366 
1 1 1    5    7   25 o  103.812   1.0195  107.883   1.5048  112.105   2.9608  103.520   3.0598  105.880   1.3891  101.745   1.4927 4.135056 2.039075 
1 1 1    5    7   26 o   62.876   1.0512   39.523   0.9450   39.045   1.8418   40.026   1.9409   62.486   1.4568   63.266   1.5157 -0.7795830 2.102337 
1 1 1    5    7   27 o  175.843   1.6296  307.921   4.0631  337.939   8.7240  281.753   7.6050  183.831   2.3577  167.855   2.2503 15.97624 3.259228 
1 1 1    5    7   28 o  148.723   1.6937  221.210   3.5726  221.616   6.7534  220.754   7.5852  148.868   2.2512  148.578   2.5311 0.2896271 3.387381 
1 1 1    5    7   29 o  191.605   1.9214  366.759   5.1347  364.052   9.1597  370.211   11.685  190.801   2.3854  192.409   3.0129 -1.607285 3.842866 
1 1 1    5    7   30 f   65.143   0.8694   42.480   0.8060   43.472   1.5547   41.412   1.6735   65.933   1.1686   64.352   1.2874 1.580917 1.738701 
1 1 1    5    7   31 f   37.715   1.0443   14.245   0.5668   15.002   1.1190   13.467   1.1487   38.733   1.4185   36.698   1.5330 2.034821 2.088624 
1 1 1    5    7   32 o   88.239   1.0457   78.258   1.2960   82.101   2.3964   73.733   2.8222   90.610   1.3129   85.868   1.6279 4.741417 2.091324 
1 1 1    5    7   33 o   36.182   1.7521   13.210   0.8432   13.566   1.3566   12.626   2.2280   36.832   1.7977   35.532   3.0079 1.299980 3.504197 
1 1 1    5    7   34 o  113.097   1.2199  128.100   1.9253  129.543   3.4559  126.285   4.3472  113.817   1.5082  112.377   1.9178 1.440308 2.439822 
1 1 1    5    7   35 o  116.568   1.2285  135.846   2.0077  135.544   3.6342  136.217   4.4858  116.423   1.5504  116.712   1.9062 -0.2888260 2.457095 
1 1 1    5    7   36 o   92.357   1.3226   85.396   1.6815   85.923   2.9113   84.675   3.9808   92.695   1.5573   92.019   2.1382 0.6754761 2.645168 
1 1 1    5    7   37 o   88.480   1.3446   77.987   1.6581   76.031   2.9113   80.576   3.8520   87.196   1.6537   89.764   2.1206 -2.568497 2.689191 
1 1 1    5    7   38 o  104.998   1.6199  110.407   2.3531  111.343   4.1095  109.154   5.5057  105.519   1.9296  104.477   2.6025 1.042130 3.239824 
1 1 1    5    7   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7   40 o   92.775   2.4441   86.072   4.5947   86.072   4.5947  ?   ?    92.775   2.4441  ?   ?       ?      ? 
1 1 1    5    7   41 o   59.256   1.5461   35.175   1.2854   35.589   2.2776   34.639   2.9509   59.657   1.8793   58.855   2.4557 0.8021431 3.092293 
1 1 1    5    7   42 o   93.259   1.4868   87.031   1.9093   87.339   3.2975   86.606   4.5353   93.455   1.7479   93.063   2.4056 0.3928680 2.973543 
1 1 1    5    7   43 o  193.973   2.0822  376.624   5.6548  379.688   10.229  372.835   12.645  194.856   2.6074  193.089   3.2472 1.766342 4.164436 
1 1 1    5    7   44 o   90.066   1.5117   81.445   1.9033   83.804   3.4163   78.477   4.2976   91.545   1.8473   88.587   2.3933 2.957550 3.023336 
1 1 1    5    7   45 o  123.075   1.4206  151.375   2.4749  150.071   4.6145  152.883   5.3374  122.503   1.8692  123.646   2.1398 -1.142509 2.841235 
1 1 1    5    7   46 o   69.203   1.3417   47.937   1.3209   48.551   2.4756   47.234   2.8321   69.679   1.7543   68.727   2.0304 0.9515610 2.683322 
1 1 1    5    7   47 o   61.211   1.7124   37.774   1.4305   39.095   2.4261   35.876   3.4856   62.526   1.9109   59.897   2.8423 2.628830 3.424897 
1 1 1    5    7   48 o  142.204   1.5059  202.183   3.0464  201.088   5.8919  203.356   6.3078  141.805   2.0625  142.603   2.1948 -0.7973328 3.011789 
1 1 1    5    7   49 o   62.826   8.6212   39.471   11.576   39.471   11.576  ?   ?    62.826   8.6212  ?   ?       ?      ? 
1 1 1    5    7   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7   51 o  109.875   1.4781  120.842   2.3114  123.463   4.4561  118.017   4.8027  111.114   1.9874  108.636   2.1884 2.478424 2.956167 
1 1 1    5    7   52 o   41.981   2.3353   17.617   1.4402   16.695   2.8222   18.577   2.9410   40.860   3.3187   43.101   3.2865 -2.240868 4.670622 
1 1 1    5    7   53 o  105.197   1.4780  110.645   2.2123  110.293   4.2085  111.036   4.6640  105.021   1.9849  105.373   2.1903 -0.3529968 2.955913 
1 1 1    5    7   54 o  115.104   1.5419  132.469   2.5219  132.138   4.7730  132.841   5.3473  114.951   2.0577  115.257   2.2969 -0.3054047 3.083749 
1 1 1    5    7   55 o   87.976   1.6644   77.458   2.0892   78.536   3.9808   76.268   4.3967   88.621   2.2182   87.332   2.4820 1.288788 3.328740 
1 1 1    5    7   56 o   41.889   2.6369   17.515   1.6257   16.933   3.0697   18.171   3.4559   41.150   3.5747   42.627   3.8773 -1.477489 5.273715 
1 1 1    5    7   57 o   49.719   2.3113   24.710   1.6770   24.330   3.2579   25.112   3.4559   49.326   3.1987   50.112   3.3371 -0.7867126 4.622539 
1 1 1    5    7   58 o   90.042   1.6406   81.116   2.1125   82.338   4.1095   79.823   4.3472   90.741   2.2369   89.344   2.4006 1.396690 3.281196 
1 1 1    5    7   59 o   17.746   5.5956   3.1559   1.7120   2.6736   3.3371   3.6639   3.5154   16.351   8.1656   19.141   7.6528 -2.789991 11.19115 
1 1 1    5    7   60 o  144.882   1.6475  210.085   3.3822  212.773   6.3871  207.059   7.1891  145.867   2.1731  143.895   2.4767 1.971848 3.294958 
1 1 1    5    7   61 o   31.888   4.1036   10.185   2.0151   9.2687   4.0105   11.111   4.0501   30.444   5.9961   33.332   5.6042 -2.887955 8.207296 
1 1 1    5    7   62 o   89.562   1.9585   80.301   2.5136   82.834   4.9017   77.635   5.1592   91.013   2.6542   88.111   2.8806 2.902328 3.916912 
1 1 1    5    7   63 o   27.954   4.6240   7.8303   2.0349   8.1695   3.9313   7.4664   4.2184   28.582   6.2038   27.325   6.8584 1.257570 9.247931 
1 1 1    5    7   64 o   17.439   6.6771   3.0712   2.0783   2.5845   4.2580   3.5352   4.0600   16.076   10.082   18.802   8.7573 -2.725552 13.35414 
1 1 1    5    7   65 o   23.937   5.4339   5.7730   2.1201   6.4861   4.1293   5.0205   4.3571   25.468   7.1135   22.407   8.2163 3.061258 10.86781 
1 1 1    5    7   66 o   49.343   2.7605   24.396   1.9967   25.687   3.9015   23.043   4.0897   50.682   3.7130   48.003   4.0859 2.679165 5.520997 
1 1 1    5    7   67 o   51.539   2.8934   26.606   2.1882   28.222   4.3274   24.954   4.4264   53.124   3.9277   49.954   4.2497 3.170208 5.786740 
1 1 1    5    8    0 o  509.146   5.3313  2592.29   54.572  2592.29   54.572  2592.29   54.572  509.146   5.3313  509.146   5.3313 -0.000000 0.000000 
1 1 1    5    8    1 o  230.011   1.5754  529.051   5.1492  529.115   10.318  528.987   10.279  230.025   2.2320  229.997   2.2238 0.2798462E-01 3.150742 
1 1 1    5    8    2 o  198.056   1.3651  392.222   3.8415  395.938   7.7833  388.600   7.5852  198.982   1.9463  197.129   1.9146 1.852432 2.730151 
1 1 1    5    8    3 o  123.631   0.9157  152.867   1.6091  155.686   3.2084  150.031   3.2282  124.774   1.2791  122.487   1.3108 2.286758 1.831450 
1 1 1    5    8    4 o   50.780   0.6221   25.761   0.4497   26.459   0.9407   25.122   0.8615   51.439   0.9064   50.122   0.8522 1.316284 1.244108 
1 1 1    5    8    5 o  618.226   7.2222  3819.65   62.572  3844.06  140.555  3800.07  112.779  620.005   11.233  616.447   9.0806 3.558228 14.44444 
1 1 1    5    8    6 o   69.487   0.7600   48.284   0.7525   48.264   1.4854   48.304   1.5250   69.473   1.0609   69.501   1.0886 -0.2850342E-01 1.520042 
1 1 1    5    8    7 o  354.484   2.3079  1256.59   11.623  1255.67   23.300  1257.51   23.191  354.355   3.2726  354.613   3.2550 -0.2584229 4.615744 
1 1 1    5    8    8 o  267.225   1.7611  714.091   6.6866  716.063   13.378  712.122   13.368  267.594   2.4881  266.856   2.4931 0.7374268 3.522291 
1 1 1    5    8    9 o  263.216   1.7992  692.884   6.7199  694.693   13.041  690.960   13.863  263.570   2.4625  262.861   2.6239 0.7091370 3.598449 
1 1 1    5    8   10 o  130.747   1.1704  170.937   2.1752  183.898   4.4363  158.468   4.2679  135.609   1.6259  125.884   1.6839 9.724678 2.340786 
1 1 1    5    8   11 o  274.201   2.0525  751.930   7.9873  753.821   15.458  749.909   16.527  274.558   2.8007  273.845   3.0012 0.7132263 4.104999 
1 1 1    5    8   12 o  128.884   1.0621  166.140   1.9437  166.935   3.7629  165.291   4.0204  129.203   1.4481  128.566   1.5542 0.6377106 2.124231 
1 1 1    5    8   13 o  194.394   1.5021  377.909   4.1438  378.410   8.0011  377.371   8.5953  194.528   2.0458  194.260   2.1999 0.2674408 3.004106 
1 1 1    5    8   14 o  200.473   1.8047  402.325   5.1415  381.559   10.368  422.753   10.199  195.335   2.6361  205.610   2.4655 -10.27423 3.609377 
1 1 1    5    8   15 o  217.427   1.6043  472.745   4.9586  472.988   9.9519  472.503   9.8826  217.483   2.2761  217.371   2.2614 0.1115875 3.208520 
1 1 1    5    8   16 o  309.857   2.1795  960.076   9.5972  964.989   19.359  955.245   19.032  310.643   3.1005  309.070   3.0638 1.572327 4.358903 
1 1 1    5    8   17 o  110.381   1.1894  120.647   1.8506   96.776   3.3668  149.784   4.1095   98.375   1.6966  122.386   1.6675 -24.01128 2.378891 
1 1 1    5    8   18 o  181.423   1.3820  329.146   3.5649  331.582   7.1297  326.710   7.1297  182.094   1.9473  180.751   1.9616 1.342712 2.764029 
1 1 1    5    8   19 o  248.600   2.0804  617.934   7.3560  625.812   14.923  610.275   14.507  250.162   2.9651  247.038   2.9190 3.124863 4.160765 
1 1 1    5    8   20 o  247.532   1.9004  612.596   6.6875  624.347   13.586  601.205   13.170  249.869   2.7040  245.195   2.6711 4.674545 3.800856 
1 1 1    5    8   21 o  302.758   2.2958  916.540   9.8813  926.281   19.993  907.021   19.537  304.349   3.2670  301.168   3.2263 3.180786 4.591579 
1 1 1    5    8   22 f   42.205   1.2263   18.336   0.7154   24.895   1.4458   11.913   1.4160   49.895   1.4284   34.515   1.9938 15.37991 2.452627 
1 1 1    5    8   23 o  206.053   1.8775  424.392   5.4847  421.001   10.407  428.170   11.596  205.183   2.5206  206.923   2.7832 -1.739670 3.754999 
1 1 1    5    8   24 o   83.684   1.1924   70.279   1.4158   74.337   2.7133   65.851   2.9608   86.219   1.5594   81.149   1.8043 5.070488 2.384738 
1 1 1    5    8   25 o   64.506   0.7751   41.611   0.7129   42.858   1.4358   40.382   1.4160   65.466   1.0876   63.547   1.1046 1.918884 1.550152 
1 1 1    5    8   26 o  109.442   0.9808  119.788   1.5274  121.829   3.0499  117.740   3.0598  110.376   1.3731  108.508   1.4009 1.868431 1.961606 
1 1 1    5    8   27 o  196.757   1.5194  387.090   4.2415  388.254   8.8329  386.016   8.1596  197.042   2.2288  196.473   2.0657 0.5687103 3.038821 
1 1 1    5    8   28 o  321.120   2.3882  1028.42   10.833  1072.88   23.469  990.310   20.122  327.548   3.5631  314.692   3.1810 12.85599 4.776429 
1 1 1    5    8   29 o   80.669   1.2242   65.095   1.4111   66.930   2.8123   63.247   2.8321   81.811   1.7011   79.528   1.7611 2.283203 2.448477 
1 1 1    5    8   30 o  133.694   1.3379  178.689   2.5459  181.174   5.2186  176.322   4.9710  134.601   1.9248  132.786   1.8588 1.814667 2.675792 
1 1 1    5    8   31 o  267.020   2.1025  712.998   7.9838  715.211   15.963  710.785   15.973  267.434   2.9679  266.605   2.9789 0.8288269 4.205062 
1 1 1    5    8   32 o   20.519   1.7778   4.2124   0.5471   3.9808   1.0893   4.4462   1.0992   19.952   2.5649   21.086   2.4626 -1.134108 3.555690 
1 1 1    5    8   33 o   93.600   1.2615   87.597   1.6856   89.112   3.4163   86.121   3.3272   94.399   1.7925   92.802   1.7757 1.597504 2.523096 
1 1 1    5    8   34 o  140.074   1.2198  196.215   2.4310  198.157   4.8522  194.265   4.8720  140.768   1.7130  139.379   1.7369 1.389130 2.439550 
1 1 1    5    8   35 o  159.571   1.3924  254.641   3.1613  257.155   6.3078  252.115   6.3375  160.361   1.9548  158.781   1.9833 1.579330 2.784760 
1 1 1    5    8   36 o   0.0000   7.6111  -5.0970   0.5116  -7.5951   1.5547  -3.8718   0.7625   0.0000   12.469   0.0000   8.7320 0.000000 15.22223 
1 1 1    5    8   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   39 o  235.475   1.9269  554.481   6.4538  552.752   12.873  556.218   12.942  235.107   2.7220  235.843   2.7281 -0.7359314 3.853773 
1 1 1    5    8   40 o  141.077   1.3326  198.530   2.6551  205.722   5.7929  192.443   4.9017  143.430   2.0054  138.724   1.7556 4.706329 2.665284 
1 1 1    5    8   41 o   55.579   1.1397   30.885   0.9077   30.697   1.7626   31.084   1.8716   55.405   1.5685   55.753   1.6539 -0.3474274 2.279366 
1 1 1    5    8   42 o  195.104   1.6776  380.669   4.6565  382.827   9.2687  378.490   9.3578  195.660   2.3544  194.548   2.3903 1.111526 3.355118 
1 1 1    5    8   43 o   61.721   1.0790   38.106   0.9530   38.907   1.8914   37.292   1.9211   62.375   1.4981   61.068   1.5532 1.307564 2.157930 
1 1 1    5    8   44 o   95.237   1.2728   91.120   1.7098   85.715   3.6738   95.826   3.1985   92.583   1.9632   97.891   1.6203 -5.308022 2.545523 
1 1 1    5    8   45 o  162.089   1.6280  262.720   3.7570  263.404   7.6348  262.057   7.3971  162.297   2.3353  161.882   2.2688 0.4154205 3.255937 
1 1 1    5    8   46 o   35.189   1.5869   12.376   0.8128   12.239   1.5547   12.527   1.7032   34.985   2.1555   35.393   2.3295 -0.4080429 3.173773 
1 1 1    5    8   47 o   57.096   1.3406   32.518   1.0911   31.549   2.0102   33.668   2.3865   56.169   1.7618   58.024   2.0212 -1.855732 2.681296 
1 1 1    5    8   48 o  161.935   3.5345  264.566   8.0541  284.437   14.824  240.926   17.636  168.652   4.3390  155.218   5.5808 13.43474 7.069086 
1 1 1    5    8   49 o  117.406   3.3702  137.724   5.6748  136.049   10.625  139.644   12.180  116.640   4.4691  118.171   5.0458 -1.530830 6.740410 
1 1 1    5    8   50 o  106.287   1.4285  113.092   2.1604  115.690   4.1590  110.283   4.4957  107.559   1.9163  105.016   2.1191 2.543442 2.857055 
1 1 1    5    8   51 o   40.058   2.1307   16.069   1.2491   16.636   2.4261   15.468   2.5746   40.787   2.8729   39.329   3.1473 1.458488 4.261323 
1 1 1    5    8   52 o   38.332   2.4553   14.683   1.3895   14.358   2.6836   15.032   2.8816   37.893   3.3894   38.771   3.5534 -0.8783379 4.910644 
1 1 1    5    8   53 o   86.773   1.6011   75.286   1.9899   74.516   3.9214   76.080   4.0402   86.322   2.2422   87.224   2.2860 -0.9015274 3.202102 
1 1 1    5    8   54 o  148.883   1.6149  221.645   3.4255  220.239   6.7534  223.091   6.9515  148.405   2.2582  149.362   2.3092 -0.9577484 3.229820 
1 1 1    5    8   55 o   82.812   1.5727   68.574   1.8663   68.158   3.6837   69.000   3.7827   82.558   2.2016   83.066   2.2466 -0.5082016 3.145490 
1 1 1    5    8   56 o   15.769   5.4923   2.5290   1.5076   1.8716   3.0103   3.1886   3.0202   13.680   8.4145   17.857   7.0609 -4.176103 10.98455 
1 1 1    5    8   57 o  114.253   1.6147  130.542   2.6319  130.652   5.1195  130.425   5.4166  114.303   2.2179  114.204   2.3473 0.9967041E-01 3.229443 
1 1 1    5    8   58 o   11.236   7.2201   1.2626   1.6686   1.2477   3.3371   1.2774   3.3371   11.170   10.242   11.302   10.179 -0.1321936 14.44010 
1 1 1    5    8   59 o   78.496   1.9492   61.630   2.1996   62.138   4.2976   61.098   4.5056   78.827   2.6804   78.165   2.8308 0.6622925 3.898494 
1 1 1    5    8   60 o   16.106   5.5747   2.5962   1.5784   2.5251   3.2381   2.6637   3.0796   15.891   8.1161   16.321   7.6444 -0.4303846 11.14931 
1 1 1    5    8   61 o   64.283   2.1652   41.323   2.0151   40.422   4.0105   42.234   4.0501   63.578   3.0794   64.988   3.0447 -1.409508 4.330482 
1 1 1    5    8   62 o   69.880   2.2735   48.861   2.2899   49.413   4.3769   48.254   4.8027   70.294   3.0472   69.465   3.3749 0.8289795 4.547009 
1 1 1    5    8   63 o   21.042   5.9617   4.8676   1.9631   7.6149   3.9114   2.0993   3.9412   27.595   6.3554   14.489   10.088 13.10620 11.92332 
1 1 1    5    8   64 o   10.233   15.420   2.0644   2.8791   4.1887   4.2877  -2.2776   8.7636   20.466   8.6480   0.0000   29.603 20.46636 30.84073 
1 1 1    5    8   65 o   81.150   2.1201   65.838   2.4770   66.732   5.0601   64.980   4.8522   81.690   3.0406   80.610   2.9555 1.079933 4.240280 
1 1 1    5    8   66 o   23.500   7.1655   5.5556   2.8782   4.4957   5.6543   6.6544   5.8622   21.203   10.656   25.796   9.5827 -4.593107 14.33101 
1 1 1    5    9    0 o   75.155   1.1701   56.483   1.7725   56.483   1.7725   56.483   1.7725   75.155   1.1701   75.155   1.1701 -0.000000 0.000000 
1 1 1    5    9    1 o  145.324   1.4473  211.195   2.9955  212.307   5.9811  210.079   6.0009  145.708   2.0382  144.941   2.0555 0.7665863 2.894698 
1 1 1    5    9    2 o  269.020   2.0465  723.704   7.8277  727.777   15.725  719.667   15.586  269.773   2.8989  268.266   2.8895 1.507324 4.093003 
1 1 1    5    9    3 o   35.031   0.7821   12.268   0.3935   11.942   0.7724   12.606   0.8021   34.558   1.1000   35.505   1.1121 -0.9469604 1.564267 
1 1 1    5    9    4 o  292.935   2.0533  858.110   8.5482  857.261   17.052  858.964   17.141  292.790   2.8976  293.081   2.9098 -0.2907410 4.106515 
1 1 1    5    9    5 o  147.905   1.0988  218.766   2.3086  219.061   4.5155  218.457   4.7234  148.007   1.5177  147.803   1.5893 0.2042084 2.197561 
1 1 1    5    9    6 o  162.693   1.1594  264.657   2.6806  267.523   5.4364  261.869   5.2879  163.561   1.6535  161.824   1.6257 1.737717 2.318833 
1 1 1    5    9    7 o  341.901   2.2424  1168.95   10.892  1174.16   21.865  1163.78   21.706  342.660   3.1757  341.142   3.1667 1.517639 4.484743 
1 1 1    5    9    8 o  172.408   1.3992  297.245   3.4312  296.042   6.8624  298.448   6.8624  172.059   1.9828  172.757   1.9748 -0.6978455 2.798463 
1 1 1    5    9    9 o  132.102   0.9584  174.507   1.7997  175.332   3.6144  173.688   3.5847  132.413   1.3578  131.791   1.3530 0.6221619 1.916892 
1 1 1    5    9   10 o   81.091   0.6952   65.756   0.8021   65.871   1.6141   65.643   1.5943   81.161   0.9884   81.020   0.9780 0.1404343 1.390431 
1 1 1    5    9   11 o   44.015   0.6417   19.367   0.4034   18.458   0.7922   20.310   0.8219   42.963   0.9123   45.066   0.9028 -2.103565 1.283485 
1 1 1    5    9   12 o  309.665   2.1942  958.888   9.6569  950.977   19.191  966.901   19.438  308.379   3.0960  310.950   3.1101 -2.571014 4.388402 
1 1 1    5    9   13 o  239.617   1.7658  574.384   6.0073  582.281   11.734  566.101   12.309  241.305   2.4193  237.929   2.5727 3.376343 3.531566 
1 1 1    5    9   14 o  259.965   1.9463  675.609   7.1760  670.680   13.764  680.979   14.992  258.975   2.6440  260.956   2.8569 -1.980743 3.892635 
1 1 1    5    9   15 o  291.292   2.2330  848.494   9.2485  845.665   18.379  851.359   18.617  290.803   3.1430  291.781   3.1729 -0.9773560 4.466092 
1 1 1    5    9   16 o  304.053   2.2225  924.918   9.5906  910.576   19.726  938.490   18.666  301.757   3.2509  306.348   3.0315 -4.590485 4.445093 
1 1 1    5    9   17 o  245.970   1.8730  605.007   6.5503  607.622   13.150  602.413   13.051  246.500   2.6531  245.441   2.6445 1.058807 3.746016 
1 1 1    5    9   18 o  113.873   0.9507  129.653   1.5390  130.524   3.1490  128.820   3.0103  114.247   1.3699  113.499   1.3185 0.7478561 1.901345 
1 1 1    5    9   19 o  123.649   0.9812  152.863   1.7251  155.151   3.5055  150.645   3.3965  124.560   1.3993  122.738   1.3759 1.821938 1.962445 
1 1 1    5    9   20 o  152.801   1.4223  233.190   3.0899  222.606   5.9513  244.619   6.4267  149.200   1.9813  156.403   2.0412 -7.203156 2.844628 
1 1 1    5    9   21 o  128.391   1.1394  164.890   2.0761  165.945   3.9907  163.746   4.3274  128.819   1.5397  127.963   1.6798 0.8561020 2.278732 
1 1 1    5    9   22 o  111.138   1.3152  123.508   2.0843  124.493   4.2085  122.542   4.1293  111.576   1.8703  110.699   1.8497 0.8776321 2.630418 
1 1 1    5    9   23 o  140.132   1.1723  196.323   2.3361  199.345   4.7631  193.414   4.5848  141.190   1.6768  139.073   1.6387 2.116425 2.344561 
1 1 1    5    9   24 o  143.653   1.2210  206.217   2.4922  211.258   5.1691  201.524   4.8126  145.347   1.7674  141.959   1.6851 3.388046 2.441969 
1 1 1    5    9   25 o   48.556   0.8088   23.566   0.5617   24.320   1.1487   22.845   1.0992   49.316   1.1512   47.796   1.1363 1.519341 1.617556 
1 1 1    5    9   26 o  119.373   1.3674  142.497   2.3270  142.001   4.6244  143.001   4.6838  119.164   1.9248  119.583   1.9426 -0.4189148 2.734725 
1 1 1    5    9   27 o  126.979   1.1316  161.222   2.0445  162.796   4.1392  159.686   4.0402  127.591   1.6119  126.367   1.5886 1.224358 2.263140 
1 1 1    5    9   28 o  225.315   1.8161  507.563   5.8184  515.321   11.843  500.071   11.437  227.007   2.5938  223.623   2.5428 3.384079 3.632280 
1 1 1    5    9   29 o  130.462   1.1574  170.204   2.1488  171.817   4.3075  168.598   4.2877  131.079   1.6329  129.845   1.6407 1.233414 2.314841 
1 1 1    5    9   30 o   51.471   0.8738   26.491   0.6436   26.816   1.2972   26.172   1.2774   51.784   1.2377   51.159   1.2336 0.6252556 1.747505 
1 1 1    5    9   31 o  190.998   1.4658  364.754   3.9802  370.053   8.0606  359.586   7.8625  192.368   2.0838  189.628   2.0619 2.740051 2.931523 
1 1 1    5    9   32 o  191.255   1.4910  365.763   4.0547  368.954   8.1794  362.626   8.0408  192.082   2.1175  190.427   2.0997 1.654236 2.981991 
1 1 1    5    9   33 o  124.261   1.2925  154.627   2.2782  150.071   4.7631  158.805   4.3670  122.503   1.9289  126.018   1.7209 -3.514351 2.584976 
1 1 1    5    9   34 o   46.365   1.2632   21.497   0.8442   21.835   1.6933   21.161   1.6834   46.728   1.7781   46.002   1.7947 0.7261581 2.526366 
1 1 1    5    9   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   36 o   99.655   4.8929   99.311   9.9915   99.311   9.9915  ?   ?    99.655   4.8929  ?   ?       ?      ? 
1 1 1    5    9   37 o   60.601   1.2863   36.717   1.1186   37.372   2.2776   36.084   2.1983   61.132   1.8353   60.070   1.8028 1.062119 2.572562 
1 1 1    5    9   38 o  137.782   1.5341  189.432   2.9854  194.988   6.5356  184.759   5.4958  139.638   2.3209  135.926   2.0068 3.712097 3.068202 
1 1 1    5    9   39 o   44.508   1.2457   19.809   0.7996   19.914   1.6042   19.706   1.5943   44.625   1.7626   44.391   1.7608 0.2336121 2.491429 
1 1 1    5    9   40 o   66.908   1.1064   43.874   1.0225   39.184   1.7230   50.720   2.5152   62.597   1.3615   71.218   1.7445 -8.621078 2.212881 
1 1 1    5    9   41 o   24.970   2.1031   6.2517   0.7815   5.1393   1.5151   7.4367   1.6141   22.670   3.1260   27.270   2.8142 -4.600195 4.206169 
1 1 1    5    9   42 o  125.699   1.4463  157.980   2.5913  156.290   5.0997  159.726   5.2681  125.016   2.0233  126.383   2.0673 -1.366806 2.892612 
1 1 1    5    9   43 o   64.637   1.2212   41.747   1.1304   40.006   2.1983   43.590   2.3271   63.250   1.7146   66.023   1.7394 -2.772949 2.442391 
1 1 1    5    9   44 f   70.562   1.0848   49.767   1.0931   48.948   2.1191   50.641   2.2577   69.963   1.4984   71.162   1.5690 -1.199867 2.169593 
1 1 1    5    9   45 o   79.909   1.1453   63.862   1.3069   64.425   2.5845   63.286   2.6439   80.265   1.5942   79.553   1.6448 0.7125473 2.290538 
1 1 1    5    9   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   48 o   65.880   1.7014   43.392   1.6137   42.075   3.1787   44.749   3.2777   64.865   2.4056   66.895   2.4066 -2.029182 3.402739 
1 1 1    5    9   49 o  108.293   1.4642  117.255   2.2596  116.749   4.3571  117.799   4.6937  108.051   1.9977  108.535   2.1412 -0.4846344 2.928426 
1 1 1    5    9   50 o   79.016   1.1382   62.425   1.2846   63.544   2.6043   61.335   2.5350   79.714   1.6171   78.317   1.6020 1.397346 2.276333 
1 1 1    5    9   51 o   70.820   1.5817   50.003   1.6004   47.720   2.9806   52.651   3.4559   69.079   2.1247   72.561   2.3436 -3.481628 3.163330 
1 1 1    5    9   52 o   41.006   1.5021   16.809   0.8934   16.289   1.7527   17.349   1.8220   40.360   2.1159   41.652   2.1326 -1.291946 3.004173 
1 1 1    5    9   53 o  177.877   1.5765  316.402   3.9907  315.599   7.9813  317.204   7.9813  177.651   2.2323  178.102   2.2267 -0.4509277 3.153040 
1 1 1    5    9   54 o   24.032   1.7190   5.7376   0.6100   4.8819   1.1289   6.7435   1.3269   22.095   2.4219   25.968   2.4402 -3.873331 3.438044 
1 1 1    5    9   55 o  102.039   1.5498  104.119   2.2598  104.074   4.5848  104.163   4.4561  102.017   2.2229  102.061   2.1602 -0.4367065E-01 3.099614 
1 1 1    5    9   56 o   82.895   1.4140   68.741   1.6737   69.347   3.2282   68.089   3.4757   83.275   1.9162   82.516   2.0799 0.7585526 2.828052 
1 1 1    5    9   57 o  109.432   1.3770  119.795   2.1479  121.473   4.2085  118.047   4.3868  110.215   1.8930  108.649   2.0004 1.565468 2.754055 
1 1 1    5    9   58 o   91.517   1.7962   83.758   2.3566   84.111   4.6739   83.398   4.7532   91.712   2.5137   91.323   2.5663 0.3895340 3.592330 
1 1 1    5    9   59 o   95.089   1.8630   90.420   2.5399   90.795   5.0601   90.043   5.0997   95.286   2.6192   94.891   2.6502 0.3957291 3.726075 
1 1 1    5    9   60 o   68.218   2.1833   46.537   2.1537   45.224   4.2778   47.868   4.3373   67.249   3.1087   69.187   3.0665 -1.937866 4.366652 
1 1 1    5    9   61 o   60.890   2.5820   37.071   2.2896   35.966   4.5254   38.203   4.6343   59.971   3.6612   61.809   3.6416 -1.837688 5.163911 
1 1 1    5    9   62 o   70.011   2.1283   49.084   2.1395   50.126   4.0501   47.918   4.5353   70.800   2.8047   69.223   3.2018 1.577065 4.256524 
1 1 1    5    9   63 o   62.588   2.2478   39.195   2.0341   39.699   3.9114   38.649   4.2382   63.007   3.0311   62.168   3.3200 0.8385468 4.495547 
1 1 1    5    9   64 o   29.545   4.7517   8.8989   2.1467   7.5258   4.7730   10.021   3.9015   27.433   7.6364   31.656   5.6569 -4.223091 9.503421 
1 1 1    5   10    0 o   77.618   1.2027   60.246   1.8815   60.246   1.8815   60.246   1.8815   77.618   1.2027   77.618   1.2027 -0.000000 0.000000 
1 1 1    5   10    1 o  145.531   1.0507  211.790   2.1735  211.159   4.3274  212.426   4.3670  145.313   1.4814  145.749   1.4905 -0.4354706 2.101473 
1 1 1    5   10    2 o  140.433   0.9910  197.214   1.9780  198.613   3.9610  195.820   3.9511  140.930   1.3984  139.936   1.4047 0.9942474 1.982059 
1 1 1    5   10    3 o   99.682   0.7946   99.367   1.1264   97.836   2.2478  100.906   2.2577   98.912   1.1298  100.452   1.1176 -1.539772 1.589185 
1 1 1    5   10    4 o  123.043   0.8959  151.392   1.5670  150.626   3.1094  152.170   3.1589  122.730   1.2603  123.357   1.2738 -0.6277390 1.791888 
1 1 1    5   10    5 f   55.788   0.6875   31.123   0.5471   31.163   1.0893   31.084   1.0992   55.824   0.9672   55.753   0.9772 0.7099915E-01 1.374943 
1 1 1    5   10    6 o  142.096   1.0405  201.901   2.1015  203.217   4.2481  200.613   4.1590  142.554   1.4823  141.638   1.4607 0.9163971 2.081037 
1 1 1    5   10    7 o   88.943   0.7279   79.110   0.9209   78.506   1.8418   79.714   1.8418   88.604   1.0333   89.283   1.0256 -0.6791382 1.455890 
1 1 1    5   10    8 o  152.393   1.1188  232.236   2.4236  232.340   4.8324  232.132   4.8621  152.427   1.5770  152.359   1.5873 0.6823730E-01 2.237523 
1 1 1    5   10    9 o   73.729   1.2412   54.339   1.3088   55.404   2.6836   53.324   2.5548   74.434   1.7813   73.024   1.7288 1.410240 2.482345 
1 1 1    5   10   10 o  218.637   1.6925  477.770   5.2456  483.525   11.031  472.553   10.001  219.892   2.4942  217.383   2.2884 2.509140 3.384918 
1 1 1    5   10   11 o  329.585   2.2319  1085.58   10.422  1101.53   21.914  1071.10   19.874  331.894   3.2851  327.277   3.0223 4.616425 4.463897 
1 1 1    5   10   12 f  110.070   0.9273  120.945   1.4354  123.513   3.1688  118.819   2.6241  111.136   1.4166  109.004   1.1971 2.132164 1.854676 
1 1 1    5   10   13 o   62.691   0.7457   39.314   0.6648   39.035   1.3863   39.570   1.2774   62.478   1.0998   62.905   1.0073 -0.4264755 1.491355 
1 1 1    5   10   14 o  143.843   1.2614  206.843   2.5732  208.267   5.4166  205.554   4.9017  144.315   1.8646  143.372   1.6994 0.9431305 2.522827 
1 1 1    5   10   15 o   58.876   0.8651   34.590   0.7172   35.411   1.6042   33.926   1.2972   59.507   1.3330   58.246   1.1031 1.261421 1.730227 
1 1 1    5   10   16 o  259.529   2.0597  672.157   7.4904  687.494   16.755  659.758   13.546  262.201   3.1758  256.858   2.6236 5.343628 4.119328 
1 1 1    5   10   17 o   54.060   0.8989   29.172   0.6862   29.777   1.5250   28.677   1.2477   54.568   1.3799   53.551   1.1526 1.016624 1.797896 
1 1 1    5   10   18 o   55.751   0.9192   31.064   0.7311   31.500   1.5349   30.668   1.3962   56.124   1.3511   55.378   1.2466 0.7459908 1.838353 
1 1 1    5   10   19 o  174.341   1.7359  302.861   4.2121  312.649   9.7143  295.369   7.4367  176.819   2.7259  171.863   2.1501 4.955719 3.471846 
1 1 1    5   10   20 o   62.256   1.1171   36.884   0.9512   27.410   1.5448   52.067   2.4756   52.354   1.4551   72.157   1.6955 -19.80294 2.234276 
1 1 1    5   10   21 o   95.043   1.1844   89.954   1.5940   73.931   2.9806  108.372   3.4262   85.983   1.7161  104.102   1.6328 -18.11849 2.368792 
1 1 1    5   10   22 o  227.914   1.9662  518.396   6.2715  529.383   14.111  509.607   11.289  230.083   3.0463  225.745   2.4866 4.338287 3.932354 
1 1 1    5   10   23 o  186.721   1.6483  347.426   4.2965  359.348   9.7935  338.108   7.6546  189.565   2.5658  183.877   2.0698 5.687805 3.296551 
1 1 1    5   10   24 o  117.401   1.2564  137.994   2.0932  156.458   4.2877  120.383   4.0897  125.083   1.7024  109.719   1.8481 15.36374 2.512706 
1 1 1    5   10   25 o  165.170   1.4399  272.177   3.3621  282.258   7.2783  263.523   6.2484  168.005   2.1523  162.334   1.9133 5.671555 2.879761 
1 1 1    5   10   26 o   94.465   1.1610   89.026   1.5578  102.510   3.2876   76.882   2.9608  101.247   1.6107   87.683   1.6724 13.56454 2.321958 
1 1 1    5   10   27 o  157.981   1.3746  249.462   3.0782  251.868   6.5059  247.303   5.8424  158.703   2.0366  157.259   1.8467 1.444794 2.749238 
1 1 1    5   10   28 o  212.139   1.7527  449.724   5.2639  455.392   11.200  444.697   9.9321  213.399   2.6082  210.878   2.3419 2.520660 3.505306 
1 1 1    5   10   29 o  208.074   1.8518  432.932   5.4833  437.439   11.031  428.477   10.903  209.150   2.6207  206.997   2.6170 2.153488 3.703620 
1 1 1    5   10   30 o  116.049   1.1181  134.408   1.8385  139.248   3.9412  130.177   3.4460  118.003   1.6583  114.095   1.5003 3.908089 2.236245 
1 1 1    5   10   31 o   67.863   0.9611   46.085   0.9304   44.957   1.9013   47.165   1.8220   67.050   1.4031   68.677   1.3140 -1.626968 1.922298 
1 1 1    5   10   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   34 o   91.380   0.9394   83.383   1.2201   86.587   2.5647   80.477   2.3271   93.052   1.3681   89.709   1.2878 3.343048 1.878809 
1 1 1    5   10   35 o   38.891   1.0812   15.100   0.6053   15.943   1.2675   14.329   1.1586   39.929   1.5569   37.853   1.5006 2.075150 2.162330 
1 1 1    5   10   36 f  112.756   1.3226  126.994   2.1222  130.969   4.4462  123.364   4.0600  114.442   1.9263  111.069   1.8129 3.372353 2.645247 
1 1 1    5   10   37 o   67.960   1.4166   46.323   1.3758   42.828   2.8123   49.670   2.6935   65.443   2.1145   70.477   1.8856 -5.034241 2.833145 
1 1 1    5   10   38 o  195.482   1.5881  382.172   4.4117  380.490   9.0310  383.778   8.6250  195.061   2.3013  195.902   2.1891 -0.8408966 3.176220 
1 1 1    5   10   39 o   74.088   1.3172   56.507   1.3432   69.802   2.5548   41.768   2.8321   83.548   1.5152   64.628   2.1551 18.91919 2.634472 
1 1 1    5   10   40 o   94.162   1.3822   88.771   1.8554   85.705   3.8124   91.676   3.6144   92.577   2.0366   95.748   1.8692 -3.170662 2.764391 
1 1 1    5   10   41 o   91.613   1.3688   84.012   1.7896   80.358   3.6243   87.577   3.5352   89.643   1.9992   93.583   1.8701 -3.939880 2.737552 
1 1 1    5   10   42 o   32.003   1.4034   10.255   0.6526   9.9420   1.3566   10.546   1.2576   31.531   2.0825   32.475   1.8818 -0.9437408 2.806746 
1 1 1    5   10   43 o  112.437   1.2803  126.408   2.0520  128.365   4.1491  124.493   4.0600  113.298   1.8165  111.576   1.8048 1.721786 2.560639 
1 1 1    5   10   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   46 o   75.677   1.1218   57.268   1.2130   55.790   2.4063   58.771   2.4459   74.693   1.5938   76.662   1.5790 -1.969292 2.243509 
1 1 1    5   10   47 o   29.937   1.9443   9.0169   0.8541   7.5654   1.7032   10.477   1.7131   27.505   2.9391   32.368   2.5462 -4.862457 3.888632 
1 1 1    5   10   48 o   94.695   1.2275   89.671   1.6581   89.666   3.3767   89.676   3.2579   94.692   1.7665   94.698   1.7048 -0.5226135E-02 2.454989 
1 1 1    5   10   49 o   72.798   1.3131   52.980   1.3680   53.651   2.8123   52.344   2.6637   73.247   1.8952   72.349   1.8181 0.8977661 2.626238 
1 1 1    5   10   50 o   58.364   1.3985   34.133   1.1705   32.064   2.3865   36.124   2.2974   56.625   2.0694   60.103   1.8817 -3.478149 2.797050 
1 1 1    5   10   51 o   72.298   1.7556   52.255   1.8209   52.592   3.8124   51.948   3.4856   72.520   2.5825   72.075   2.3788 0.4451447 3.511168 
1 1 1    5   10   52 o  116.012   1.5213  134.967   2.4998  128.979   5.2978  140.317   4.7333  113.569   2.3089  118.455   1.9814 -4.886665 3.042539 
1 1 1    5   10   53 o   84.130   1.3793   70.822   1.6587   67.317   3.3173   74.327   3.3173   82.047   1.9973   86.213   1.9029 -4.166702 2.758651 
1 1 1    5   10   54 o   99.217   1.3957   98.415   1.9773  100.321   4.0303   96.578   3.8817  100.160   1.9921   98.274   1.9555 1.886314 2.791494 
1 1 1    5   10   55 o   26.935   1.7118   7.2581   0.6807   7.7536   1.3764   6.7732   1.3467   27.845   2.3707   26.025   2.4701 1.819798 3.423662 
1 1 1    5   10   56 o   59.573   1.3941   35.507   1.1931   34.569   2.4162   36.421   2.3568   58.796   2.0200   60.350   1.9220 -1.554192 2.788290 
1 1 1    5   10   57 o   87.290   1.3940   76.169   1.7398   78.635   3.5451   73.793   3.4163   88.676   1.9768   85.903   1.9660 2.773689 2.788014 
1 1 1    5   10   58 o   28.942   2.1477   8.2990   0.9173   6.9119   1.6735   9.9816   2.0300   26.290   3.0104   31.594   3.0641 -5.303257 4.295450 
1 1 1    5   10   59 o   35.678   1.7728   12.726   0.9255   12.566   1.8121   12.893   1.8914   35.449   2.4699   35.907   2.5436 -0.4579582 3.545510 
1 1 1    5   10   60 o   36.979   1.5451   13.667   0.8307   13.447   1.6042   13.903   1.7230   36.671   2.1257   37.287   2.2430 -0.6159058 3.090259 
1 1 1    5   10   61 o   42.344   3.3581   17.995   2.0659   17.458   4.7532   18.409   3.6540   41.783   5.3459   42.905   4.0656 -1.122509 6.716260 
1 1 1    5   10   62 o   74.073   2.2284   54.848   2.3831   57.246   4.8621   52.542   4.6739   75.661   3.1476   72.486   3.1553 3.174980 4.456861 
1 1 1    5   10   63 o   80.797   2.4750   65.303   2.8751   65.673   5.4463   64.890   6.0900   81.039   3.2934   80.555   3.6953 0.4841156 4.949903 
1 1 1    5   11    0 o  215.698   2.0515  465.254   8.8924  465.254   8.8924  465.254   8.8924  215.698   2.0515  215.698   2.0515 -0.000000 0.000000 
1 1 1    5   11    1 o  155.675   1.1597  242.434   2.5628  239.500   5.2681  245.213   4.9908  154.758   1.6928  156.593   1.5855 -1.835129 2.319361 
1 1 1    5   11    2 o  129.165   0.9497  166.897   1.7421  164.241   3.5550  169.450   3.4163  128.157   1.3795  130.173   1.3057 -2.016296 1.899451 
1 1 1    5   11    3 o   59.545   0.8296   35.330   0.7030   39.758   1.4953   31.401   1.3269   63.054   1.1748   56.036   1.1717 7.017895 1.659222 
1 1 1    5   11    4 o  123.572   0.9118  152.700   1.6017  152.873   3.2084  152.527   3.1985  123.642   1.2907  123.502   1.2882 0.1402359 1.823561 
1 1 1    5   11    5 o  134.683   0.9853  181.385   1.8863  178.600   3.7431  184.214   3.8025  133.641   1.3932  135.726   1.3937 -2.084396 1.970585 
1 1 1    5   11    6 o   40.797   0.6535   16.646   0.3812   16.993   0.7625   16.299   0.7625   41.222   0.9147   40.372   0.9335 0.8495293 1.306960 
1 1 1    5   11    7 o  147.029   1.0908  216.141   2.2794  213.496   4.4858  218.873   4.6343  146.115   1.5270  147.943   1.5580 -1.828552 2.181595 
1 1 1    5   11    8 o  196.612   1.3835  386.637   3.8631  390.194   7.5852  382.946   7.8724  197.533   1.9107  195.690   2.0012 1.843369 2.766917 
1 1 1    5   11    9 o  105.693   0.9718  111.634   1.4558  113.095   3.0896  110.333   2.7529  106.346   1.4428  105.039   1.3023 1.306984 1.943638 
1 1 1    5   11   10 o  174.513   1.2833  304.548   3.1836  304.360   6.3672  304.737   6.3672  174.459   1.8154  174.567   1.8143 -0.1078033 2.566588 
1 1 1    5   11   11 o  157.850   1.1604  249.217   2.5990  247.728   5.3770  250.610   5.0304  157.394   1.6990  158.307   1.5809 -0.9127655 2.320737 
1 1 1    5   11   12 o   70.346   0.8230   49.539   0.8240   47.730   1.6834   51.275   1.6141   69.087   1.2078   71.606   1.1183 -2.519714 1.646018 
1 1 1    5   11   13 o  194.279   1.4803  377.443   4.0833  377.519   8.4269  377.371   7.9219  194.299   2.1566  194.260   2.0284 0.3823853E-01 2.960626 
1 1 1    5   11   14 o   71.322   0.9138   50.869   0.9249   50.859   1.9706   50.879   1.7428   71.315   1.3685   71.329   1.2114 -0.1388550E-01 1.827611 
1 1 1    5   11   15 f   69.122   0.9976   47.569   0.9545   46.363   1.6537   49.215   2.2577   68.090   1.2037   70.153   1.5911 -2.062943 1.995126 
1 1 1    5   11   16 f   27.206   1.0848   7.4075   0.4271   7.2981   0.9011   7.5060   0.8120   27.015   1.6193   27.397   1.4439 -0.3821774 2.169517 
1 1 1    5   11   17 o   91.167   0.9758   83.102   1.2670   83.844   2.5845   82.388   2.4855   91.566   1.4006   90.768   1.3590 0.7983475 1.951524 
1 1 1    5   11   18 o  159.893   1.4749  255.594   3.3559  260.849   6.8327  250.521   6.5950  161.508   2.1016  158.279   2.0698 3.229706 2.949720 
1 1 1    5   11   19 o   64.758   0.8066   41.936   0.7451   42.293   1.4953   41.580   1.4854   65.033   1.1396   64.483   1.1416 0.5504990 1.613106 
1 1 1    5   11   20 o  106.356   0.8934  113.115   1.3516  113.056   2.6836  113.175   2.7232  106.328   1.2545  106.383   1.2723 -0.5587006E-01 1.786758 
1 1 1    5   11   21 o   82.451   0.8058   68.005   0.9456   69.455   1.8716   66.524   1.9112   83.340   1.1154   81.562   1.1633 1.777489 1.611626 
1 1 1    5   11   22 o  118.307   1.0385  139.879   1.7446  137.713   3.3470  142.238   3.6441  117.351   1.4175  119.264   1.5181 -1.912567 2.076993 
1 1 1    5   11   23 o   46.465   0.9104   21.587   0.6064   21.993   1.2279   21.191   1.1982   46.897   1.2914   46.034   1.2835 0.8631134 1.820734 
1 1 1    5   11   24 o   89.427   0.9116   79.974   1.1608   79.843   2.3568   80.101   2.2875   89.355   1.3092   89.499   1.2689 -0.1439514 1.823219 
1 1 1    5   11   25 o  161.287   1.6583  260.140   3.8098  259.463   7.6645  260.810   7.5753  161.079   2.3618  161.496   2.3286 -0.4174957 3.316675 
1 1 1    5   11   26 o  144.411   1.2841  208.523   2.6387  211.377   5.3374  205.732   5.2186  145.388   1.8241  143.434   1.8078 1.954285 2.568160 
1 1 1    5   11   27 o  232.525   1.8811  540.678   6.2210  540.087   12.378  541.275   12.507  232.398   2.6480  232.653   2.6725 -0.2555084 3.762217 
1 1 1    5   11   28 o   61.588   1.4412   37.877   1.2690   37.065   2.3766   38.808   2.7232   60.881   1.9215   62.296   2.1486 -1.414902 2.882491 
1 1 1    5   11   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   11   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   11   31 o   83.370   0.9168   69.501   1.0892   71.050   2.1983   67.980   2.1587   84.291   1.2941   82.450   1.2989 1.841026 1.833503 
1 1 1    5   11   32 o   61.751   1.3316   38.089   1.1794   39.976   2.4459   36.332   2.2776   63.227   1.9055   60.276   1.8606 2.950615 2.663204 
1 1 1    5   11   33 o   89.601   1.0006   80.277   1.2762   80.081   2.4756   80.487   2.6340   89.488   1.3727   89.714   1.4562 -0.2265549 2.001187 
1 1 1    5   11   34 o  144.068   1.2739  207.551   2.6116  208.832   5.2582  206.287   5.1889  144.510   1.8080  143.627   1.7951 0.8832245 2.547828 
1 1 1    5   11   35 o   96.313   1.4356   92.717   1.9727   94.053   4.0996   91.478   3.8025   96.981   2.0911   95.644   1.9676 1.336594 2.871242 
1 1 1    5   11   36 o  121.570   1.2084  147.799   2.0916  148.288   4.1392  147.298   4.2283  121.774   1.6878  121.367   1.7296 0.4072647 2.416712 
1 1 1    5   11   37 o  137.762   1.1829  189.837   2.3156  191.621   4.5155  187.958   4.7532  138.427   1.6215  137.098   1.7227 1.329788 2.365768 
1 1 1    5   11   38 o   23.160   1.6873   5.3770   0.5793   5.9117   1.1586   4.8423   1.1586   24.314   2.2760   22.005   2.4915 2.308887 3.374560 
1 1 1    5   11   39 o  111.643   1.0344  124.642   1.6438  125.265   3.2876  124.018   3.2876  111.922   1.4592  111.363   1.4664 0.5587921 2.068720 
1 1 1    5   11   40 f   36.649   1.1144   13.447   0.5890   12.883   1.1982   13.992   1.1586   35.893   1.6320   37.406   1.5179 -1.513077 2.228761 
1 1 1    5   11   41 o   35.077   1.3441   12.307   0.6804   12.358   1.2774   12.249   1.4557   35.154   1.7722   34.999   2.0212 0.1552696 2.688111 
1 1 1    5   11   42 o  116.845   3.5113  136.384   5.9196  130.197   11.447  143.010   12.259  114.104   4.9105  119.587   5.0203 -5.483185 7.022508 
1 1 1    5   11   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   11   44 o  114.258   1.0972  130.547   1.7848  130.395   3.5451  130.702   3.5946  114.191   1.5418  114.325   1.5614 -0.1343307 2.194387 
1 1 1    5   11   45 o   42.176   1.0923   17.784   0.6633   18.151   1.3467   17.428   1.3071   42.604   1.5522   41.747   1.5372 0.8569832 2.184598 
1 1 1    5   11   46 o   89.378   1.0221   79.892   1.3021   80.952   2.5944   78.823   2.6142   89.973   1.4304   88.782   1.4603 1.191025 2.044120 
1 1 1    5   11   47 o  122.821   1.1455  150.855   2.0028  151.992   4.0006  149.714   4.0105  123.285   1.6120  122.358   1.6280 0.9271851 2.291018 
1 1 1    5   11   48 o   44.975   1.0154   20.229   0.6560   19.706   1.3071   20.755   1.3170   44.391   1.4486   45.558   1.4232 -1.166943 2.030771 
1 1 1    5   11   49 o   91.742   1.0580   84.166   1.3839   84.517   2.7628   83.814   2.7727   91.933   1.4905   91.550   1.5020 0.3831787 2.116025 
1 1 1    5   11   50 o   39.874   1.1485   15.883   0.6602   15.170   1.2774   16.646   1.3665   38.949   1.6067   40.799   1.6417 -1.850132 2.297073 
1 1 1    5   11   51 o   47.565   1.1924   22.660   0.8136   21.785   1.6834   23.479   1.5745   46.675   1.7698   48.455   1.5983 -1.780010 2.384705 
1 1 1    5   11   52 o   78.488   1.0341   61.599   1.1585   62.682   2.3370   60.533   2.2974   79.172   1.4624   77.803   1.4626 1.368889 2.068298 
1 1 1    5   11   53 o   88.068   1.2965   77.563   1.6313   77.873   3.2381   77.249   3.2876   88.245   1.8160   87.891   1.8508 0.3541870 2.592935 
1 1 1    5   11   54 o   33.847   1.5282   11.439   0.7537   10.932   1.4458   11.992   1.5745   33.064   2.1184   34.629   2.2033 -1.565235 3.056481 
1 1 1    5   11   55 f  149.046   1.5736  222.135   3.3352  221.863   6.4366  222.428   6.9218  148.951   2.1452  149.140   2.3028 -0.1893463 3.147164 
1 1 1    5   11   56 o   19.339   2.8715   3.6983   0.8562   2.8024   1.5448   4.8126   1.9211   16.740   4.1095   21.938   4.0117 -5.197254 5.742974 
1 1 1    5   11   57 o   35.670   1.6251   12.631   0.8281   11.982   1.4557   13.487   1.9211   34.615   2.0424   36.725   2.5285 -2.109859 3.250295 
1 1 1    5   11   58 o   44.189   1.4518   19.527   0.9283   19.735   1.8617   19.320   1.8518   44.425   2.0481   43.954   2.0583 0.4705925 2.903637 
1 1 1    5   11   59 o   25.080   2.2898   6.2167   0.8551   5.3572   1.5349   7.2981   1.9310   23.146   3.1071   27.015   3.3644 -3.869316 4.579673 
1 1 1    5   11   60 o   32.440   3.6253   10.515   1.7930   10.180   3.4757   10.873   3.7035   31.906   5.0476   32.974   5.2050 -1.068394 7.250551 
1 1 1    5   11   61 o  123.867   2.0702  153.443   3.6688  149.764   7.3179  157.141   7.3575  122.378   2.9542  125.356   2.9011 -2.977905 4.140475 
1 1 1    5   12    0 o  118.267   1.3446  139.872   3.1985  139.872   3.1985  139.872   3.1985  118.267   1.3446  118.267   1.3446 -0.000000 0.000000 
1 1 1    5   12    1 o   17.276   1.2440   2.9802   0.3189   2.7232   0.6139   3.2579   0.6635   16.502   1.7658   18.050   1.7528 -1.547626 2.487994 
1 1 1    5   12    2 o  115.677   1.0253  133.929   1.6699  132.425   3.6342  135.207   3.0896  115.076   1.5683  116.279   1.3210 -1.202728 2.050555 
1 1 1    5   12    3 o   64.406   0.8162   41.465   0.7497   40.590   1.4656   42.382   1.5349   63.710   1.1400   65.102   1.1683 -1.391438 1.632350 
1 1 1    5   12    4 o   57.998   0.7270   33.633   0.6015   33.223   1.1883   34.054   1.2180   57.639   1.0217   58.356   1.0344 -0.7171021 1.453957 
1 1 1    5   12    5 o  101.172   0.8463  102.352   1.2179  101.232   2.4162  103.490   2.4558  100.614   1.1936  101.730   1.1999 -1.115799 1.692520 
1 1 1    5   12    6 o   63.007   0.7033   39.704   0.6308   39.511   1.2972   39.887   1.2279   62.857   1.0235   63.156   0.9647 -0.2986107 1.406543 
1 1 1    5   12    7 o  104.787   0.9148  109.778   1.3635  108.312   2.6736  111.303   2.7826  104.073   1.2767  105.500   1.3106 -1.426956 1.829644 
1 1 1    5   12    8 o   80.021   0.7697   63.973   0.8736   65.197   1.8518   62.880   1.6537   80.745   1.1386   79.297   1.0360 1.447845 1.539385 
1 1 1    5   12    9 o  179.388   1.5759  321.753   4.0222  327.641   8.1497  316.015   7.9417  181.008   2.2374  177.768   2.2199 3.240295 3.151762 
1 1 1    5   12   10 o  175.031   1.3272  306.409   3.2951  307.638   6.3474  305.083   6.8525  175.396   1.8002  174.666   1.9507 0.7298126 2.654431 
1 1 1    5   12   11 o  196.291   1.4840  385.301   4.1417  385.956   8.2982  384.649   8.2685  196.458   2.1007  196.125   2.0968 0.3329468 2.968077 
1 1 1    5   12   12 o  116.043   1.0786  134.258   1.7663  139.832   3.8718  129.583   3.2480  118.251   1.6260  113.835   1.4178 4.416046 2.157287 
1 1 1    5   12   13 o   89.255   0.8290   79.677   1.0500   79.388   2.1983   79.942   2.0102   89.100   1.2252   89.410   1.1172 -0.3106461 1.658067 
1 1 1    5   12   14 o  223.482   2.0265  499.618   6.4301  503.884   12.398  495.021   13.358  224.474   2.7447  222.491   2.9820 1.982849 4.052909 
1 1 1    5   12   15 f  170.229   1.6086  289.472   3.8697  294.082   8.3675  285.506   7.1990  171.488   2.4226  168.969   2.1170 2.518814 3.217240 
1 1 1    5   12   16 o  118.225   1.0389  139.772   1.7478  139.931   3.5055  139.614   3.4856  118.292   1.4725  118.158   1.4659 0.1340103 2.077782 
1 1 1    5   12   17 o  142.486   1.1361  203.017   2.3022  204.108   4.6343  201.940   4.5749  142.867   1.6128  142.105   1.6007 0.7610016 2.272288 
1 1 1    5   12   18 o  147.383   1.3665  217.211   2.8664  216.417   5.6741  218.021   5.7929  147.111   1.9160  147.655   1.9488 -0.5442200 2.732919 
1 1 1    5   12   19 o   70.213   0.8700   49.299   0.8714   49.542   1.7428   49.057   1.7428   70.386   1.2273   70.040   1.2333 0.3455353 1.739945 
1 1 1    5   12   20 o  101.879   1.0611  104.021   1.5349  114.462   3.0796   93.647   3.0598  106.987   1.4297   96.771   1.5683 10.21547 2.122146 
1 1 1    5   12   21 o   63.359   0.9329   40.151   0.8436   40.382   1.6438   39.907   1.7329   63.547   1.2805   63.172   1.3570 0.3750954 1.865776 
1 1 1    5   12   22 o  102.912   0.9957  105.964   1.4580  109.273   2.8915  102.599   2.9410  104.534   1.3740  101.291   1.4415 3.242676 1.991448 
1 1 1    5   12   23 o  129.100   1.1454  166.667   2.1042  166.697   4.2184  166.638   4.1986  129.111   1.6234  129.088   1.6161 0.2301025E-01 2.290732 
1 1 1    5   12   24 o   78.973   1.4021   63.546   1.5344   53.503   3.3767   71.911   2.8123   73.146   2.2729   84.801   1.6423 -11.65498 2.804133 
1 1 1    5   12   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12   27 o   6.6754   9.8722  -1.4120   1.3317  -6.5554   3.4757   1.7824   2.1587   0.0000   18.643   13.351   6.5016 -13.35078 19.74449 
1 1 1    5   12   28 o  156.935   1.3283  246.273   2.9656  248.620   5.9811  243.965   5.8820  157.677   1.8853  156.194   1.8717 1.482819 2.656657 
1 1 1    5   12   29 o  100.516   1.0236  101.036   1.4655  101.490   2.9212  100.579   2.9410  100.742   1.4396  100.289   1.4557 0.4531708 2.047293 
1 1 1    5   12   30 o  161.491   1.3856  260.792   3.1836  259.819   6.3474  261.770   6.3871  161.189   1.9571  161.793   1.9619 -0.6039734 2.771153 
1 1 1    5   12   31 o  144.991   1.2969  210.181   2.6755  214.159   5.4364  206.327   5.2681  146.342   1.8458  143.641   1.8222 2.701126 2.593728 
1 1 1    5   12   32 o   18.583   2.0457   3.4676   0.5768   3.0499   1.1586   3.8817   1.1487   17.464   3.0506   19.702   2.7265 -2.238060 4.091427 
1 1 1    5   12   33 o   89.708   1.0340   80.450   1.3201   79.754   2.5449   81.200   2.7430   89.305   1.4137   90.111   1.5094 -0.8058090 2.067988 
1 1 1    5   12   34 o  127.710   1.2132  163.098   2.2057  163.261   4.3967  162.934   4.4264  127.774   1.7091  127.646   1.7222 0.1279373 2.426310 
1 1 1    5   12   35 o   35.995   1.9367   13.468   0.9739   9.4667   2.0795   16.993   1.8319   30.768   3.2117   41.222   2.1652 -10.45399 3.873380 
1 1 1    5   12   36 o  114.270   1.1228  130.551   1.8261  131.821   3.7332  129.335   3.5748  114.813   1.6144  113.726   1.5610 1.087563 2.245646 
1 1 1    5   12   37 o   0.0000   7.2102  -0.8570   0.5182  -0.1287   0.9803  -1.6735   1.0992   0.0000   9.9012   0.0000   10.484 0.000000 14.42049 
1 1 1    5   12   38 o   85.993   1.0216   73.955   1.2526   74.842   2.4954   73.060   2.5152   86.511   1.4304   85.475   1.4589 1.036377 2.043126 
1 1 1    5   12   39 o   0.0000   29.536   0.0000   0.0000  ?   ?   -4.4066   8.7240  ?   ?    0.0000   29.536      ?      ? 
1 1 1    5   12   40 o  145.374   5.5773  211.337   16.527  211.337   16.527  ?   ?   145.374   5.5773  ?   ?       ?      ? 
1 1 1    5   12   41 o   36.371   1.9123   14.319   0.9005   17.864   1.5349   9.2885   2.1785   42.266   1.7783   30.477   3.3860 11.78878 3.824557 
1 1 1    5   12   42 o   76.552   0.9812   58.595   1.0718   59.672   2.1686   57.543   2.1191   77.248   1.3912   75.857   1.3842 1.390564 1.962449 
1 1 1    5   12   43 o   39.824   1.0664   15.870   0.6114   15.359   1.2378   16.369   1.2081   39.190   1.5486   40.458   1.4664 -1.268131 2.132766 
1 1 1    5   12   44 o   62.637   0.9566   39.229   0.8564   40.065   1.7329   38.411   1.6933   63.297   1.3544   61.977   1.3513 1.320068 1.913248 
1 1 1    5   12   45 o   53.278   0.9929   28.379   0.7564   28.539   1.5745   28.232   1.4557   53.422   1.4539   53.134   1.3526 0.2880898 1.985747 
1 1 1    5   12   46 o   73.451   1.0336   53.950   1.0843   54.731   2.1785   53.176   2.1587   73.980   1.4580   72.922   1.4654 1.058311 2.067195 
1 1 1    5   12   47 o   44.316   0.9954   19.638   0.6337   20.052   1.2774   19.230   1.2576   44.780   1.4043   43.853   1.4112 0.9273148 1.990863 
1 1 1    5   12   48 o   65.792   0.9951   43.285   0.9358   43.986   1.8815   42.590   1.8617   66.322   1.4036   65.261   1.4111 1.061104 1.990245 
1 1 1    5   12   49 o   75.706   0.9988   57.313   1.0793   57.771   2.1686   56.860   2.1488   76.007   1.4135   75.405   1.4116 0.6016846 1.997640 
1 1 1    5   12   50 o  125.204   1.2095  156.760   2.1562  156.438   4.3075  157.082   4.3174  125.075   1.7103  125.332   1.7107 -0.2570419 2.419022 
1 1 1    5   12   51 o   25.715   1.7413   6.6131   0.6634   6.3871   1.3170   6.8426   1.3368   25.273   2.4836   26.158   2.4413 -0.8856754 3.482578 
1 1 1    5   12   52 o   54.734   1.9717   29.965   1.5646   29.083   3.1292   30.846   3.1292   53.929   2.8271   55.539   2.7490 -1.610172 3.943301 
1 1 1    5   12   53 o   45.487   1.1679   20.690   0.7649   20.815   1.5448   20.567   1.5151   45.623   1.6627   45.351   1.6407 0.2721214 2.335884 
1 1 1    5   12   54 o   63.987   1.2098   40.953   1.1090   41.679   2.1983   40.214   2.2379   64.559   1.6807   63.414   1.7407 1.145203 2.419626 
1 1 1    5   12   55 f   25.526   1.5518   6.5153   0.5841   6.4861   1.1487   6.5455   1.1883   25.468   2.1633   25.584   2.2255 -0.1163807 3.103663 
1 1 1    5   12   56 o   86.330   1.1456   74.547   1.4105   73.753   2.8816   75.308   2.7628   85.880   1.6616   86.780   1.5775 -0.9004288 2.291168 
1 1 1    5   12   57 o   27.907   1.5690   7.7875   0.6430   7.8130   1.3269   7.7635   1.2477   27.952   2.2806   27.863   2.1556 0.8870888E-01 3.138090 
1 1 1    5   12   58 f   56.729   1.5023   32.170   1.2274   33.074   2.5053   31.302   2.4063   57.510   2.1384   55.948   2.1107 1.562279 3.004600 
1 1 1    5   12   59 o   46.211   1.5702   21.352   1.0468   21.409   2.2082   21.300   1.9904   46.270   2.3277   46.152   2.1082 0.1178589 3.140488 
1 1 1    5   12   60 o   16.994   7.6066   3.5195   2.0820   5.2681   3.6639   1.2180   4.8225   22.952   6.9341   11.036   13.541 11.91601 15.21324 
1 1 1    5   13    0 o   48.475   0.9508   23.498   0.9308   23.498   0.9308   23.498   0.9308   48.475   0.9508   48.475   0.9508 -0.000000 0.000000 
1 1 1    5   13    1 f  147.333   1.2788  217.112   2.6448  216.635   5.8424  217.506   4.8324  147.185   1.9715  147.481   1.6293 -0.2957306 2.557634 
1 1 1    5   13    2 o   53.679   0.8827   28.899   0.6681   27.935   1.4656   29.707   1.2279   52.853   1.3687   54.504   1.1150 -1.651054 1.765403 
1 1 1    5   13    3 o  196.805   1.5036  387.253   4.1942  388.808   8.8032  385.837   8.0110  197.182   2.2198  196.427   2.0287 0.7547302 3.007163 
1 1 1    5   13    4 o  148.257   1.1718  219.780   2.4702  221.507   5.0106  218.100   4.8720  148.831   1.6739  147.682   1.6404 1.148819 2.343671 
1 1 1    5   13    5 o  137.895   1.7348  190.198   3.3487  189.730   7.5456  190.572   6.0207  137.742   2.7123  138.048   2.1637 -0.3051910 3.469623 
1 1 1    5   13    6 o  149.697   1.4261  224.303   3.0325  230.003   5.8919  218.259   6.2484  151.658   1.9302  147.736   2.0998 3.922653 2.852175 
1 1 1    5   13    7 o  143.987   1.0366  207.322   2.1216  207.356   4.2481  207.287   4.2382  143.999   1.4676  143.975   1.4644 0.2406311E-01 2.073238 
1 1 1    5   13    8 o  131.510   1.0259  172.946   1.9184  173.480   3.8718  172.421   3.8025  131.712   1.4617  131.309   1.4400 0.4028473 2.051894 
1 1 1    5   13    9 o   55.460   0.8868   30.722   0.7008   31.460   1.4854   30.064   1.3269   56.089   1.3088   54.830   1.1970 1.258785 1.773630 
1 1 1    5   13   10 o  125.421   1.0752  157.308   1.9186  156.408   3.8520  158.201   3.8223  125.063   1.5307  125.778   1.5104 -0.7145233 2.150411 
1 1 1    5   13   11 o   71.483   0.8018   51.082   0.8165   51.889   1.6735   50.314   1.5943   72.034   1.1524   70.932   1.1150 1.101303 1.603538 
1 1 1    5   13   12 o  143.023   1.3157  204.540   2.6783  206.237   5.4166  202.880   5.2978  143.610   1.8737  142.436   1.8477 1.173553 2.631477 
1 1 1    5   13   13 o   22.279   1.1312   4.9676   0.3688   5.1889   0.7328   4.7433   0.7427   22.779   1.5553   21.779   1.6431 1.000061 2.262465 
1 1 1    5   13   14 o  164.444   1.2399  270.115   2.8934  278.961   6.0504  262.008   5.5453  167.021   1.8015  161.867   1.7040 5.154633 2.479731 
1 1 1    5   13   15 o  147.304   1.1272  217.019   2.3568  217.982   4.5650  215.991   4.8720  147.642   1.5380  146.966   1.6483 0.6756134 2.254358 
1 1 1    5   13   16 o   20.918   1.1076   4.3826   0.3387   4.5353   0.6536   4.2184   0.7031   21.296   1.4828   20.539   1.6456 0.7574444 2.215151 
1 1 1    5   13   17 o  154.922   1.4391  240.010   3.1737  239.648   6.3474  240.371   6.3474  154.806   2.0367  155.039   2.0337 -0.2333069 2.878237 
1 1 1    5   13   18 o  115.406   1.0190  133.179   1.6734  134.168   3.3767  132.207   3.3173  115.831   1.4486  114.981   1.4336 0.8494720 2.038019 
1 1 1    5   13   19 o   26.346   4.0489   6.9353   1.6642   6.8426   3.1292   7.0406   3.5550   26.158   5.4197   26.534   6.0167 -0.3758564 8.097791 
1 1 1    5   13   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13   22 o   68.628   2.1055   46.899   2.0781   50.859   4.4858   43.481   3.8718   71.315   3.0786   65.940   2.8733 5.374840 4.211098 
1 1 1    5   13   23 o  163.814   1.4382  268.368   3.3440  268.781   6.4267  267.919   6.9713  163.945   1.9484  163.682   2.1158 0.2629547 2.876306 
1 1 1    5   13   24 o   46.027   1.0640   21.264   0.7002   22.974   1.3665   19.468   1.4358   47.931   1.4049   44.123   1.5982 3.808060 2.127905 
1 1 1    5   13   25 o  126.826   1.1302  160.788   2.0387  164.004   4.1788  157.725   3.9808  128.064   1.6213  125.589   1.5750 2.475090 2.260319 
1 1 1    5   13   26 o   92.268   1.0515   85.319   1.3770   88.973   2.6538   81.378   2.8618   94.326   1.3964   90.210   1.5725 4.115822 2.103014 
1 1 1    5   13   27 o  149.312   1.2680  222.945   2.6934  222.279   5.4067  223.606   5.3671  149.090   1.8023  149.535   1.7840 -0.4443512 2.535930 
1 1 1    5   13   28 o   81.461   1.3089   66.361   1.5250   67.039   3.0499   65.683   3.0499   81.878   1.8418   81.045   1.8603 0.8326874 2.617795 
1 1 1    5   13   29 o  182.666   1.4903  333.678   3.8718  336.088   7.7239  331.255   7.7635  183.327   2.0946  182.004   2.1204 1.322739 2.980542 
1 1 1    5   13   30 o  140.883   1.3037  198.489   2.6142  201.009   5.2285  195.969   5.2285  141.778   1.8321  139.989   1.8552 1.788834 2.607316 
1 1 1    5   13   31 o   27.485   1.3594   7.5346   0.5452   8.0011   1.1586   7.1198   1.0299   28.286   1.9787   26.683   1.8646 1.603283 2.718877 
1 1 1    5   13   32 f   99.084   1.0591   98.174   1.4952   99.064   3.0004   97.291   2.9806   99.531   1.4960   98.636   1.4995 0.8944702 2.118184 
1 1 1    5   13   33 o   38.803   1.2095   15.057   0.6783   15.151   1.3566   14.963   1.3566   38.924   1.7053   38.681   1.7155 0.2424393 2.418926 
1 1 1    5   13   34 o   43.124   1.1318   18.597   0.7030   18.567   1.3962   18.626   1.4160   43.089   1.5908   43.158   1.6105 -0.6888962E-01 2.263684 
1 1 1    5   13   35 o   90.888   1.1569   82.609   1.5001   82.893   2.9707   82.319   3.0301   91.046   1.6171   90.730   1.6548 0.3159637 2.313713 
1 1 1    5   13   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13   37 o  158.354   6.5194  250.759   21.072  250.759   21.072  ?   ?   158.354   6.5194  ?   ?       ?      ? 
1 1 1    5   13   38 o   30.848   1.6582   9.5186   0.7499   8.7735   1.4755   10.289   1.5250   29.620   2.3939   32.076   2.2950 -2.455698 3.316306 
1 1 1    5   13   39 o   60.529   0.9327   36.641   0.8070   36.985   1.6042   36.292   1.6240   60.816   1.3049   60.243   1.3331 0.5725861 1.865463 
1 1 1    5   13   40 o   40.037   1.2529   15.709   0.6998   14.032   1.1784   18.161   1.7230   37.459   1.5412   42.616   1.9758 -5.156815 2.505789 
1 1 1    5   13   41 o   45.351   1.1007   20.568   0.7178   20.647   1.4160   20.488   1.4557   45.438   1.5324   45.264   1.5804 0.1746788 2.201302 
1 1 1    5   13   42 o   46.747   1.0687   21.852   0.7179   22.251   1.4458   21.459   1.4259   47.171   1.5084   46.323   1.5144 0.8473206 2.137392 
1 1 1    5   13   43 o   37.305   1.1391   13.912   0.6136   14.160   1.2576   13.675   1.1982   37.630   1.6355   36.980   1.5860 0.6503372 2.278212 
1 1 1    5   13   44 o   47.509   1.0735   22.570   0.7327   22.934   1.4755   22.211   1.4557   47.889   1.5165   47.129   1.5198 0.7607765 2.146995 
1 1 1    5   13   45 o   38.055   1.2020   14.486   0.6605   14.616   1.2873   14.349   1.3566   38.231   1.6481   37.880   1.7503 0.3512878 2.404091 
1 1 1    5   13   46 o   87.417   1.0602   76.417   1.3220   76.397   2.6439   76.437   2.6439   87.405   1.4996   87.428   1.4992 -0.2265930E-01 2.120477 
1 1 1    5   13   47 o   53.492   1.0074   28.579   0.7712   27.370   1.4854   29.885   1.6042   52.317   1.4008   54.668   1.4480 -2.351009 2.014738 
1 1 1    5   13   48 o   19.050   2.1052   3.6290   0.6115   3.5748   1.2180   3.6837   1.2279   18.907   2.9853   19.193   2.9692 -0.2858963 4.210472 
1 1 1    5   13   49 o   34.739   1.4767   12.039   0.7455   12.873   1.5745   11.289   1.4160   35.879   2.1309   33.599   2.0450 2.280418 2.953446 
1 1 1    5   13   50 o   51.636   1.0069   26.669   0.7451   25.687   1.4854   27.657   1.4953   50.682   1.4448   52.590   1.4029 -1.908134 2.013830 
1 1 1    5   13   51 o   78.202   1.0950   61.152   1.2229   62.445   2.4657   59.880   2.4261   79.022   1.5450   77.382   1.5520 1.639809 2.189966 
1 1 1    5   13   52 o   33.267   1.4547   11.064   0.7053   11.477   1.4358   10.665   1.3863   33.878   2.0567   32.657   2.0577 1.220413 2.909373 
1 1 1    5   13   53 o   33.954   1.2216   11.521   0.6011   11.893   1.2378   11.170   1.1685   34.486   1.7502   33.421   1.7046 1.064499 2.443172 
1 1 1    5   13   54 o   0.0000   6.7857  -1.3754   0.4551  -1.3665   0.8219  -1.3863   1.0199   0.0000   9.0659   0.0000   10.099 0.000000 13.57147 
1 1 1    5   13   55 o   36.241   1.4338   13.139   0.7550   12.834   1.5250   13.438   1.4953   35.824   2.0687   36.657   1.9857 -0.8333817 2.867515 
1 1 1    5   13   56 o   3.3377   10.576   0.3582   0.8198   0.0000   4.1788   0.4456   1.0199   0.0000   20.442   6.6754   5.4306 -6.675389 21.15120 
1 1 1    5   13   57 o   18.014   2.8782   3.2237   0.8102   3.5748   1.7824   2.9311   1.4854   18.907   4.2386   17.120   3.8949 1.786568 5.756374 
1 1 1    5   13   58 o   37.262   3.2407   13.740   1.5481   13.447   2.3172   14.329   4.6640   36.671   3.0339   37.853   5.7274 -1.182587 6.481308 
1 1 1    5   14    0 o  109.647   1.7160  120.225   3.7926  120.225   3.7926  120.225   3.7926  109.647   1.7160  109.647   1.7160 -0.000000 0.000000 
1 1 1    5   14    1 f   91.836   0.9887   84.320   1.2885   83.982   2.4459   84.695   2.7232   91.642   1.3249   92.030   1.4678 -0.3881760 1.977319 
1 1 1    5   14    2 o   61.822   0.6802   38.228   0.5991   39.402   1.1982   37.055   1.1982   62.771   0.9473   60.873   0.9763 1.898094 1.360360 
1 1 1    5   14    3 o   27.395   1.0347   7.5121   0.4104   7.6744   0.7922   7.3377   0.8516   27.703   1.3947   27.088   1.5288 0.6144867 2.069387 
1 1 1    5   14    4 o   41.410   1.0150   17.162   0.6037   17.587   1.1784   16.715   1.2378   41.936   1.3822   40.884   1.4868 1.052166 2.029994 
1 1 1    5   14    5 o   58.190   0.8931   33.853   0.7419   34.124   1.5349   33.599   1.4358   58.415   1.2993   57.965   1.2256 0.4509621 1.786139 
1 1 1    5   14    6 o   12.901   2.6333   1.6825   0.5439   1.4259   1.1289   1.9211   1.0497   11.941   4.0425   13.860   3.3755 -1.918955 5.266501 
1 1 1    5   14    7 o  168.255   1.3316  283.011   3.1762  284.952   6.6742  281.248   6.0603  168.805   1.9655  167.704   1.7972 1.100571 2.663261 
1 1 1    5   14    8 o   79.050   0.8703   62.490   0.9801   62.405   1.9904   62.573   1.9310   78.997   1.2499   79.103   1.2113 -0.1064835 1.740519 
1 1 1    5   14    9 o   97.766   1.0599   95.607   1.4738   94.865   3.0499   96.301   2.8519   97.399   1.5533   98.133   1.4425 -0.7343292 2.119790 
1 1 1    5   14   10 o  115.214   1.1268  132.376   1.8106  135.841   4.1392  129.682   3.2183  116.551   1.7624  113.878   1.4044 2.672974 2.253502 
1 1 1    5   14   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   16 f   0.0000   7.5129  -6.5917   0.5351  -6.2286   0.8714  -7.1693   1.3863   0.0000   9.3349   0.0000   11.774 0.000000 15.02581 
1 1 1    5   14   17 o   89.618   0.9924   80.313   1.2674   80.269   2.5152   80.358   2.5548   89.593   1.3929   89.643   1.4139 -0.4972839E-01 1.984703 
1 1 1    5   14   18 o   56.322   0.9491   31.722   0.7650   31.589   1.5250   31.856   1.5349   56.204   1.3407   56.441   1.3437 -0.2373505 1.898137 
1 1 1    5   14   19 o  133.020   1.2063  176.978   2.2807  178.085   4.4363  175.807   4.6937  133.448   1.6519  132.592   1.7583 0.8560944 2.412601 
1 1 1    5   14   20 o   97.086   1.0150   94.220   1.4021   93.043   2.7133   95.479   2.9014   96.459   1.3963   97.713   1.4735 -1.254555 2.030037 
1 1 1    5   14   21 f   88.346   0.9035   78.051   1.1347   78.051   2.3568   78.051   2.1884   88.346   1.3239   88.346   1.2300 0.000000 1.807098 
1 1 1    5   14   22 o   91.639   0.9314   83.984   1.2155   82.150   2.4261   85.824   2.4360   90.637   1.3286   92.641   1.3055 -2.004494 1.862707 
1 1 1    5   14   23 o   91.173   0.9416   83.126   1.2229   83.715   2.4459   82.537   2.4459   91.496   1.3270   90.850   1.3363 0.6462402 1.883239 
1 1 1    5   14   24 o   86.694   0.9391   74.816   1.1538   81.002   2.5053   69.535   2.1389   90.001   1.3812   83.387   1.2728 6.613472 1.878248 
1 1 1    5   14   25 o   91.944   1.0066   84.875   1.3098   90.399   2.5152   78.873   2.7331   95.078   1.3136   88.810   1.5256 6.268135 2.013229 
1 1 1    5   14   26 o   26.484   1.5980   7.0036   0.6229   7.7140   1.2972   6.3474   1.1982   27.774   2.2446   25.194   2.2752 2.579912 3.196045 
1 1 1    5   14   27 o  167.682   1.4268  281.169   3.4039  282.496   6.8327  279.852   6.7831  168.076   2.0205  167.288   2.0153 0.7883759 2.853684 
1 1 1    5   14   28 o   75.308   1.0587   56.710   1.1387   55.978   2.2577   57.454   2.2974   74.819   1.4939   75.798   1.5006 -0.9796143 2.117428 
1 1 1    5   14   29 o   76.587   0.9427   58.659   1.0298   59.127   2.0498   58.187   2.0696   76.894   1.3215   76.280   1.3447 0.6141586 1.885388 
1 1 1    5   14   30 o   57.394   1.0739   32.817   0.8801   35.916   1.8815   30.093   1.6537   59.930   1.5497   54.857   1.4871 5.072521 2.147791 
1 1 1    5   14   31 o  118.183   1.1416  139.662   1.9207  140.584   3.8916  138.762   3.7926  118.568   1.6299  117.798   1.5990 0.7708511 2.283246 
1 1 1    5   14   32 o   10.449   9.9098   2.4650   1.0594  -2.4954   3.8223   4.3670   1.4656   0.0000   19.551   20.897   3.2533 -20.89727 19.81961 
1 1 1    5   14   33 o  152.787   7.0942  233.439   22.181  233.439   22.181  ?   ?   152.787   7.0942  ?   ?       ?      ? 
1 1 1    5   14   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   35 o   93.591   1.1165   87.528   1.4883   89.755   3.0896   85.458   2.8717   94.739   1.6168   92.443   1.5404 2.295967 2.233091 
1 1 1    5   14   36 o   81.698   1.0323   66.731   1.2021   67.307   2.4756   66.188   2.3370   82.041   1.4951   81.356   1.4238 0.6848221 2.064623 
1 1 1    5   14   37 o   73.586   0.9764   54.169   1.0240   54.760   1.9904   53.542   2.1092   74.000   1.3328   73.173   1.4273 0.8275909 1.952888 
1 1 1    5   14   38 o   87.671   1.1834   77.301   1.4588   81.586   2.7034   72.278   3.1688   90.325   1.4843   85.016   1.8436 5.308655 2.366863 
1 1 1    5   14   39 o   22.437   1.6256   5.0474   0.5368   4.8720   1.1586   5.1988   1.0001   22.073   2.4846   22.801   2.0968 -0.7282257 3.251157 
1 1 1    5   14   40 o   24.931   1.6895   6.2187   0.6239   6.4960   1.2477   5.9414   1.2477   25.487   2.3403   24.375   2.4375 1.112133 3.379093 
1 1 1    5   14   41 o  101.779   1.1399  103.590   1.6537  104.956   3.3173  102.232   3.2975  102.448   1.6064  101.110   1.6177 1.337784 2.279822 
1 1 1    5   14   42 o   13.483   2.9938   1.9286   0.6238   1.0100   1.2378   2.8618   1.2576   10.050   4.9427   16.917   3.3795 -6.866739 5.987590 
1 1 1    5   14   43 o   26.429   1.5333   6.9821   0.5964   6.7930   1.1685   7.1792   1.2180   26.063   2.1527   26.794   2.1839 -0.7306309 3.066511 
1 1 1    5   14   44 o   85.048   1.0205   72.335   1.2377   72.654   2.4558   72.010   2.4954   85.237   1.4286   84.859   1.4578 0.3784103 2.041096 
1 1 1    5   14   45 o   20.525   2.0779   4.2139   0.6461   4.0996   1.2972   4.3274   1.2873   20.247   2.9836   20.802   2.8930 -0.5548286 4.155859 
1 1 1    5   14   46 o   26.641   1.4123   7.1515   0.5468   6.1692   1.1190   8.0903   1.0695   24.838   2.1587   28.443   1.8216 -3.605520 2.824633 
1 1 1    5   14   47 o   9.6958   3.8155   0.9553   0.6608   1.2378   1.3467   0.6833   1.2972   11.126   4.9508   8.2660   5.8070 2.859658 7.630954 
1 1 1    5   14   48 o   28.702   1.4786   8.2438   0.6209   8.0606   1.2774   8.4170   1.2081   28.391   2.1670   29.012   2.0123 -0.6210213 2.957186 
1 1 1    5   14   49 o   91.763   1.1217   84.204   1.4677   84.141   2.8915   84.269   2.9806   91.728   1.5628   91.798   1.6094 -0.7014465E-01 2.243301 
1 1 1    5   14   50 o   3.3066   5.5467   0.1153   0.5614   0.0693   1.1586   0.1584   1.0893   2.6328   8.4482   3.9804   7.1896 -1.347624 11.09341 
1 1 1    5   14   51 o   81.485   1.0601   66.384   1.2324   65.554   2.4162   67.247   2.5152   80.965   1.4786   82.004   1.5195 -1.039032 2.120184 
1 1 1    5   14   52 o   58.741   1.1986   34.504   1.0099   34.421   2.0003   34.589   2.0399   58.669   1.6806   58.812   1.7094 -0.1432877 2.397205 
1 1 1    5   14   53 o   0.0000   13.860  -0.5662   1.8267  -0.9110   4.6937  -0.3466   2.9905   0.0000   21.665   0.0000   17.293 0.000000 27.72051 
1 1 1    5   14   54 o   53.442   1.5698   28.564   1.2104   29.994   2.4459   27.162   2.3964   54.767   2.1892   52.117   2.2504 2.649670 3.139621 
1 1 1    5   14   55 o   61.805   1.5260   38.199   1.3557   38.184   2.7826   38.213   2.6439   61.793   2.2119   61.817   2.1028 -0.2403259E-01 3.051933 
1 1 1    5   14   56 o   46.944   3.3330   22.161   2.2970   23.538   4.3075   20.587   4.9215   48.516   4.2529   45.373   5.1330 3.142982 6.665967 
1 1 1    5   15    0 o  125.368   1.5270  157.171   3.8520  157.171   3.8520  157.171   3.8520  125.368   1.5270  125.368   1.5270 -0.000000 0.000000 
1 1 1    5   15    1 o   45.888   0.8622   21.058   0.5668   21.023   1.1487   21.092   1.1190   45.851   1.2360   45.926   1.2025 -0.7552719E-01 1.724414 
1 1 1    5   15    2 o   0.0000   7.3125  -3.1486   0.5244  -2.9311   0.9209  -3.4361   1.2180   0.0000   9.5965   0.0000   11.036 0.000000 14.62504 
1 1 1    5   15    3 o  113.011   1.1122  127.824   1.7854  130.533   3.4559  124.929   3.6936  114.251   1.5025  111.771   1.6403 2.479729 2.224436 
1 1 1    5   15    4 o  180.796   1.6634  326.826   4.2784  329.334   8.7438  324.423   8.3774  181.476   2.3933  180.117   2.3107 1.358322 3.326768 
1 1 1    5   15    5 o  101.464   1.4704  102.948   2.1313  103.143   4.3075  102.757   4.2184  101.560   2.0990  101.369   2.0598 0.1903152 2.940849 
1 1 1    5   15    6 o   51.283   1.2822   26.288   0.9450   24.152   1.8418   28.539   1.9409   49.145   1.8395   53.422   1.7867 -4.277004 2.564354 
1 1 1    5   15    7 o  114.855   1.2284  131.889   2.0092  130.533   3.9313  133.306   4.1095  114.251   1.7077  115.458   1.7661 -1.207039 2.456708 
1 1 1    5   15    8 o  119.412   1.3188  142.497   2.2366  144.545   4.7234  140.654   4.2481  120.227   1.9486  118.598   1.7777 1.629501 2.637634 
1 1 1    5   15    9 o  195.701   1.5601  382.969   4.3419  386.313   8.7537  379.678   8.6151  196.548   2.2144  194.853   2.1983 1.695099 3.120236 
1 1 1    5   15   10 o   87.097   1.0366   75.982   1.2840   79.298   2.5053   72.495   2.6340   89.050   1.3958   85.144   1.5330 3.905396 2.073220 
1 1 1    5   15   11 o  105.118   1.1864  110.379   1.7735  113.402   3.7233  107.629   3.3866  106.491   1.7341  103.744   1.6196 2.746017 2.372749 
1 1 1    5   15   12 o   67.838   0.9152   46.001   0.8853   45.403   1.7131   46.640   1.8319   67.381   1.2594   68.294   1.3283 -0.9123306 1.830460 
1 1 1    5   15   13 o  130.670   1.2006  170.747   2.2330  170.579   4.4759  170.915   4.4561  130.606   1.7024  130.735   1.6933 -0.1288300 2.401128 
1 1 1    5   15   14 o  172.406   1.5437  297.238   3.7876  296.389   7.5555  298.092   7.5951  172.160   2.1805  172.653   2.1857 -0.4939575 3.087395 
1 1 1    5   15   15 o   17.634   1.5187   3.1143   0.4010   2.8717   0.8021   3.3569   0.8021   16.946   2.2211   18.322   2.0718 -1.375803 3.037318 
1 1 1    5   15   16 o   99.236   0.9812   98.453   1.3859   93.459   2.7232  103.629   2.8222   96.674   1.3983  101.798   1.3769 -5.124023 1.962397 
1 1 1    5   15   17 o   87.849   0.8708   77.176   1.0889   77.110   2.2181   77.239   2.1389   87.812   1.2540   87.886   1.2086 -0.7326508E-01 1.741627 
1 1 1    5   15   18 o  177.417   1.7300  314.475   4.3439  319.263   9.3281  310.302   8.1299  178.679   2.5915  176.154   2.2927 2.525604 3.460088 
1 1 1    5   15   19 o   97.740   1.2244   95.490   1.7008   96.340   3.5946   94.726   3.2282   98.153   1.8143   97.327   1.6445 0.8257065 2.448725 
1 1 1    5   15   20 o  158.422   1.3674  250.973   3.0818  250.630   6.0999  251.323   6.2286  158.313   1.9149  158.532   1.9524 -0.2187653 2.734787 
1 1 1    5   15   21 o   95.463   1.1909   91.023   1.6169   93.469   3.4163   88.825   3.0697   96.679   1.7510   94.247   1.6147 2.432472 2.381870 
1 1 1    5   15   22 o   42.174   1.2166   17.791   0.7402   17.329   1.4854   18.250   1.4755   41.628   1.7474   42.720   1.6933 -1.091808 2.433261 
1 1 1    5   15   23 o   83.758   1.0606   70.153   1.2674   70.218   2.5548   70.089   2.5152   83.796   1.5108   83.719   1.4889 0.7684326E-01 2.121189 
1 1 1    5   15   24 o  120.112   1.2601  144.268   2.1562  143.961   4.3174  144.575   4.3075  119.984   1.7859  120.239   1.7781 -0.2555695 2.520120 
1 1 1    5   15   25 o  102.086   1.0912  104.038   1.5731  106.471   3.4361  101.985   2.9014  103.185   1.6518  100.988   1.4264 2.197060 2.182486 
1 1 1    5   15   26 o  130.151   1.1976  169.284   2.2146  172.431   4.6145  166.380   4.2580  131.313   1.7455  128.988   1.6401 2.324371 2.395134 
1 1 1    5   15   27 o   82.872   1.1050   68.635   1.3052   67.406   2.5152   69.960   2.7133   82.101   1.5178   83.642   1.6065 -1.541435 2.210078 
1 1 1    5   15   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15   31 o   28.048   1.9757   7.8709   0.8208   7.7734   1.7032   7.9615   1.5844   27.881   2.9033   28.216   2.6803 -0.3353939 3.951331 
1 1 1    5   15   32 f   41.449   1.2694   17.183   0.7598   17.052   1.5448   17.309   1.4953   41.294   1.8299   41.605   1.7598 -0.3105774 2.538779 
1 1 1    5   15   33 o  123.490   1.1899  152.514   2.0917  153.933   4.1491  151.071   4.2184  124.070   1.6610  122.911   1.7042 1.158714 2.379755 
1 1 1    5   15   34 o   77.421   1.0131   59.962   1.1189   58.493   2.2577   61.405   2.2181   76.481   1.4620   78.361   1.4028 -1.880173 2.026165 
1 1 1    5   15   35 o   37.306   1.3141   13.918   0.7105   13.754   1.4259   14.081   1.4160   37.087   1.8750   37.525   1.8416 -0.4379730 2.628174 
1 1 1    5   15   36 o   66.233   1.0457   43.864   0.9898   43.709   1.9409   44.026   2.0201   66.113   1.4519   66.352   1.5052 -0.2392120 2.091310 
1 1 1    5   15   37 o   78.667   1.0616   61.886   1.1875   61.910   2.2577   61.860   2.5053   78.683   1.4219   78.651   1.5769 0.3146362E-01 2.123251 
1 1 1    5   15   38 o   60.426   1.0533   36.518   0.9110   35.906   1.8319   37.124   1.8121   59.922   1.5096   60.930   1.4694 -1.007847 2.106635 
1 1 1    5   15   39 o   40.688   1.2770   16.573   0.7499   15.883   1.5250   17.240   1.4755   39.854   1.8694   41.521   1.7403 -1.667130 2.554029 
1 1 1    5   15   40 o   81.228   1.1056   65.965   1.2821   67.554   2.6043   64.425   2.5251   82.191   1.5693   80.265   1.5579 1.926155 2.211273 
1 1 1    5   15   41 o   37.430   1.4076   14.003   0.7643   14.309   1.5745   13.715   1.4854   37.827   2.0268   37.034   1.9539 0.7936668 2.815276 
1 1 1    5   15   42 o   27.923   1.5521   7.8048   0.6362   7.3674   1.2774   8.2388   1.2675   27.143   2.2591   28.703   2.1290 -1.560375 3.104216 
1 1 1    5   15   43 o   55.704   1.0972   31.029   0.8763   31.054   1.7626   31.004   1.7428   55.726   1.5597   55.682   1.5436 0.4444122E-01 2.194379 
1 1 1    5   15   44 o   21.210   1.7641   4.5024   0.5594   4.1491   1.1091   4.8621   1.1289   20.369   2.5614   22.050   2.4263 -1.680767 3.528099 
1 1 1    5   15   45 o   32.816   1.5236   10.767   0.7301   10.873   1.4854   10.665   1.4358   32.974   2.1802   32.657   2.1290 0.3168488 3.047291 
1 1 1    5   15   46 o   11.095   2.8670   1.2600   0.5214   0.9605   1.0893   1.5349   1.0001   9.8007   4.5164   12.389   3.5327 -2.588319 5.733969 
1 1 1    5   15   47 o   64.869   1.1127   42.088   1.0310   42.283   1.9904   41.877   2.1389   65.026   1.5129   64.713   1.6320 0.3129425 2.225384 
1 1 1    5   15   48 o   26.744   1.6122   7.1944   0.6296   6.5752   1.3269   7.7536   1.1982   25.642   2.4686   27.845   2.0743 -2.203110 3.224337 
1 1 1    5   15   49 o   46.091   1.2966   21.252   0.8613   21.597   1.6933   20.894   1.7527   46.473   1.7875   45.710   1.8786 0.7626915 2.593108 
1 1 1    5   15   50 o   23.800   1.6838   5.6648   0.5921   5.6543   1.2576   5.6741   1.1190   23.779   2.5117   23.820   2.2432 -0.4160690E-01 3.367576 
1 1 1    5   15   51 o   30.269   2.2057   9.3938   0.9605   7.3773   2.0696   11.140   1.7923   27.161   3.5746   33.377   2.5849 -6.215776 4.411311 
1 1 1    5   15   52 o   19.019   2.8718   3.6647   0.8410   3.1391   1.7923   4.1293   1.5844   17.717   4.4894   20.321   3.5826 -2.603287 5.743653 
1 1 1    5   15   53 o   25.139   2.5556   6.3371   0.9679   6.0405   2.0399   6.6049   1.8418   24.577   3.8486   25.700   3.3633 -1.122646 5.111121 
1 1 1    5   16    0 o   36.644   2.0505   13.428   1.5448   13.428   1.5448   13.428   1.5448   36.644   2.0505   36.644   2.0505 -0.000000 0.000000 
1 1 1    5   16    1 o   60.350   1.6534   36.419   1.4378   36.550   2.9311   36.292   2.8222   60.456   2.3774   60.243   2.2985 0.2133064 3.306825 
1 1 1    5   16    2 o   47.977   1.6071   22.958   1.1119   24.201   2.3766   21.865   2.0894   49.195   2.3589   46.759   2.1832 2.435493 3.214185 
1 1 1    5   16    3 o   44.235   1.2005   19.500   0.7591   18.696   1.3962   20.458   1.6636   43.239   1.5855   45.231   1.8031 -1.992355 2.401021 
1 1 1    5   16    4 o   23.833   1.8537   5.5495   0.6293   4.9710   1.0398   6.4366   1.5943   22.296   2.2211   25.370   2.9684 -3.074627 3.707357 
1 1 1    5   16    5 o  122.745   1.3134  150.548   2.2946  146.427   4.4363  154.963   4.7532  121.007   1.8194  124.484   1.8947 -3.477058 2.626814 
1 1 1    5   16    6 o  138.262   1.1755  191.152   2.3115  191.968   4.7036  190.364   4.5452  138.553   1.6872  137.972   1.6374 0.5801239 2.351093 
1 1 1    5   16    7 o  117.933   1.0092  139.070   1.6929  140.070   3.4361  138.099   3.3371  118.351   1.4429  117.516   1.4114 0.8354645 2.018390 
1 1 1    5   16    8 o  141.383   1.0695  199.834   2.1455  201.445   4.4660  198.345   4.1293  141.931   1.5647  140.835   1.4585 1.096115 2.138989 
1 1 1    5   16    9 o   84.380   1.0202   71.177   1.2274   72.743   2.5053   69.673   2.4063   85.290   1.4563   83.471   1.4292 1.819000 2.040403 
1 1 1    5   16   10 o   27.102   1.3241   7.4372   0.5160   8.4269   0.9803   6.3375   1.0893   29.029   1.6421   25.174   2.0777 3.854734 2.648260 
1 1 1    5   16   11 o  121.960   1.1465  148.658   1.9728  147.665   3.6540  149.823   4.2877  121.517   1.4943  122.402   1.7391 -0.8850174 2.292930 
1 1 1    5   16   12 o  101.198   1.3436  102.411   1.9409  101.945   3.8817  102.876   3.8817  100.968   1.9043  101.428   1.8958 -0.4599075 2.687110 
1 1 1    5   16   13 o   84.391   1.2753   71.216   1.5352   71.268   3.1886   71.169   2.9608   84.420   1.8679   84.361   1.7370 0.5867004E-01 2.550666 
1 1 1    5   16   14 o   52.642   1.1486   27.747   0.8651   26.954   1.8022   28.479   1.6636   51.918   1.7076   53.366   1.5366 -1.448441 2.297142 
1 1 1    5   16   15 o   71.257   0.9275   50.755   0.9424   51.621   1.9409   49.938   1.8319   71.848   1.3382   70.667   1.2845 1.181213 1.854939 
1 1 1    5   16   16 o   22.565   2.0099   5.0323   0.6741   5.8721   1.5250   4.3670   1.2081   24.232   2.9651   20.897   2.7143 3.335196 4.019866 
1 1 1    5   16   17 o   40.633   0.9837   16.488   0.5716   16.864   1.2279   16.161   1.0695   41.066   1.4688   40.200   1.3089 0.8651505 1.967336 
1 1 1    5   16   18 o  113.117   1.2088  127.881   1.9463  130.732   4.0204  125.206   3.7728  114.338   1.7448  111.896   1.6734 2.442398 2.417527 
1 1 1    5   16   19 f  111.746   1.1139  124.878   1.7725  123.542   3.5550  126.206   3.5352  111.150   1.5878  112.341   1.5625 -1.191879 2.227719 
1 1 1    5   16   20 o   21.240   1.8180   4.5036   0.5782   4.7928   1.2081   4.2382   1.1091   21.892   2.6043   20.587   2.5373 1.305422 3.635921 
1 1 1    5   16   21 o   26.343   1.4270   6.9320   0.5512   7.1792   1.1487   6.7039   1.0596   26.794   2.0640   25.892   1.9711 0.9021664 2.854015 
1 1 1    5   16   22 o   51.621   4.6179   0.0000   0.0000  ?   ?    26.647   4.9809  ?   ?    51.621   4.6179      ?      ? 
1 1 1    5   16   23 o   82.084   4.4376   64.479   5.0994   85.755   13.279   51.215   8.2784   92.604   6.9119   71.565   5.5673 21.03908 8.875204 
1 1 1    5   16   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16   25 o   0.0000   15.953   0.0000   0.0000  ?   ?   -4.3075   2.5449  ?   ?    0.0000   15.953      ?      ? 
1 1 1    5   16   26 o  103.628   0.9750  107.386   1.4383  107.609   2.8816  107.164   2.8717  103.735   1.3797  103.520   1.3779 0.2150040 1.949921 
1 1 1    5   16   27 o  103.336   1.0715  106.780   1.5768  111.145   3.1886  102.510   3.1193  105.425   1.5016  101.247   1.5289 4.178062 2.142923 
1 1 1    5   16   28 o   55.794   0.9884   31.108   0.7891   32.193   1.6240   30.083   1.5349   56.739   1.4135   54.848   1.3818 1.890198 1.976703 
1 1 1    5   16   29 o   7.8978   4.2112   0.7436   0.5802   0.2674   1.2972   1.1289   1.0497   5.1707   7.3376   10.625   4.1350 -5.454114 8.422486 
1 1 1    5   16   30 o   56.606   1.0232   32.028   0.8281   32.460   1.7230   31.628   1.5943   56.974   1.4926   56.239   1.4000 0.7347221 2.046396 
1 1 1    5   16   31 o   88.935   1.0657   79.092   1.3515   79.447   2.7331   78.744   2.6736   89.133   1.5202   88.738   1.4939 0.3952713 2.131363 
1 1 1    5   16   32 o   52.253   1.1123   27.305   0.8343   26.845   1.6636   27.766   1.6735   51.813   1.5813   52.694   1.5647 -0.8812141 2.224588 
1 1 1    5   16   33 o   49.581   1.1055   24.582   0.7870   24.528   1.5448   24.637   1.6042   49.526   1.5357   49.636   1.5905 -0.1098480 2.210914 
1 1 1    5   16   34 o   66.824   1.1109   44.657   1.0619   44.442   2.1488   44.868   2.0993   66.665   1.5926   66.983   1.5491 -0.3186035 2.221773 
1 1 1    5   16   35 o   32.596   1.2301   10.628   0.5813   10.526   1.1982   10.724   1.1289   32.444   1.7968   32.748   1.6805 -0.3037910 2.460162 
1 1 1    5   16   36 o   18.842   2.5375   3.5420   0.7383   4.0204   1.5547   3.1094   1.4061   20.051   3.5607   17.633   3.6163 2.417511 5.075065 
1 1 1    5   16   37 o   16.868   2.4826   2.8459   0.6535   2.9905   1.3170   2.7034   1.2972   17.293   3.4615   16.442   3.5595 0.8512516 4.965104 
1 1 1    5   16   38 o   14.558   2.8061   2.1670   0.6406   2.5449   1.1982   1.7329   1.3764   15.953   3.3943   13.164   4.4693 2.788754 5.612147 
1 1 1    5   16   39 o   42.441   1.2207   18.002   0.7471   18.617   1.5349   17.418   1.4557   43.147   1.7434   41.735   1.7089 1.411594 2.441311 
1 1 1    5   16   40 o   38.706   1.3161   14.980   0.7376   14.784   1.4557   15.180   1.4953   38.450   1.8485   38.962   1.8738 -0.5116730 2.632112 
1 1 1    5   16   41 o   19.787   2.3971   3.9308   0.7247   4.2283   1.4061   3.6144   1.4953   20.563   3.1741   19.012   3.5930 1.551378 4.794246 
1 1 1    5   16   42 o   83.027   1.0886   68.941   1.2896   68.535   2.6142   69.337   2.5449   82.786   1.5641   83.269   1.5144 -0.4830322 2.177119 
1 1 1    5   16   43 o   28.611   1.9264   8.2453   0.8095   6.9812   1.6339   9.4865   1.6042   26.422   2.9295   30.800   2.5025 -4.378218 3.852888 
1 1 1    5   16   44 o   17.813   2.1883   3.1830   0.5965   3.6342   1.2081   2.7430   1.1784   19.064   2.9416   16.562   3.2405 2.501629 4.376540 
1 1 1    5   16   45 o   62.778   1.1754   39.419   1.0571   38.501   2.1191   40.332   2.1092   62.049   1.6847   63.508   1.6394 -1.459057 2.350767 
1 1 1    5   16   46 o   62.834   1.2041   39.480   1.0842   38.263   2.1488   40.719   2.1884   61.857   1.7132   63.811   1.6923 -1.954189 2.408120 
1 1 1    5   16   47 o   44.169   1.2348   19.545   0.7844   18.498   1.6042   20.547   1.5349   43.009   1.8262   45.329   1.6625 -2.320396 2.469606 
1 1 1    5   16   48 o   8.4891   5.4592   0.7849   0.9150   0.3862   1.8914   1.1586   1.7725   6.2144   8.8771   10.764   6.3567 -4.549292 10.91840 
1 1 1    5   16   49 o   37.846   1.7615   14.384   0.9640   13.546   2.0597   15.121   1.8121   36.806   2.6991   38.886   2.2642 -2.080135 3.523021 
1 1 1    5   16   50 o   60.152   1.5918   36.344   1.3599   34.470   2.9608   37.936   2.5152   58.711   2.4696   61.592   2.0091 -2.880909 3.183560 
1 1 1    5   16   51 o   36.318   12.300   0.0000   0.0000  ?   ?    13.190   10.447  ?   ?    36.318   12.300      ?      ? 
1 1 1    5   17    0 o   26.534   2.4780   7.0406   1.3764   7.0406   1.3764   7.0406   1.3764   26.534   2.4780   26.534   2.4780 -0.000000 0.000000 
1 1 1    5   17    1 o   61.607   0.7830   37.956   0.6882   37.372   1.3764   38.540   1.3764   61.132   1.1156   62.081   1.0989 -0.9483452 1.565905 
1 1 1    5   17    2 o   36.265   1.0545   13.131   0.5512   12.309   1.0596   14.022   1.1487   35.084   1.4789   37.446   1.5036 -2.361961 2.109001 
1 1 1    5   17    3 o   43.298   1.1054   18.712   0.6839   18.270   1.2675   19.230   1.4854   42.743   1.4578   43.853   1.6621 -1.109211 2.210841 
1 1 1    5   17    4 o   39.544   1.0640   15.609   0.6053   16.577   1.2675   14.725   1.1586   40.714   1.5279   38.373   1.4810 2.341396 2.127917 
1 1 1    5   17    5 o   76.161   1.0789   57.991   1.1731   60.811   2.3865   55.265   2.3073   77.981   1.5154   74.341   1.5359 3.640549 2.157706 
1 1 1    5   17    6 o  113.880   1.3988  129.631   2.2715  133.663   4.6442  125.770   4.4462  115.613   1.9914  112.147   1.9651 3.465149 2.797699 
1 1 1    5   17    7 f   64.743   0.9367   41.916   0.8664   42.026   1.7428   41.808   1.7230   64.827   1.3305   64.659   1.3189 0.1682358 1.873487 
1 1 1    5   17    8 o   72.703   1.3245   52.868   1.3787   53.552   2.7232   52.166   2.7925   73.179   1.8375   72.226   1.9080 0.9534225 2.648930 
1 1 1    5   17    9 f  140.569   2.1924  197.502   4.3954  195.335   8.4170  199.870   9.1993  139.762   2.9794  141.375   3.2169 -1.613190 4.384702 
1 1 1    5   17   10 o   85.986   1.5500   74.072   1.9006   71.218   3.9610   76.704   3.6540   84.391   2.3150   87.581   2.0618 -3.190018 3.100070 
1 1 1    5   17   11 o   11.936   2.9575   1.4354   0.5813   1.0992   1.1289   1.7923   1.1982   10.484   4.4425   13.388   3.9053 -2.903696 5.915018 
1 1 1    5   17   12 o  106.973   1.8783  114.437   2.8766  116.086   5.7533  112.788   5.7533  107.743   2.6376  106.202   2.6750 1.541290 3.756668 
1 1 1    5   17   13 o   51.002   2.4752   25.599   1.7855   23.370   3.0301   28.796   4.3472   48.342   3.0386   53.662   3.9082 -5.319893 4.950419 
1 1 1    5   17   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17   19 o   33.699   2.0062   11.580   0.9534   10.021   2.1983   12.774   1.6834   31.656   3.3002   35.741   2.2822 -4.084543 4.012398 
1 1 1    5   17   20 o   89.271   1.1675   79.653   1.4794   80.348   3.1589   79.041   2.7826   89.637   1.7450   88.905   1.5514 0.7321091 2.334943 
1 1 1    5   17   21 o  100.375   1.2499  100.737   1.7896   99.143   3.5352  102.371   3.6243   99.571   1.7597  101.179   1.7755 -1.608070 2.499724 
1 1 1    5   17   22 o   76.103   1.0772   57.906   1.1705   58.593   2.3865   57.246   2.2974   76.546   1.5433   75.661   1.5033 0.8848038 2.154429 
1 1 1    5   17   23 o  100.127   1.0878  100.243   1.5519   99.291   3.0598  101.222   3.1490   99.645   1.5237  100.609   1.5530 -0.9642639 2.175641 
1 1 1    5   17   24 o   83.056   1.0943   68.988   1.2972   69.852   2.5845   68.119   2.6043   83.577   1.5321   82.534   1.5629 1.043228 2.188661 
1 1 1    5   17   25 o   55.498   1.1532   30.790   0.9181   29.915   1.8022   31.698   1.8716   54.695   1.6234   56.301   1.6383 -1.605865 2.306408 
1 1 1    5   17   26 f   57.550   0.9856   33.093   0.8112   34.460   1.6735   31.807   1.5745   58.703   1.4085   56.397   1.3790 2.305679 1.971191 
1 1 1    5   17   27 o   46.894   0.9686   22.008   0.6510   21.152   1.3170   22.845   1.2873   45.991   1.4102   47.796   1.3282 -1.805485 1.937224 
1 1 1    5   17   28 o   42.287   1.3379   17.901   0.8167   17.200   1.6636   18.577   1.6042   41.473   1.9593   43.101   1.8224 -1.627483 2.675874 
1 1 1    5   17   29 o   12.804   3.5037   1.6455   0.7550   1.4755   1.5250   1.8121   1.4953   12.147   5.1749   13.462   4.7247 -1.314731 7.007305 
1 1 1    5   17   30 o  102.636   1.1188  105.341   1.6364  104.787   3.2678  105.896   3.2777  102.366   1.5839  102.906   1.5804 -0.5402985 2.237511 
1 1 1    5   17   31 o   43.609   1.2435   19.017   0.7822   19.032   1.5844   19.003   1.5448   43.626   1.7796   43.592   1.7372 0.3406143E-01 2.486937 
1 1 1    5   17   32 o   7.0716   4.5413   0.6063   0.4337  -0.2278   0.6932   2.0003   1.1586   0.0000   8.3257   14.143   3.6301 -14.14315 9.082628 
1 1 1    5   17   33 f   53.282   1.0662   28.395   0.8141   28.153   1.6636   28.628   1.5943   53.059   1.5452   53.505   1.4697 -0.4460373 2.132496 
1 1 1    5   17   34 o   38.706   1.4538   14.978   0.8167   15.230   1.6636   14.735   1.6042   39.026   2.0762   38.386   2.0356 0.6395950 2.907614 
1 1 1    5   17   35 o   48.730   1.0895   23.744   0.7620   23.825   1.5646   23.667   1.4854   48.811   1.5772   48.648   1.5034 0.1625710 2.178941 
1 1 1    5   17   36 o   38.658   1.3650   14.932   0.7643   14.259   1.4854   15.646   1.5745   37.762   1.9180   39.555   1.9426 -1.793068 2.729911 
1 1 1    5   17   37 f   18.894   2.4163   3.5840   0.7005   4.1194   1.4160   3.0598   1.3863   20.296   3.2312   17.492   3.5936 2.803898 4.832644 
1 1 1    5   17   38 o   39.873   1.4445   15.916   0.8343   14.963   1.6735   16.864   1.6636   38.681   2.1059   41.066   1.9779 -2.384117 2.889087 
1 1 1    5   17   39 o   34.258   1.7371   11.739   0.8714   12.140   1.7428   11.338   1.7428   34.843   2.4171   33.672   2.4954 1.170681 3.474156 
1 1 1    5   17   40 o   56.612   1.0951   32.048   0.8887   31.816   1.7725   32.282   1.7824   56.406   1.5499   56.817   1.5475 -0.4110565 2.190211 
1 1 1    5   17   41 o   56.795   1.2564   32.256   1.0248   32.143   2.0300   32.371   2.0696   56.695   1.7629   56.895   1.7906 -0.2005043 2.512758 
1 1 1    5   17   42 o   31.890   1.7491   10.168   0.8192   10.259   1.6636   10.081   1.6141   32.029   2.4995   31.750   2.4475 0.2794666 3.498249 
1 1 1    5   17   43 o   41.490   1.5018   17.249   0.8994   16.567   1.8815   17.874   1.7230   40.702   2.2491   42.277   1.9909 -1.575226 3.003674 
1 1 1    5   17   44 o   32.236   2.2576   10.382   1.0755   10.566   2.2875   10.219   2.0300   32.505   3.3464   31.968   3.0314 0.5375652 4.515215 
1 1 1    5   17   45 o   96.258   1.4467   92.653   1.9903   93.350   4.0006   91.964   3.9610   96.618   2.0486   95.898   2.0434 0.7201233 2.893498 
1 1 1    5   17   46 o   20.232   3.2400   4.0287   1.0149   4.7730   2.3568   3.4658   1.7824   21.847   4.8545   18.617   4.2923 3.230331 6.479963 
1 1 1    5   17   47 o   48.266   1.5838   23.202   1.0998   24.825   2.3865   21.815   2.0399   49.825   2.3399   46.707   2.1349 3.118492 3.167521 
1 1 1    5   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18    1 o   41.150   3.0849   16.933   2.6340   16.933   2.6340  ?   ?    41.150   3.0849  ?   ?       ?      ? 
1 1 1    5   18    2 o   19.073   3.1600   3.6568   0.9289   3.7827   1.6537   3.4955   2.1191   19.449   3.8669   18.696   4.9989 0.7528267 6.319970 
1 1 1    5   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18    4 o   3.7234   8.4232  -0.7650   0.9280   0.5545   1.5349  -2.7826   2.3469   7.4467   7.0081   0.0000   15.319 7.446708 16.84637 
1 1 1    5   18    5 o   0.0000   8.0074  -2.7936   0.6056  -2.7331   0.9803  -2.8915   1.5844   0.0000   9.9012   0.0000   12.587 0.000000 16.01475 
1 1 1    5   18    6 o   23.695   2.3994   5.6029   0.8597   6.2088   1.8022   5.0502   1.6438   24.917   3.3863   22.473   3.4001 2.444771 4.798732 
1 1 1    5   18    7 o   35.274   2.0188   12.432   1.0199   12.517   2.3667   12.368   1.7923   35.379   3.2000   35.168   2.4620 0.2105484 4.037560 
1 1 1    5   18    8 o   98.107   1.1637   96.121   1.6113   97.786   3.5352   94.726   2.9608   98.887   1.7716   97.327   1.5094 1.559433 2.327390 
1 1 1    5   18    9 o   43.429   1.8185   18.972   1.0721   18.349   2.7133   19.379   1.7725   42.836   3.0579   44.022   1.9692 -1.185677 3.637097 
1 1 1    5   18   10 o   37.200   2.4194   13.851   1.3030   13.735   2.9608   13.943   2.3271   37.060   3.7998   37.340   2.9959 -0.2795029 4.838782 
1 1 1    5   18   11 o   65.223   1.3099   42.539   1.2254   42.214   2.4360   42.868   2.4657   64.972   1.8483   65.473   1.8567 -0.5010223 2.619840 
1 1 1    5   18   12 o   29.844   2.7612   8.8991   1.2349   9.0310   2.6439   8.7834   2.3172   30.052   4.1170   29.637   3.6807 0.4147530 5.522426 
1 1 1    5   18   13 o   80.497   1.5279   64.796   1.7626   63.801   3.5055   65.801   3.5451   79.876   2.1650   81.118   2.1565 -1.242462 3.055723 
1 1 1    5   18   14 o   28.533   1.4510   8.2045   0.5759   8.4864   0.9803   7.8031   1.3962   29.131   1.6366   27.934   2.3964 1.197338 2.901939 
1 1 1    5   18   15 o   38.320   1.0558   14.713   0.5809   14.101   1.2081   15.279   1.1190   37.551   1.5755   39.089   1.4060 -1.537556 2.111690 
1 1 1    5   18   16 f   38.247   1.7493   14.522   0.9429   15.309   2.2677   13.962   1.6141   39.127   2.7978   37.366   2.1008 1.760586 3.498694 
1 1 1    5   18   17 o   4.8654   6.7059   0.2369   0.9103   0.2674   1.8716   0.2080   1.7725   5.1707   9.4543   4.5602   9.5128 0.6105757 13.41183 
1 1 1    5   18   18 o   18.234   1.9374   3.3215   0.5366   3.1490   1.0398   3.5055   1.1091   17.745   2.7210   18.723   2.7586 -0.9775295 3.874766 
1 1 1    5   18   19 o   53.942   1.1021   28.785   0.8240   31.153   1.9904   27.113   1.4061   55.815   1.7554   52.070   1.3332 3.744907 2.204281 
1 1 1    5   18   20 o   90.526   1.0510   81.946   1.3566   81.101   2.6935   82.804   2.7331   90.056   1.4832   90.997   1.4895 -0.9407272 2.102069 
1 1 1    5   18   21 o   20.390   2.7163   4.1693   0.8540   4.6937   1.7230   3.6540   1.6933   21.665   3.6663   19.115   4.0088 2.549635 5.432518 
1 1 1    5   18   22 o   76.604   1.2300   58.691   1.3453   58.394   2.7826   58.969   2.6043   76.416   1.7995   76.791   1.6774 -0.3748779 2.460044 
1 1 1    5   18   23 o   60.874   1.0231   37.052   0.8911   35.926   1.7626   38.203   1.8022   59.938   1.4528   61.809   1.4411 -1.870724 2.046294 
1 1 1    5   18   24 o   56.144   0.8819   31.511   0.7077   30.896   1.3863   32.153   1.4458   55.584   1.2334   56.704   1.2608 -1.119991 1.763771 
1 1 1    5   18   25 o   30.724   1.3588   9.4092   0.6070   10.477   1.2873   8.4567   1.1487   32.368   1.9310   29.080   1.9121 3.287472 2.717526 
1 1 1    5   18   26 o   46.859   0.9922   21.972   0.6639   21.716   1.4061   22.201   1.2576   46.600   1.4851   47.118   1.3161 -0.5177422 1.984347 
1 1 1    5   18   27 o   61.351   0.8617   37.639   0.7551   37.738   1.5151   37.540   1.5052   61.431   1.2210   61.270   1.2162 0.1614075 1.723393 
1 1 1    5   18   28 o   82.435   0.8894   67.953   1.0446   68.158   2.1092   67.752   2.0696   82.558   1.2677   82.312   1.2477 0.2462463 1.778710 
1 1 1    5   18   29 o   55.056   1.2209   30.312   0.9655   30.262   1.9409   30.361   1.9211   55.011   1.7367   55.101   1.7165 -0.8992767E-01 2.441803 
1 1 1    5   18   30 o   61.115   0.9942   37.357   0.8688   37.728   1.7131   36.976   1.7626   61.423   1.3790   60.808   1.4325 0.6157036 1.988399 
1 1 1    5   18   31 o   70.876   1.1551   50.223   1.1701   49.819   2.2776   50.651   2.4063   70.583   1.5954   71.169   1.6709 -0.5867996 2.310230 
1 1 1    5   18   32 o   65.907   1.2010   43.416   1.1328   42.590   2.1983   44.293   2.3370   65.261   1.6631   66.553   1.7331 -1.292130 2.401995 
1 1 1    5   18   33 o   33.963   1.4168   11.531   0.7004   11.259   1.3764   11.814   1.4259   33.554   1.9919   34.371   2.0153 -0.8163872 2.833560 
1 1 1    5   18   34 o   37.384   1.3915   13.969   0.7547   14.576   1.5448   13.388   1.4755   38.179   1.9721   36.590   1.9635 1.589287 2.782947 
1 1 1    5   18   35 o   27.122   1.8708   7.3493   0.7514   7.1495   1.4458   7.5654   1.5646   26.739   2.5791   27.505   2.7106 -0.7667255 3.741525 
1 1 1    5   18   36 f   53.458   1.2562   28.577   0.9655   28.271   1.9211   28.885   1.9409   53.171   1.7768   53.745   1.7763 -0.5742378 2.512415 
1 1 1    5   18   37 o   41.912   1.3478   17.557   0.8165   16.547   1.5943   18.617   1.6735   40.678   1.9146   43.147   1.8976 -2.468964 2.695643 
1 1 1    5   18   38 o   30.501   1.8293   9.3334   0.8185   9.9222   1.5844   8.7042   1.6933   31.500   2.4218   29.503   2.7423 1.996634 3.658609 
1 1 1    5   18   39 o   22.646   2.3342   5.1271   0.8018   5.2582   1.6339   5.0007   1.5745   22.931   3.3220   22.362   3.2799 0.5684376 4.668353 
1 1 1    5   18   40 o   31.605   2.0431   9.9473   0.9332   10.318   2.1587   9.6647   1.6438   32.122   3.2007   31.088   2.5400 1.033945 4.086103 
1 1 1    5   18   41 o   16.704   3.6777   2.7659   0.9963   3.3074   2.1983   2.3172   1.8220   18.186   5.2780   15.222   5.1228 2.964039 7.355329 
1 1 1    5   18   42 o   12.476   4.4956   1.6096   0.9618   2.4558   2.0498   0.8615   1.8121   15.671   5.5554   9.2818   7.0695 6.389229 8.991161 
1 1 1    5   18   43 o   49.203   1.4830   24.138   1.0423   25.023   2.3073   23.409   1.9013   50.023   2.2553   48.383   1.9264 1.640228 2.966101 
1 1 1    5   18   44 o   20.514   3.6698   4.2045   1.1834   4.2481   2.6340   4.1689   2.1488   20.611   5.6229   20.418   4.7172 0.1930828 7.339540 
1 1 1    5   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   19    1 o   57.833   1.2029   33.463   0.9976   32.351   2.0102   34.559   1.9805   56.878   1.7405   58.787   1.6610 -1.909157 2.405850 
1 1 1    5   19    2 f   25.290   2.6795   6.3977   1.0298   6.2385   2.0696   6.5554   2.0498   24.977   3.8468   25.604   3.7311 -0.6264801 5.359002 
1 1 1    5   19    3 o   10.853   3.8856   1.3032   0.6745   1.6834   1.1487   0.7625   1.6339   12.975   3.8542   8.7320   6.7482 4.242585 7.771299 
1 1 1    5   19    4 o   42.645   1.6383   18.181   0.9517   18.161   1.5745   18.211   2.4063   42.616   1.8089   42.674   2.7319 -0.5805206E-01 3.276535 
1 1 1    5   19    5 o   91.188   1.1059   83.136   1.4376   82.269   2.8123   84.042   2.9410   90.702   1.5373   91.674   1.5903 -0.9719086 2.211807 
1 1 1    5   19    6 o   88.116   1.2337   77.642   1.5513   77.754   3.1787   77.536   3.0301   88.178   1.7844   88.054   1.7041 0.1236191 2.467378 
1 1 1    5   19    7 o   47.938   1.1525   22.944   0.7924   23.825   1.6735   22.152   1.5052   48.811   1.6852   47.066   1.5727 1.745480 2.305063 
1 1 1    5   19    8 o   85.646   1.6432   73.343   2.0103   73.535   4.2283   73.169   3.8322   85.753   2.4310   85.539   2.2115 0.2138977 3.286360 
1 1 1    5   19    9 o   13.857   3.4116   1.9075   0.7642   2.0102   1.8022   1.8319   1.3269   14.178   5.3473   13.535   4.2383 0.6431742 6.823252 
1 1 1    5   19   10 o   20.430   2.5303   4.1718   0.7929   4.2184   1.6636   4.1293   1.5151   20.539   3.7141   20.321   3.4372 0.2181168 5.060513 
1 1 1    5   19   11 o   42.603   1.1847   18.146   0.7275   17.923   1.4259   18.379   1.4854   42.336   1.6519   42.871   1.6987 -0.5345955 2.369449 
1 1 1    5   19   12 o   71.199   1.3135   50.641   1.3279   51.364   2.8915   50.027   2.4558   71.669   1.9897   70.730   1.7152 0.9387970 2.626937 
1 1 1    5   19   13 o   28.912   1.5316   8.3655   0.6485   9.1597   1.3170   7.5951   1.2774   30.265   2.1028   27.559   2.2275 2.705748 3.063260 
1 1 1    5   19   14 o   40.927   1.5107   16.757   0.8791   16.686   1.9904   16.814   1.5745   40.848   2.3677   41.005   1.8769 -0.1572723 3.021392 
1 1 1    5   19   15 o   26.822   1.6673   7.1970   0.6471   7.2189   1.1586   7.1693   1.4656   26.868   2.0759   26.776   2.6096 0.9229851E-01 3.334533 
1 1 1    5   19   16 o   47.518   1.0954   22.553   0.7450   23.083   1.5844   22.082   1.4061   48.044   1.6215   46.992   1.4731 1.052380 2.190717 
1 1 1    5   19   17 o   14.711   3.6223   2.0746   0.8520   3.1292   2.1389   1.3764   1.4160   17.689   5.2629   11.732   4.9786 5.957279 7.244568 
1 1 1    5   19   18 o   92.637   1.3160   85.762   1.7360   86.973   3.6540   84.666   3.3074   93.259   1.9389   92.014   1.7800 1.245323 2.632063 
1 1 1    5   19   19 o   24.418   3.1756   5.9996   1.1713   5.6642   2.6340   6.2682   2.1092   23.800   5.0071   25.036   3.9074 -1.236889 6.351268 
1 1 1    5   19   20 o   38.408   1.9560   14.862   1.0564   14.091   2.4954   15.428   1.8319   37.538   3.1884   39.278   2.2666 -1.740280 3.911967 
1 1 1    5   19   21 f   44.126   0.8769   19.480   0.5544   19.062   1.1289   19.884   1.0893   43.660   1.2742   44.592   1.2051 -0.9313126 1.753810 
1 1 1    5   19   22 o   46.585   1.0362   21.706   0.6932   21.062   1.3863   22.350   1.3863   45.894   1.4863   47.276   1.4442 -1.381691 2.072376 
1 1 1    5   19   23 o   24.787   1.6341   6.1544   0.5921   6.0306   1.2972   6.2583   1.0893   24.557   2.5127   25.017   2.0898 -0.4594269 3.268137 
1 1 1    5   19   24 o   33.128   1.4003   10.872   0.6647   11.972   1.5250   10.021   1.1784   34.601   2.1376   31.656   1.8095 2.944258 2.800681 
1 1 1    5   19   25 o   49.418   1.0882   24.414   0.7721   23.875   1.5151   24.974   1.5745   48.862   1.5265   49.974   1.5512 -1.112118 2.176366 
1 1 1    5   19   26 o   45.148   1.3015   20.394   0.8448   20.181   1.7725   20.587   1.6141   44.923   1.9313   45.373   1.7451 -0.4496269 2.602977 
1 1 1    5   19   27 o   9.8256   3.7969   0.9663   0.6688   0.9506   1.4160   0.9803   1.2675   9.7500   5.6340   9.9012   5.0916 -0.1511717 7.593824 
1 1 1    5   19   28 o   25.681   1.5368   6.5948   0.5818   6.6445   1.1685   6.5455   1.1586   25.777   2.1748   25.584   2.1721 0.1927986 3.073680 
1 1 1    5   19   29 o   24.154   1.8978   6.0025   0.6483   4.9314   1.5052   6.8129   1.1388   22.207   3.1636   26.101   2.0972 -3.894697 3.795626 
1 1 1    5   19   30 o   14.030   3.3161   2.0089   0.7544   1.5349   1.5547   2.4558   1.4656   12.389   5.1881   15.671   4.1314 -3.281982 6.632137 
1 1 1    5   19   31 o   63.008   1.1119   39.717   1.0026   38.530   2.0201   40.887   1.9904   62.073   1.6064   63.943   1.5379 -1.870220 2.223877 
1 1 1    5   19   32 o   26.298   1.7873   6.9043   0.6910   7.0703   1.5052   6.7633   1.2774   26.590   2.6939   26.006   2.3498 0.5836391 3.574688 
1 1 1    5   19   33 o   55.777   1.2034   31.130   0.9628   30.183   1.9508   32.054   1.9013   54.939   1.7476   56.616   1.6549 -1.677696 2.406828 
1 1 1    5   19   34 f   35.961   1.5874   12.938   0.8318   12.200   1.6537   13.685   1.6735   34.928   2.2921   36.993   2.1967 -2.065250 3.174751 
1 1 1    5   19   35 o   45.923   1.3041   21.082   0.8636   20.567   1.6933   21.617   1.7626   45.351   1.8300   46.494   1.8584 -1.142853 2.608148 
1 1 1    5   19   36 o   41.586   1.5558   17.287   0.9354   17.438   1.9805   17.151   1.7725   41.759   2.3076   41.414   2.0874 0.3452682 3.111621 
1 1 1    5   19   37 o   2.9012   8.6189  -0.3278   1.0038  -1.0794   2.1389   0.3367   1.8914   0.0000   14.625   5.8024   9.1242 -5.802428 17.23783 
1 1 1    5   19   38 o   48.622   1.5436   23.589   1.0778   24.390   2.3370   22.904   2.0003   49.386   2.3119   47.858   2.0461 1.527451 3.087282 
1 1 1    5   19   39 o   22.158   2.6375   4.9022   0.8940   5.0997   1.8815   4.7234   1.7032   22.583   3.8394   21.733   3.6174 0.8491077 5.275032 
1 1 1    5   19   40 o   41.838   2.6184   17.405   1.5801   16.745   2.7727   18.280   3.6738   40.921   3.2582   42.755   4.0998 -1.834316 5.236768 
1 1 1    5   20    0 o   19.852   2.7522   3.9412   1.1685   3.9412   1.1685   3.9412   1.1685   19.852   2.7522   19.852   2.7522 -0.000000 0.000000 
1 1 1    5   20    1 o   94.530   1.3111   89.311   1.7691   86.111   3.4559   92.667   3.6243   92.796   1.8438   96.264   1.8644 -3.467361 2.622147 
1 1 1    5   20    2 o   58.301   1.4224   33.986   1.1858   33.936   2.2280   34.044   2.5350   58.254   1.8819   58.348   2.1333 -0.9341812E-01 2.844792 
1 1 1    5   20    3 o   29.086   3.4522   8.6000   1.5021   9.6846   2.7727   7.3179   3.2777   31.120   4.1748   27.052   5.4993 4.068438 6.904400 
1 1 1    5   20    4 o   19.958   3.8363   3.9136   1.0202   3.7926   1.4854   4.1788   3.2579   19.475   3.4992   20.442   6.8282 -0.9674969 7.672575 
1 1 1    5   20    5 o   10.553   3.8656   1.1276   0.7202   1.3368   1.4160   0.9110   1.4656   11.562   5.0297   9.5447   5.8714 2.017370 7.731163 
1 1 1    5   20    6 o   15.295   2.6406   2.4191   0.6192   3.0103   1.1685   1.7527   1.3170   17.350   3.0918   13.239   4.2816 4.111251 5.281278 
1 1 1    5   20    7 o   29.359   1.6681   8.5968   0.7185   7.7140   1.3665   9.5756   1.5151   27.774   2.3598   30.945   2.3582 -3.170465 3.336145 
1 1 1    5   20    8 o   38.675   1.6308   14.947   0.9011   15.052   2.0399   14.864   1.6141   38.796   2.5455   38.553   2.0394 0.2432404 3.261672 
1 1 1    5   20    9 o   54.373   1.2974   29.639   0.9983   28.836   2.2082   30.301   1.8220   53.699   2.0182   55.047   1.6308 -1.347691 2.594758 
1 1 1    5   20   10 o   28.224   1.1492   7.9884   0.4702   7.4070   0.9605   8.5458   0.9209   27.216   1.7109   29.233   1.5348 -2.017357 2.298450 
1 1 1    5   20   11 o   44.121   1.1339   19.465   0.7203   19.131   1.4259   19.805   1.4557   43.740   1.6008   44.503   1.6065 -0.7630882 2.267855 
1 1 1    5   20   12 o   23.131   1.9812   5.3614   0.6857   5.7434   1.3566   4.9710   1.3863   23.965   2.6805   22.296   2.9180 1.669624 3.962304 
1 1 1    5   20   13 o   36.651   1.7476   13.145   0.8979   15.190   2.2478   11.784   1.4953   38.975   2.7843   34.328   2.1129 4.647091 3.495215 
1 1 1    5   20   14 o   31.776   2.4685   9.9348   1.1534   8.2091   2.0399   12.180   2.6538   28.652   3.3625   34.900   3.6149 -6.248280 4.936996 
1 1 1    5   20   15 o   16.508   3.4925   2.9723   0.8559   1.7329   1.9508   3.9412   1.5250   13.164   6.0289   19.852   3.5274 -6.688301 6.985006 
1 1 1    5   20   16 o   54.974   1.1799   30.136   0.9173   29.390   1.6537   31.064   2.0597   54.213   1.5043   55.735   1.8181 -1.522095 2.359768 
1 1 1    5   20   17 o   15.580   2.3427   2.4335   0.5693   2.7232   1.1487   2.1488   1.1289   16.502   3.1750   14.659   3.4455 1.843143 4.685334 
1 1 1    5   20   18 o   28.165   1.4870   7.9368   0.6139   8.3081   1.2279   7.5654   1.2279   28.824   2.0566   27.505   2.1482 1.318464 2.973985 
1 1 1    5   20   19 o   24.517   2.3097   6.0109   0.8539   6.0009   1.7329   6.0207   1.6834   24.497   3.3130   24.537   3.2192 -0.4039001E-01 4.619436 
1 1 1    5   20   20 o   34.244   1.4275   11.778   0.6905   11.368   1.5943   12.091   1.2180   33.716   2.2867   34.772   1.7094 -1.055470 2.855011 
1 1 1    5   20   21 o   47.946   1.0763   23.013   0.7395   22.330   1.5250   23.657   1.4358   47.255   1.5869   48.638   1.4543 -1.383755 2.152517 
1 1 1    5   20   22 o   56.692   0.9983   32.163   0.8095   30.618   1.6240   33.698   1.6141   55.334   1.4485   58.050   1.3740 -2.716129 1.996502 
1 1 1    5   20   23 o   48.168   1.3262   23.200   0.9207   23.092   1.8121   23.310   1.8716   48.055   1.8499   48.281   1.9008 -0.2261429 2.652376 
1 1 1    5   20   24 o   28.577   1.7696   8.1772   0.7451   7.5357   1.4854   8.8230   1.4953   27.451   2.5838   29.704   2.4185 -2.252321 3.539134 
1 1 1    5   20   25 o   30.719   1.7000   9.4365   0.7674   9.3677   1.5250   9.5063   1.5448   30.607   2.3974   30.832   2.4109 -0.2256451 3.399937 
1 1 1    5   20   26 o   17.368   2.8464   2.9933   0.7679   3.2381   1.7527   2.8024   1.3665   17.995   4.3454   16.740   3.6776 1.254372 5.692770 
1 1 1    5   20   27 o   38.989   1.3125   14.931   0.7237   17.458   1.7230   13.101   1.2477   41.783   2.0134   36.195   1.6844 5.587559 2.625037 
1 1 1    5   20   28 o   36.253   1.2446   13.129   0.6522   13.517   1.3665   12.774   1.2477   36.765   1.8137   35.741   1.7048 1.024300 2.489179 
1 1 1    5   20   29 o   14.948   2.6640   2.3565   0.5927   3.7134   1.2477   1.1289   1.1289   19.270   3.0033   10.625   4.4010 8.645341 5.328088 
1 1 1    5   20   30 o   13.362   3.7391   1.8186   0.8341   2.2478   1.6438   1.3764   1.6933   14.993   4.7344   11.732   5.7885 3.260665 7.478103 
1 1 1    5   20   31 o   50.797   1.4568   25.780   1.0634   26.251   2.2577   25.360   2.0102   51.236   2.1578   50.359   1.9578 0.8772240 2.913641 
1 1 1    5   20   32 o   75.666   1.3368   57.254   1.4482   55.958   2.8816   58.563   2.9113   74.805   1.9019   76.526   1.8791 -1.720947 2.673603 
1 1 1    5   20   33 o   31.563   2.5672   9.9442   1.2079   11.328   2.5350   8.6844   2.3073   33.658   3.5759   29.469   3.6844 4.188295 5.134374 
1 1 1    5   20   34 o   35.577   2.0458   12.686   1.0628   12.249   2.2677   13.071   2.0003   34.999   3.1021   36.154   2.6679 -1.155117 4.091556 
1 1 1    5   20   35 o   28.122   2.6000   8.0276   1.0603   7.1693   2.4459   8.6844   1.8716   26.776   4.2328   29.469   3.0206 -2.693695 5.200086 
1 1 1    5   21    0 o   13.932   3.8417   1.9409   1.2180   1.9409   1.2180   1.9409   1.2180   13.932   3.8417   13.932   3.8417 -0.000000 0.000000 
1 1 1    5   21    1 o   27.637   1.4829   7.6635   0.5981   8.1002   1.1487   7.1891   1.2477   28.461   1.9511   26.813   2.2337 1.648211 2.965834 
1 1 1    5   21    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   21    3 o   5.3588   8.0887  -0.4087   1.0741  -1.7230   1.9805   1.1487   2.3469   0.0000   14.073   10.718   7.9787 -10.71764 16.17740 
1 1 1    5   21    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   21    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   21    6 o   34.176   2.3653   11.673   1.1783   11.744   2.6538   11.616   2.1191   34.270   3.6749   34.082   2.9787 0.1883354 4.730531 
1 1 1    5   21    7 o   60.848   1.5277   37.035   1.2810   36.966   3.0896   37.084   2.1884   60.799   2.4898   60.897   1.7711 -0.9764481E-01 3.055451 
1 1 1    5   21    8 o   22.257   2.5273   4.9110   0.8446   4.5749   1.4953   5.3473   1.9409   21.389   3.2487   23.124   3.8724 -1.735184 5.054631 
1 1 1    5   21    9 f   25.601   1.8735   6.5477   0.7121   7.2189   1.4755   5.9216   1.3764   26.868   2.6182   24.334   2.6805 2.533508 3.747022 
1 1 1    5   21   10 o   32.585   1.5121   10.667   0.7135   11.348   1.3566   9.9123   1.5052   33.687   1.9567   31.484   2.3059 2.203207 3.024268 
1 1 1    5   21   11 o   36.637   2.6597   13.417   1.3964   13.457   3.3272   13.388   2.4063   36.684   4.2847   36.590   3.1524 0.9460068E-01 5.319424 
1 1 1    5   21   12 o   23.784   5.4377   5.5683   1.9892   6.0702   5.2087   5.2582   3.2183   24.638   8.9463   22.931   6.1836 1.707008 10.87534 
1 1 1    5   21   13 o   57.309   1.5058   32.792   1.2383   31.856   2.3370   33.846   2.6340   56.441   2.0336   58.178   2.2214 -1.736523 3.011676 
1 1 1    5   21   14 o   29.186   1.7840   8.5495   0.7553   8.2289   1.6735   8.8131   1.3764   28.686   2.7820   29.687   2.2342 -1.000877 3.568088 
1 1 1    5   21   15 o   40.550   2.5544   16.051   1.4293   18.300   3.7827   14.685   2.2974   42.778   4.2138   38.321   2.8886 4.456722 5.108832 
1 1 1    5   21   16 o   20.546   3.0915   4.2821   0.9778   3.5748   2.0597   4.9215   1.8617   18.907   4.8300   22.184   3.8600 -3.277386 6.182923 
1 1 1    5   21   17 o   53.614   1.4798   28.665   1.0906   28.301   1.8418   29.192   2.6736   53.199   1.7038   54.030   2.4200 -0.8311386 2.959654 
1 1 1    5   21   18 o   67.145   1.1220   45.116   1.0762   44.086   2.2082   46.096   2.0993   66.397   1.6426   67.894   1.5288 -1.496887 2.243961 
1 1 1    5   21   19 o   26.633   1.6888   7.1033   0.6634   7.5456   1.3170   6.6544   1.3368   27.469   2.3009   25.796   2.4726 1.673161 3.377572 
1 1 1    5   21   20 o   26.380   1.6765   6.9527   0.6530   6.5158   1.2675   7.4169   1.3467   25.526   2.3725   27.234   2.3694 -1.707956 3.353070 
1 1 1    5   21   21 o   43.174   0.9541   18.634   0.5914   18.310   1.1586   18.973   1.2081   42.790   1.3330   43.558   1.3654 -0.7683640 1.908201 
1 1 1    5   21   22 o   28.034   1.3406   7.8473   0.5485   7.5258   1.0497   8.1992   1.1487   27.433   1.8507   28.634   1.9401 -1.200989 2.681203 
1 1 1    5   21   23 o   16.109   3.4147   2.6466   0.8723   1.7032   1.6735   3.6738   1.8220   13.051   5.3251   19.167   4.2761 -6.116416 6.829472 
1 1 1    5   21   24 f   39.618   2.1313   15.851   1.2240   13.546   2.5350   18.003   2.3667   36.806   3.2962   42.429   2.7029 -5.623878 4.262673 
1 1 1    5   21   25 o   14.325   3.6020   2.0759   0.8506   1.7428   1.7626   2.3865   1.6438   13.202   5.5212   15.448   4.6273 -2.246632 7.203905 
1 1 1    5   21   26 o   44.457   1.7140   19.769   1.1063   19.508   2.2478   20.023   2.1785   44.168   2.4753   44.747   2.3715 -0.5791245 3.427969 
1 1 1    5   21   27 o   32.322   1.6236   10.446   0.7648   10.467   1.6240   10.427   1.4458   32.353   2.4194   32.291   2.1660 0.6127167E-01 3.247281 
1 1 1    5   21   28 o   40.513   1.3990   16.410   0.8155   16.458   1.7527   16.369   1.5250   40.568   2.1056   40.458   1.8427 0.1099930 2.798011 
1 1 1    5   21   29 o   20.796   4.2100   4.3564   1.3714   4.1194   3.1886   4.5353   2.4063   20.296   6.7370   21.296   5.0506 -0.9999428 8.419953 
1 1 1    5   22    0 o   24.957   2.3131   6.2286   1.2081   6.2286   1.2081   6.2286   1.2081   24.957   2.3131   24.957   2.3131 -0.000000 0.000000 
1 1 1    5   22    1 o   30.306   1.7446   9.1797   0.7748   9.1003   1.4656   9.2687   1.6438   30.167   2.3385   30.444   2.5895 -0.2777386 3.489140 
1 1 1    5   22    2 o   15.592   2.5947   2.4322   0.6373   2.4558   1.2180   2.4063   1.3368   15.671   3.4962   15.512   3.8349 0.1587782 5.189382 
1 1 1    5   22    3 o   40.750   1.2447   16.602   0.7325   16.369   1.4358   16.844   1.4953   40.458   1.7372   41.041   1.7829 -0.5832138 2.489305 
1 1 1    5   22    4 o   17.684   2.8527   3.1471   0.7772   3.2876   1.3962   2.9707   1.7527   18.132   3.5104   17.236   4.4977 0.8959541 5.705489 
1 1 1    5   22    5 o   28.158   2.0434   7.8729   0.8492   7.1000   1.5547   8.8032   1.8716   26.646   2.7730   29.670   3.0020 -3.024380 4.086790 
1 1 1    5   22    6 o   16.560   3.0896   2.7338   0.8061   2.6637   1.4458   2.8222   1.8220   16.321   3.9509   16.799   4.7511 -0.4783707 6.179216 
1 1 1    5   22    7 o   14.688   4.4120   2.5230   0.9703   4.2382   1.9211   0.7724   1.9607   20.587   4.2310   8.7886   7.7434 11.79840 8.823926 
1 1 1    5   22    8 o   35.913   3.3658   13.346   1.5063   14.180   2.2577   11.675   4.5254   37.657   2.8871   34.169   6.0810 3.488056 6.731604 
1 1 1    5   22    9 o   28.668   2.2004   8.2043   0.9391   8.8131   1.9607   7.6447   1.8022   29.687   3.1366   27.649   3.0868 2.037962 4.400740 
1 1 1    5   22   10 o   36.375   4.7109   13.519   2.4366   14.467   4.0105   12.051   6.2088   38.036   4.9499   34.715   8.0169 3.321178 9.421865 
1 1 1    5   22   11 o   6.1945   12.244   0.3510   2.3078  -0.6139   4.1887   1.5349   5.1393   0.0000   20.466   12.389   13.446 -12.38900 24.48783 
1 1 1    5   22   12 o   29.637   6.2009   8.7834   4.0600   8.7834   4.0600  ?   ?    29.637   6.2009  ?   ?       ?      ? 
1 1 1    5   22   13 o   11.258   9.6152   1.2675   3.0896   1.2675   3.0896  ?   ?    11.258   9.6152  ?   ?       ?      ? 
1 1 1    5   22   14 f   18.860   3.8258   3.5781   1.1493   3.3569   2.5251   3.7629   2.1092   18.322   5.9310   19.398   4.8342 -1.076345 7.651582 
1 1 1    5   22   15 o   31.684   1.4428   10.153   0.6471   9.2290   1.4656   10.883   1.1586   30.379   2.3233   32.989   1.7116 -2.609667 2.885677 
1 1 1    5   22   16 o   22.932   3.3710   5.1668   1.1878   6.3771   2.7529   4.2481   2.0894   25.253   4.9629   20.611   4.5635 4.642021 6.742083 
1 1 1    5   22   17 o   55.786   2.1032   31.200   1.6484   30.589   3.8520   31.658   2.8816   55.307   3.3792   56.265   2.5050 -0.9585342 4.206390 
1 1 1    5   22   18 o   18.674   2.7445   3.6113   0.7097   3.9313   1.1289   3.0697   1.9112   19.827   2.6673   17.521   4.7973 2.306704 5.488936 
1 1 1    5   22   19 o   39.079   1.6210   14.736   0.8684   12.715   1.3962   18.062   2.2974   35.658   1.9069   42.499   2.6219 -6.841736 3.242010 
1 1 1    5   22   20 o   28.592   1.6077   8.2001   0.6733   8.9914   1.3368   7.3971   1.3566   29.986   2.1519   27.198   2.3891 2.788033 3.215340 
1 1 1    5   22   21 o   35.607   1.4430   12.630   0.7429   11.932   1.3764   13.447   1.6141   34.543   1.9380   36.671   2.1384 -2.127487 2.885937 
1 1 1    5   22   22 o   35.168   7.7715   0.0000   0.0000  ?   ?    12.368   6.0702  ?   ?    35.168   7.7715      ?      ? 
1 1 1    5   23    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   23    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   23    2 o   10.924   8.8567   1.4986   1.9136   3.1490   4.2877   0.1683   3.4559   17.745   9.5250   4.1029   14.935 13.64238 17.71350 
1 1 1    5   23    3 o   12.118   7.3174   1.5065   1.7356   2.4756   3.8817   0.7229   3.1391   15.734   9.4797   8.5022   11.150 7.231834 14.63486 
1 1 1    5   23    4 o   9.8385   11.418   1.3419   1.9803  -2.0993   4.6739   3.8718   3.4361   0.0000   21.619   19.677   7.3563 -19.67699 22.83656 
1 1 1    5   23    5 o   13.518   5.8597   1.5268   1.1883   2.8519   4.3571   1.0299   1.6339   16.888   9.9619   10.148   6.1728 6.739394 11.71939 
1 1 1    5   23    6 o   29.720   3.2687   0.0000   0.0000  ?   ?    8.8329   2.0498  ?   ?    29.720   3.2687      ?      ? 
1 1 1    5   23    7 o   16.337   5.0540   2.5362   1.2987   5.2087   3.5154   0.9704   2.0597   22.823   6.7140   9.8511   7.5562 12.97143 10.10809 
1 1 1    5   23    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   23    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    0 o   57.648   1.2910   33.232   1.5052   33.232   1.5052   33.232   1.5052   57.648   1.2910   57.648   1.2910 -0.000000 0.000000 
1 1 1    6    0    1 o  146.798   1.3998  215.496   4.1293  215.496   4.1293  215.496   4.1293  146.798   1.3998  146.798   1.3998 -0.000000 0.000000 
1 1 1    6    0    2 o  274.886   2.9240  755.623   16.161  755.623   16.161  755.623   16.161  274.886   2.9240  274.886   2.9240 -0.000000 0.000000 
1 1 1    6    0    3 f  445.753   4.6443  1986.96   41.620  1986.96   41.620  1986.96   41.620  445.753   4.6443  445.753   4.6443 -0.000000 0.000000 
1 1 1    6    0    4 o  158.722   2.1565  251.927   6.8921  251.927   6.8921  251.927   6.8921  158.722   2.1565  158.722   2.1565 -0.000000 0.000000 
1 1 1    6    0    5 o  194.408   2.1000  377.945   8.2091  377.945   8.2091  377.945   8.2091  194.408   2.1000  194.408   2.1000 -0.000000 0.000000 
1 1 1    6    0    6 o  169.794   1.8705  288.299   6.3871  288.299   6.3871  288.299   6.3871  169.794   1.8705  169.794   1.8705 -0.000000 0.000000 
1 1 1    6    0    7 o  449.196   5.7336  2017.77   51.839  2017.77   51.839  2017.77   51.839  449.196   5.7336  449.196   5.7336 -0.000000 0.000000 
1 1 1    6    0    8 o  108.298   1.2817  117.284   2.7925  117.284   2.7925  117.284   2.7925  108.298   1.2817  108.298   1.2817 -0.000000 0.000000 
1 1 1    6    0    9 o  636.830   11.569  4055.53  148.685  4055.53  148.685  4055.53  148.685  636.830   11.569  636.830   11.569 -0.000000 0.000000 
1 1 1    6    0   10 o  155.641   4.3793  242.242   13.824  242.242   13.824  242.242   13.824  155.641   4.3793  155.641   4.3793 -0.000000 0.000000 
1 1 1    6    0   11 o  135.911   3.9109  184.719   10.784  184.719   10.784  184.719   10.784  135.911   3.9109  135.911   3.9109 -0.000000 0.000000 
1 1 1    6    0   12 o  175.633   3.3454  308.470   11.863  308.470   11.863  308.470   11.863  175.633   3.3454  175.633   3.3454 -0.000000 0.000000 
1 1 1    6    0   13 o  338.426   6.2364  1145.32   42.600  1145.32   42.600  1145.32   42.600  338.426   6.2364  338.426   6.2364 -0.000000 0.000000 
1 1 1    6    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   18 f  119.967   1.5011  143.921   3.6243  143.921   3.6243  143.921   3.6243  119.967   1.5011  119.967   1.5011 -0.000000 0.000000 
1 1 1    6    0   19 o   33.004   1.7821   10.893   1.2081   10.893   1.2081   10.893   1.2081   33.004   1.7821   33.004   1.7821 -0.000000 0.000000 
1 1 1    6    0   20 o  157.645   2.1276  248.521   6.7534  248.521   6.7534  248.521   6.7534  157.645   2.1276  157.645   2.1276 -0.000000 0.000000 
1 1 1    6    0   21 o  115.976   1.5353  134.504   3.5847  134.504   3.5847  134.504   3.5847  115.976   1.5353  115.976   1.5353 -0.000000 0.000000 
1 1 1    6    0   22 o   22.801   1.6756   5.1988   0.7922   5.1988   0.7922   5.1988   0.7922   22.801   1.6756   22.801   1.6756 -0.000000 0.000000 
1 1 1    6    0   23 o  316.286   3.4827  1000.37   22.152  1000.37   22.152  1000.37   22.152  316.286   3.4827  316.286   3.4827 -0.000000 0.000000 
1 1 1    6    0   24 o   73.510   1.5134   54.037   2.2478   54.037   2.2478   54.037   2.2478   73.510   1.5134   73.510   1.5134 -0.000000 0.000000 
1 1 1    6    0   25 o  479.427   5.1729  2298.51   49.869  2298.51   49.869  2298.51   49.869  479.427   5.1729  479.427   5.1729 -0.000000 0.000000 
1 1 1    6    0   26 f   83.873   1.5732   70.347   2.6637   70.347   2.6637   70.347   2.6637   83.873   1.5732   83.873   1.5732 -0.000000 0.000000 
1 1 1    6    0   27 f  265.660   3.0281  705.754   16.181  705.754   16.181  705.754   16.181  265.660   3.0281  265.660   3.0281 -0.000000 0.000000 
1 1 1    6    0   28 o  284.733   3.1818  810.730   18.220  810.730   18.220  810.730   18.220  284.733   3.1818  284.733   3.1818 -0.000000 0.000000 
1 1 1    6    0   29 o  303.593   3.4186  921.686   20.874  921.686   20.874  921.686   20.874  303.593   3.4186  303.593   3.4186 -0.000000 0.000000 
1 1 1    6    0   30 o   0.0000   11.941  -1.9607   1.4259  -1.9607   1.4259  -1.9607   1.4259   0.0000   11.941   0.0000   11.941 -0.000000 0.000000 
1 1 1    6    0   31 o  172.070   2.1333  296.082   7.3872  296.082   7.3872  296.082   7.3872  172.070   2.1333  172.070   2.1333 -0.000000 0.000000 
1 1 1    6    0   32 o   99.566   1.5396   99.133   3.0896   99.133   3.0896   99.133   3.0896   99.566   1.5396   99.566   1.5396 -0.000000 0.000000 
1 1 1    6    0   33 o   45.547   1.4973   20.746   1.3863   20.746   1.3863   20.746   1.3863   45.547   1.4973   45.547   1.4973 -0.000000 0.000000 
1 1 1    6    0   34 o   51.313   1.4744   26.330   1.5349   26.330   1.5349   26.330   1.5349   51.313   1.4744   51.313   1.4744 -0.000000 0.000000 
1 1 1    6    0   35 o  146.882   1.8890  215.744   5.5850  215.744   5.5850  215.744   5.5850  146.882   1.8890  146.882   1.8890 -0.000000 0.000000 
1 1 1    6    0   36 o   13.932   4.2275   1.9409   1.3566   1.9409   1.3566   1.9409   1.3566   13.932   4.2275   13.932   4.2275 -0.000000 0.000000 
1 1 1    6    0   37 o   71.765   1.4007   51.502   2.0300   51.502   2.0300   51.502   2.0300   71.765   1.4007   71.765   1.4007 -0.000000 0.000000 
1 1 1    6    0   38 o   22.823   3.1458   5.2087   1.5349   5.2087   1.5349   5.2087   1.5349   22.823   3.1458   22.823   3.1458 -0.000000 0.000000 
1 1 1    6    0   39 o   31.072   2.4379   9.6548   1.5745   9.6548   1.5745   9.6548   1.5745   31.072   2.4379   31.072   2.4379 -0.000000 0.000000 
1 1 1    6    0   40 o  104.945   1.8195  110.134   3.8520  110.134   3.8520  110.134   3.8520  104.945   1.8195  104.945   1.8195 -0.000000 0.000000 
1 1 1    6    0   41 o  210.133   3.1154  441.558   13.190  441.558   13.190  441.558   13.190  210.133   3.1154  210.133   3.1154 -0.000000 0.000000 
1 1 1    6    0   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   43 o   0.0000   20.076 -19.1611   4.0303 -19.1611   4.0303 -19.1611   4.0303   0.0000   20.076   0.0000   20.076 -0.000000 0.000000 
1 1 1    6    0   44 o   12.975   6.4491   1.6834   2.0894   1.6834   2.0894   1.6834   2.0894   12.975   6.4491   12.975   6.4491 -0.000000 0.000000 
1 1 1    6    0   45 f   27.106   3.6455   7.3476   2.1092   7.3476   2.1092   7.3476   2.1092   27.106   3.6455   27.106   3.6455 -0.000000 0.000000 
1 1 1    6    0   46 o  116.759   1.9722  136.326   4.6442  136.326   4.6442  136.326   4.6442  116.759   1.9722  116.759   1.9722 -0.000000 0.000000 
1 1 1    6    0   47 o  400.533   4.3829  1604.27   35.302  1604.27   35.302  1604.27   35.302  400.533   4.3829  400.533   4.3829 -0.000000 0.000000 
1 1 1    6    0   48 o   98.178   1.9030   96.390   3.7728   96.390   3.7728   96.390   3.7728   98.178   1.9030   98.178   1.9030 -0.000000 0.000000 
1 1 1    6    0   49 o   18.855   4.8616   3.5550   2.0696   3.5550   2.0696   3.5550   2.0696   18.855   4.8616   18.855   4.8616 -0.000000 0.000000 
1 1 1    6    0   50 o   49.536   2.4388   24.538   2.4756   24.538   2.4756   24.538   2.4756   49.536   2.4388   49.536   2.4388 -0.000000 0.000000 
1 1 1    6    0   51 o   0.0000   14.693 -11.8829   2.1587 -11.8829   2.1587 -11.8829   2.1587   0.0000   14.693   0.0000   14.693 -0.000000 0.000000 
1 1 1    6    0   52 o  204.656   5.8767  418.842   24.400  418.842   24.400  418.842   24.400  204.656   5.8767  204.656   5.8767 -0.000000 0.000000 
1 1 1    6    0   53 o  105.467   1.9720  111.234   4.1986  111.234   4.1986  111.234   4.1986  105.467   1.9720  105.467   1.9720 -0.000000 0.000000 
1 1 1    6    0   54 o   56.904   2.2274   32.381   2.5845   32.381   2.5845   32.381   2.5845   56.904   2.2274   56.904   2.2274 -0.000000 0.000000 
1 1 1    6    0   55 o   66.367   2.1655   44.046   2.9212   44.046   2.9212   44.046   2.9212   66.367   2.1655   66.367   2.1655 -0.000000 0.000000 
1 1 1    6    0   56 o  114.597   2.1403  131.326   4.9512  131.326   4.9512  131.326   4.9512  114.597   2.1403  114.597   2.1403 -0.000000 0.000000 
1 1 1    6    0   57 o   76.007   2.4426   57.771   3.7728   57.771   3.7728   57.771   3.7728   76.007   2.4426   76.007   2.4426 -0.000000 0.000000 
1 1 1    6    0   58 o   33.658   4.5861   11.328   3.2975   11.328   3.2975   11.328   3.2975   33.658   4.5861   33.658   4.5861 -0.000000 0.000000 
1 1 1    6    0   59 o   51.467   3.0006   26.489   3.1787   26.489   3.1787   26.489   3.1787   51.467   3.0006   51.467   3.0006 -0.000000 0.000000 
1 1 1    6    0   60 f   30.330   5.7140   9.1993   3.7926   9.1993   3.7926   9.1993   3.7926   30.330   5.7140   30.330   5.7140 -0.000000 0.000000 
1 1 1    6    0   61 o  150.007   2.5950  225.022   7.8526  225.022   7.8526  225.022   7.8526  150.007   2.5950  150.007   2.5950 -0.000000 0.000000 
1 1 1    6    0   62 o  115.591   2.3113  133.613   5.3968  133.613   5.3968  133.613   5.3968  115.591   2.3113  115.591   2.3113 -0.000000 0.000000 
1 1 1    6    0   63 o   53.800   3.8816   28.945   4.3274   28.945   4.3274   28.945   4.3274   53.800   3.8816   53.800   3.8816 -0.000000 0.000000 
1 1 1    6    0   64 f   0.0000   19.627  -2.8717   3.8520  -2.8717   3.8520  -2.8717   3.8520   0.0000   19.627   0.0000   19.627 -0.000000 0.000000 
1 1 1    6    0   65 o   41.783   4.2619   17.458   3.7431   17.458   3.7431   17.458   3.7431   41.783   4.2619   41.783   4.2619 -0.000000 0.000000 
1 1 1    6    0   66 o  117.220   2.6480  137.406   6.2781  137.406   6.2781  137.406   6.2781  117.220   2.6480  117.220   2.6480 -0.000000 0.000000 
1 1 1    6    0   67 o   67.930   3.3712   46.145   4.6937   46.145   4.6937   46.145   4.6937   67.930   3.3712   67.930   3.3712 -0.000000 0.000000 
1 1 1    6    0   68 o   11.562   12.445   1.3368   4.4264   1.3368   4.4264   1.3368   4.4264   11.562   12.445   11.562   12.445 -0.000000 0.000000 
1 1 1    6    1    0 o  162.200   1.9239  263.087   6.2781  263.087   6.2781  263.087   6.2781  162.200   1.9239  162.200   1.9239 -0.000000 0.000000 
1 1 1    6    1    1 o  466.120   3.7763  2172.56   25.034  2155.84   49.611  2189.58   50.532  464.310   5.3121  467.930   5.3687 -3.618958 7.552562 
1 1 1    6    1    2 o  214.492   1.6517  459.822   4.9810  462.868   10.932  457.273   9.1498  215.144   2.5259  213.839   2.1288 1.304214 3.303306 
1 1 1    6    1    3 o  445.945   3.6099  1988.42   22.893  1962.56   45.195  2014.96   46.393  443.008   5.0718  448.883   5.1382 -5.875549 7.219724 
1 1 1    6    1    4 o  270.391   2.0492  731.550   7.8033  725.619   16.913  736.630   14.487  269.373   3.1213  271.409   2.6559 -2.036194 4.098327 
1 1 1    6    1    5 o  234.759   1.9972  551.189   6.5703  550.415   14.606  551.821   11.942  234.609   3.0925  234.909   2.5283 -0.2994995 3.994447 
1 1 1    6    1    6 o  156.052   1.3577  243.397   2.9680  244.758   6.6247  242.292   5.3770  156.447   2.1031  155.657   1.7177 0.7900085 2.715430 
1 1 1    6    1    7 o  447.570   3.3586  2002.55   21.142  2010.65   46.274  1995.73   38.926  448.403   5.1305  446.736   4.3357 1.667084 6.717180 
1 1 1    6    1    8 o  308.330   2.4251  950.116   10.582  960.414   22.518  940.986   19.963  309.905   3.6120  306.755   3.2369 3.150604 4.850140 
1 1 1    6    1    9 f  460.803   3.4256  2123.39   22.441  2120.79   44.709  2126.01   45.056  460.520   4.8289  461.086   4.8602 -0.5662537 6.851290 
1 1 1    6    1   10 o  183.519   3.7549   0.0000   0.0000  ?   ?   336.791   13.923  ?   ?   183.519   3.7549      ?      ? 
1 1 1    6    1   11 f  572.693   6.4034  3267.36   49.585  3345.84  123.008  3214.35   83.071  578.433   10.537  566.952   7.2794 11.48035 12.80684 
1 1 1    6    1   12 o  293.004   2.9490  859.941   12.251  886.384   23.479  831.089   25.618  297.722   3.9173  288.286   4.4094 9.435883 5.898083 
1 1 1    6    1   13 o  226.181   1.7573  511.521   5.6505  515.925   11.477  507.251   11.130  227.140   2.5125  225.222   2.4576 1.917603 3.514569 
1 1 1    6    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   17 o  166.000   2.8267  276.467   6.5022  281.832   11.408  269.355   15.121  167.879   3.3639  164.120   4.5438 3.758148 5.653443 
1 1 1    6    1   18 o  380.868   3.3412  1450.48   18.024  1448.43   34.124  1452.79   38.203  380.582   4.4570  381.155   4.9790 -0.5732727 6.682474 
1 1 1    6    1   19 o  324.082   2.9031  1050.69   13.327  1057.62   25.301  1042.99   28.162  325.210   3.8669  322.954   4.3311 2.256500 5.806144 
1 1 1    6    1   20 o  320.427   2.7271  1026.12   12.245  1020.69   22.211  1032.79   27.291  319.483   3.4574  321.371   4.2183 -1.888214 5.454180 
1 1 1    6    1   21 o  263.766   2.2913  694.575   8.4231  686.078   15.012  705.437   19.191  261.931   2.8501  265.601   3.5885 -3.669769 4.582635 
1 1 1    6    1   22 o   71.373   0.9512   50.966   0.9665   51.542   1.8617   50.344   2.0102   71.793   1.2850   70.953   1.4027 0.8393860 1.902336 
1 1 1    6    1   23 o  249.429   2.0747  622.306   7.3380  625.584   14.052  618.722   15.359  250.117   2.7934  248.741   3.0683 1.375610 4.149431 
1 1 1    6    1   24 o   12.328   2.2627   1.5175   0.4442   1.4755   0.8417   1.5646   0.9407   12.147   3.0754   12.508   3.3198 -0.3614731 4.525416 
1 1 1    6    1   25 o  158.232   1.4945  250.330   3.3662  255.829   6.8228  244.976   6.6445  159.946   2.1188  156.517   2.1084 3.429489 2.989097 
1 1 1    6    1   26 o  251.262   2.2279  631.228   7.9649  640.745   16.161  621.980   15.705  253.129   3.1723  249.395   3.1290 3.734146 4.455824 
1 1 1    6    1   27 o   68.144   1.1190   45.684   1.0727   39.184   1.8815   54.305   2.4954   62.597   1.4852   73.692   1.6741 -11.09480 2.237977 
1 1 1    6    1   28 o  188.936   1.5759  356.874   4.2345  365.696   8.6151  348.347   8.3279  191.232   2.2394  186.641   2.2178 4.591248 3.151784 
1 1 1    6    1   29 o   78.033   0.9956   60.971   1.1057   58.800   2.2776   63.019   2.1488   76.681   1.4710   79.384   1.3421 -2.702980 1.991212 
1 1 1    6    1   30 o  103.146   1.0530  106.348   1.5466  109.709   3.1589  103.124   3.0301  104.742   1.4972  101.550   1.4811 3.192131 2.106057 
1 1 1    6    1   31 o   61.156   0.9415   37.375   0.8183   37.005   1.5349   37.797   1.7527   60.832   1.2487   61.480   1.4093 -0.6476860 1.882950 
1 1 1    6    1   32 o   37.054   1.0895   13.745   0.5818   14.794   1.1685   12.705   1.1586   38.463   1.4901   35.644   1.5898 2.819447 2.178936 
1 1 1    6    1   33 o   54.853   1.0487   30.234   0.8182   27.687   1.7032   32.589   1.5745   52.619   1.5943   57.087   1.3628 -4.468056 2.097360 
1 1 1    6    1   34 o   41.227   1.2895   16.913   0.7582   16.151   1.3665   17.864   1.7032   40.188   1.6657   42.266   1.9690 -2.077663 2.579039 
1 1 1    6    1   35 o   83.092   1.1282   69.197   1.3092   70.327   2.3469   67.772   2.9608   83.861   1.3878   82.324   1.7791 1.537338 2.256315 
1 1 1    6    1   36 o  122.717   1.3012  150.507   2.2345  149.804   4.0204  151.388   5.0304  122.394   1.6315  123.040   2.0275 -0.6455460 2.602436 
1 1 1    6    1   37 o   59.731   1.1342   35.696   0.9626   35.916   1.7923   35.441   2.0795   59.930   1.4772   59.532   1.7216 0.3978806 2.268490 
1 1 1    6    1   38 o   67.711   1.1346   45.916   1.0947   47.205   2.0993   44.511   2.2875   68.706   1.5111   66.717   1.6928 1.988930 2.269184 
1 1 1    6    1   39 o  116.010   1.1019  134.588   1.8188  134.792   3.5649  134.376   3.7134  116.100   1.5252  115.921   1.5908 0.1792526 2.203852 
1 1 1    6    1   40 o   93.846   1.1522   88.076   1.5421   88.428   3.0499   87.715   3.1193   94.036   1.6079   93.657   1.6507 0.3798599 2.304412 
1 1 1    6    1   41 o   77.212   1.2885   59.619   1.4233   59.474   2.8816   59.761   2.8123   77.119   1.8462   77.305   1.7980 -0.1859589 2.577073 
1 1 1    6    1   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   43 o   58.343   1.4247   34.039   1.1957   34.926   2.4063   33.163   2.3766   59.098   2.0019   57.587   2.0278 1.510582 2.849475 
1 1 1    6    1   44 o   68.812   1.3576   47.356   1.3393   48.532   2.6836   46.185   2.6736   69.665   1.9001   67.959   1.9394 1.705276 2.715117 
1 1 1    6    1   45 f  197.540   1.7490  390.211   4.9085  390.462   10.160  389.977   9.4964  197.601   2.5543  197.478   2.3900 0.1228180 3.498044 
1 1 1    6    1   46 o   99.818   1.4762   99.550   2.0674  100.410   4.6640   98.866   3.7134  100.205   2.3008   99.431   1.8501 0.7737885 2.952411 
1 1 1    6    1   47 o   36.518   3.1685   13.385   1.6948   12.962   3.8619   13.715   3.0202   36.003   5.0142   37.034   3.8750 -1.030418 6.336983 
1 1 1    6    1   48 f  161.695   1.6466  261.384   3.7763  262.721   7.9912  260.186   7.1594  162.087   2.4466  161.303   2.2042 0.7838898 3.293109 
1 1 1    6    1   49 o  171.023   1.6097  292.444   3.9172  294.805   8.0011  290.180   7.6744  171.699   2.3144  170.347   2.2379 1.351990 3.219395 
1 1 1    6    1   50 f  125.765   1.3813  158.180   2.4754  159.310   4.9116  157.032   4.9908  126.218   1.9309  125.312   1.9758 0.9054718 2.762621 
1 1 1    6    1   51 o   0.0000   11.941 -11.4428   1.4083 -13.0712   3.1688 -10.1401   2.5350   0.0000   17.801   0.0000   15.922 0.000000 23.88260 
1 1 1    6    1   52 o  149.992   3.1111  224.824   6.6919  235.459   13.745  214.734   13.041  153.447   4.4151  146.538   4.3843 6.908920 6.222122 
1 1 1    6    1   53 o   73.051   1.5326   53.364   1.6064   53.374   3.1688   53.354   3.2579   73.057   2.1374   73.044   2.1970 0.1355743E-01 3.065219 
1 1 1    6    1   54 o   71.618   1.4841   51.297   1.5250   50.532   3.0598   52.057   3.0400   71.086   2.1206   72.150   2.0768 -1.064659 2.968193 
1 1 1    6    1   55 o   80.895   1.5166   65.444   1.7572   65.653   3.4559   65.227   3.5748   81.026   2.1052   80.763   2.1836 0.2631836 3.033176 
1 1 1    6    1   56 o   20.975   3.9090   4.4187   1.3056   4.0501   2.7034   4.7631   2.5251   20.125   5.8626   21.824   5.1722 -1.699610 7.817999 
1 1 1    6    1   57 o   84.138   1.5042   70.796   1.8117   70.574   3.6837   71.010   3.5649   84.009   2.1646   84.268   2.0893 -0.2589264 3.008412 
1 1 1    6    1   58 f   49.378   2.1095   24.381   1.5174   23.904   3.0103   24.865   3.0598   48.892   2.9873   49.865   2.9791 -0.9726219 4.218907 
1 1 1    6    1   59 o   78.523   1.7231   61.632   1.9424   63.544   3.9709   59.801   3.8025   79.714   2.4529   77.331   2.4207 2.383461 3.446275 
1 1 1    6    1   60 o   70.138   1.7855   49.205   1.8017   48.591   3.6639   49.799   3.5451   69.707   2.5803   70.569   2.4686 -0.8612289 3.570987 
1 1 1    6    1   61 o   38.886   2.6465   15.169   1.5171   17.527   3.0896   12.893   2.9806   41.866   3.5402   35.907   3.9349 5.958839 5.293037 
1 1 1    6    1   62 o   76.067   1.8968   57.770   2.0734   61.246   4.3274   54.572   3.9808   78.260   2.7175   73.873   2.6469 4.387100 3.793571 
1 1 1    6    1   63 o   27.809   4.2588   7.7411   1.8435   7.8427   3.4559   7.6249   3.9511   28.005   5.6086   27.613   6.4103 0.3916931 8.517516 
1 1 1    6    1   64 o   70.354   2.2898   49.501   2.3292   46.888   4.6046   52.176   4.7135   68.475   3.2835   72.233   3.1922 -3.758064 4.579506 
1 1 1    6    1   65 o  111.842   1.9619  125.089   3.1415  124.443   6.2979  125.731   6.2682  111.554   2.7880  112.130   2.7611 -0.5755081 3.923819 
1 1 1    6    1   66 o   58.750   2.8447   34.527   2.4432   33.718   4.9314   35.322   4.8423   58.067   4.1015   59.432   3.9430 -1.365280 5.689381 
1 1 1    6    1   67 o   56.315   3.1665   31.758   2.6166   28.955   5.1988   34.599   5.2681   53.810   4.6314   58.821   4.3195 -5.011410 6.333060 
1 1 1    6    1   68 o   79.839   2.3940   63.737   2.7600   62.276   5.4661   65.227   5.5751   78.915   3.3905   80.763   3.3807 -1.848038 4.787948 
1 1 1    6    2    0 o  139.429   1.4097  194.404   3.9511  194.404   3.9511  194.404   3.9511  139.429   1.4097  139.429   1.4097 -0.000000 0.000000 
1 1 1    6    2    1 o  185.074   1.4074  342.497   3.7032  338.048   7.3377  347.030   7.4763  183.861   1.9847  186.287   1.9960 -2.426453 2.814792 
1 1 1    6    2    2 o  171.800   1.4635  295.150   3.5772  294.696   7.1297  295.607   7.1792  171.667   2.0642  171.932   2.0753 -0.2651367 2.927075 
1 1 1    6    2    3 o  171.707   1.3282  294.798   3.2426  290.675   6.4069  299.023   6.5653  170.492   1.8687  172.923   1.8880 -2.430801 2.656434 
1 1 1    6    2    4 o  215.771   1.7849  465.567   5.4784  466.888   10.992  464.254   10.922  216.076   2.5287  215.466   2.5199 0.6103821 3.569858 
1 1 1    6    2    5 o  163.285   1.2539  266.548   2.9105  260.245   5.7236  273.069   5.9216  161.321   1.7643  165.248   1.7821 -3.926773 2.507757 
1 1 1    6    2    6 o  102.252   0.7974  104.533   1.1565  104.054   2.2181  105.055   2.4162  102.007   1.0815  102.496   1.1720 -0.4890594 1.594738 
1 1 1    6    2    7 o  273.507   2.2329  747.985   8.6857  756.801   17.577  739.373   17.171  275.100   3.1763  271.914   3.1393 3.186066 4.465839 
1 1 1    6    2    8 o  115.481   2.0426  133.253   3.2855  132.583   5.7731  134.138   7.6249  115.145   2.4802  115.818   3.2462 -0.6731262 4.085264 
1 1 1    6    2    9 o  431.847   6.7434  1864.87   40.025  1864.62   68.842  1865.22   95.618  431.813   7.8990  431.882   10.932 -0.6878662E-01 13.48675 
1 1 1    6    2   10 o  368.023   4.8381  1352.10   25.365  1421.20   53.245  1289.22   48.443  376.988   6.9970  359.058   6.6836 17.93085 9.676164 
1 1 1    6    2   11 o  499.872   4.0520  2496.24   28.775  2590.67   59.721  2408.44   55.533  508.986   5.8333  490.759   5.6256 18.22705 8.103976 
1 1 1    6    2   12 o  127.353   1.2978  162.169   2.3539  163.816   4.7730  160.568   4.6442  127.990   1.8512  126.715   1.8195 1.275200 2.595654 
1 1 1    6    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   17 o  140.206   1.2839  196.546   2.5616  198.830   5.2087  194.335   5.0403  141.007   1.8350  139.404   1.7962 1.603256 2.567827 
1 1 1    6    2   18 o  353.901   2.7998  1249.45   13.990  1295.24   30.390  1210.39   25.924  359.895   4.1977  347.907   3.7060 11.98834 5.599556 
1 1 1    6    2   19 o  171.686   1.5239  294.736   3.7230  298.904   7.5159  290.646   7.3773  172.888   2.1601  170.483   2.1501 2.405151 3.047796 
1 1 1    6    2   20 f  231.610   1.9877  536.283   6.5485  549.989   13.329  523.045   12.873  234.518   2.8247  228.702   2.7973 5.816772 3.975384 
1 1 1    6    2   21 o   38.518   0.9491   14.862   0.5244   15.497   1.0199   14.190   1.0794   39.367   1.2748   37.670   1.4064 1.696751 1.898188 
1 1 1    6    2   22 o  281.125   2.3912  789.493   9.5535  822.820   19.815  758.465   18.448  286.849   3.4333  275.402   3.3292 11.44608 4.782382 
1 1 1    6    2   23 o  401.631   3.3355  1612.80   19.053  1639.72   38.669  1586.64   37.560  404.935   4.7469  398.327   4.6871 6.607666 6.670985 
1 1 1    6    2   24 o  207.230   1.8182  429.246   5.3591  440.796   10.982  418.238   10.467  209.951   2.5992  204.509   2.5432 5.442673 3.636464 
1 1 1    6    2   25 o  153.543   1.6085  235.159   3.5097  251.501   7.4268  220.517   6.6544  158.588   2.3245  148.498   2.2239 10.08989 3.217010 
1 1 1    6    2   26 o  227.678   1.9681  518.811   6.3617  530.828   12.358  506.062   13.111  230.397   2.6665  224.958   2.8954 5.438812 3.936200 
1 1 1    6    2   27 o  175.500   2.1918  305.595   5.0341  298.092   8.0606  318.075   13.408  172.653   2.3187  178.347   3.7201 -5.693176 4.383603 
1 1 1    6    2   28 f   74.973   1.6099   56.743   1.5798   58.394   2.5548   54.067   4.1392   76.416   1.6538   73.530   2.7627 2.885933 3.219865 
1 1 1    6    2   29 o  258.936   3.0393  667.766   10.274  659.352   16.478  681.701   27.291  256.778   3.1887  261.094   5.1750 -4.315704 6.078533 
1 1 1    6    2   30 o  141.862   1.5858  202.351   3.0808  208.168   5.3473  194.444   7.2684  144.280   1.8413  139.443   2.5823 4.837357 3.171566 
1 1 1    6    2   31 o   35.630   1.4244   12.601   0.7030   12.190   1.1784   13.210   1.7428   34.914   1.6486   36.345   2.3233 -1.431320 2.848835 
1 1 1    6    2   32 o  101.238   1.1661  102.385   1.6813  106.778   3.4856   98.291   3.2480  103.333   1.6731   99.142   1.6247 4.191307 2.332145 
1 1 1    6    2   33 o  119.054   1.1522  141.690   1.9525  145.843   3.9808  137.693   3.8322  120.765   1.6370  117.343   1.6217 3.422684 2.304319 
1 1 1    6    2   34 o  154.064   1.3100  237.173   2.8689  245.708   5.9216  229.152   5.5652  156.751   1.8776  151.378   1.8271 5.373337 2.619909 
1 1 1    6    2   35 o  206.299   1.6956  425.489   4.9744  433.527   10.130  417.733   9.7737  208.213   2.4186  204.385   2.3772 3.828018 3.391244 
1 1 1    6    2   36 o  186.434   1.6219  347.566   4.3025  352.427   8.6547  342.762   8.5557  187.730   2.2911  185.138   2.2964 2.592010 3.243844 
1 1 1    6    2   37 o  262.627   2.0833  689.726   7.7808  694.683   15.596  684.791   15.527  263.569   2.9423  261.685   2.9501 1.883392 4.166528 
1 1 1    6    2   38 o  114.934   1.1299  132.043   1.8478  134.405   3.8025  129.811   3.5946  115.933   1.6285  113.935   1.5667 1.998856 2.259789 
1 1 1    6    2   39 o   93.086   1.2102   86.766   1.6012   84.349   3.3470   88.983   3.0697   91.842   1.8044   94.331   1.6133 -2.489265 2.420498 
1 1 1    6    2   40 o  196.760   1.6882  387.125   4.7252  385.174   9.3380  389.125   9.5657  196.258   2.3648  197.262   2.4099 -1.004044 3.376337 
1 1 1    6    2   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   43 o  200.307   1.7381  401.231   4.9536  401.047   9.9420  401.414   9.8727  200.262   2.4671  200.353   2.4489 -0.9146118E-01 3.476103 
1 1 1    6    2   44 o  203.175   1.7232  412.778   4.9803  410.217   9.8529  415.396   10.071  202.538   2.4179  203.813   2.4558 -1.274506 3.446342 
1 1 1    6    2   45 o  101.264   1.2596  102.541   1.8190  102.361   3.5748  102.728   3.7035  101.174   1.7515  101.355   1.8108 -0.1809082 2.519285 
1 1 1    6    2   46 o   79.122   1.2971   62.604   1.4677   62.544   2.9806   62.662   2.8915   79.085   1.8625   79.160   1.8058 -0.7508850E-01 2.594191 
1 1 1    6    2   47 o  124.163   1.3996  153.368   2.4488  163.202   5.4661  145.387   4.4363  127.750   2.1218  120.577   1.8258 7.173775 2.799171 
1 1 1    6    2   48 o   48.663   1.7847   23.719   1.2575   22.152   2.5350   25.261   2.4954   47.066   2.6201   50.260   2.4240 -3.194786 3.569455 
1 1 1    6    2   49 o  113.826   1.3501  129.569   2.1897  129.296   4.4858  129.830   4.2778  113.708   1.9557  113.943   1.8620 -0.2348938 2.700299 
1 1 1    6    2   50 o  188.953   1.8616  356.966   5.0039  359.428   10.308  354.645   9.7242  189.586   2.6994  188.320   2.5644 1.265625 3.723297 
1 1 1    6    2   51 o   0.0000   15.560 -21.8402   2.3179 -13.5366   5.8424 -27.3009   3.8421   0.0000   24.171   0.0000   19.601 0.000000 31.12001 
1 1 1    6    2   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   53 o   87.907   1.5942   77.185   1.9963   78.754   4.2778   75.813   3.7431   88.743   2.3784   87.071   2.1236 1.672798 3.188441 
1 1 1    6    2   54 o   33.992   2.9179   11.589   1.4798   13.438   3.0202   9.8133   2.9014   36.657   3.9109   31.326   4.3315 5.331120 5.835859 
1 1 1    6    2   55 o   54.024   1.9129   29.170   1.4968   27.311   2.9212   31.123   3.0697   52.260   2.7239   55.788   2.6866 -3.528454 3.825868 
1 1 1    6    2   56 f   62.450   1.8829   39.003   1.6982   39.362   3.3767   38.639   3.4163   62.739   2.6357   62.160   2.6898 0.5787659 3.765899 
1 1 1    6    2   57 o   63.105   1.8858   39.828   1.7176   39.530   3.4955   40.115   3.3767   62.873   2.7210   63.336   2.6119 -0.4629135 3.771664 
1 1 1    6    2   58 o   28.547   3.4220   8.1669   1.4939   8.5656   2.9014   7.7437   3.0796   29.267   4.5959   27.827   5.0714 1.439543 6.844062 
1 1 1    6    2   59 o   82.630   1.7102   68.283   2.0275   67.158   4.0600   69.406   4.0501   81.950   2.4408   83.310   2.3963 -1.360184 3.420438 
1 1 1    6    2   60 o   55.822   2.3631   31.121   1.9186   33.747   3.9808   28.677   3.7035   58.093   3.3307   53.551   3.3529 4.541256 4.726102 
1 1 1    6    2   61 f   81.176   1.8195   65.953   2.1174   64.217   4.3571   67.594   4.1194   80.136   2.6739   82.215   2.4682 -2.079887 3.638952 
1 1 1    6    2   62 o   86.289   2.0549   74.656   2.5098   76.417   4.5848   72.525   5.5453   87.417   2.5842   85.162   3.1958 2.254997 4.109897 
1 1 1    6    2   63 o   57.687   2.8527   33.233   2.4031   32.163   4.5848   34.411   5.0502   56.712   3.9075   58.661   4.1573 -1.948326 5.705431 
1 1 1    6    2   64 f   80.744   2.2034   65.148   2.5616   63.514   4.9512   66.901   5.3077   79.696   3.0480   81.793   3.1827 -2.097130 4.406801 
1 1 1    6    2   65 o   46.746   3.4694   21.878   2.4027   22.320   4.5749   21.389   5.0601   47.244   4.6163   46.248   5.1805 0.9956169 6.938796 
1 1 1    6    2   66 o   71.774   2.8024   51.328   2.8976   49.156   5.3176   53.928   6.3672   70.111   3.6949   73.436   4.2143 -3.325012 5.604704 
1 1 1    6    2   67 o   69.108   2.7527   47.659   2.7528   46.056   5.1592   49.492   5.9018   67.865   3.7002   70.351   4.0765 -2.486076 5.505364 
1 1 1    6    2   68 o   11.059   14.680   2.9193   2.9183   4.8918   4.6442  -0.4159   7.8526   22.117   8.7631   0.0000   28.022 22.11739 29.36072 
1 1 1    6    3    0 o  121.973   1.9571  148.774   4.8126  148.774   4.8126  148.774   4.8126  121.973   1.9571  121.973   1.9571 -0.000000 0.000000 
1 1 1    6    3    1 f  289.516   2.6720  838.194   11.011  836.971   22.023  839.417   22.023  289.305   3.7815  289.727   3.7760 -0.4223938 5.343965 
1 1 1    6    3    2 o  148.122   1.5526  219.728   3.2697  231.786   6.4564  207.356   6.6247  152.245   2.1058  143.999   2.2822 8.246323 3.105293 
1 1 1    6    3    3 o  172.415   1.9055  296.412   4.6631  281.327   8.7438  313.649   9.9915  167.728   2.5866  177.101   2.7987 -9.373169 3.810962 
1 1 1    6    3    4 o  288.542   5.3050  832.565   30.896  832.565   30.896  ?   ?   288.542   5.3050  ?   ?       ?      ? 
1 1 1    6    3    5 o   95.073   2.8780   90.389   5.5552   90.389   5.5552  ?   ?    95.073   2.8780  ?   ?       ?      ? 
1 1 1    6    3    6 o   88.972   2.6863   79.160   4.8522   79.160   4.8522  ?   ?    88.972   2.6863  ?   ?       ?      ? 
1 1 1    6    3    7 o   73.685   2.3610   54.295   3.5352   54.295   3.5352  ?   ?    73.685   2.3610  ?   ?       ?      ? 
1 1 1    6    3    8 o  347.491   3.1628  1202.02   14.858  1178.34   24.914  1237.02   36.807  343.269   3.6100  351.713   5.1942 -8.443634 6.325511 
1 1 1    6    3    9 o  164.815   1.3607  271.462   3.1741  274.673   6.7633  268.622   5.9811  165.733   2.0280  163.897   1.8146 1.835510 2.721332 
1 1 1    6    3   10 o  203.169   1.8522  412.770   5.3214  412.673   9.9816  412.881   11.398  203.143   2.4421  203.195   2.7855 -0.5117798E-01 3.704465 
1 1 1    6    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   15 o  285.329   5.3857  814.126   31.024  814.126   31.024  ?   ?   285.329   5.3857  ?   ?       ?      ? 
1 1 1    6    3   16 o  195.399   1.9117  378.402   5.2656  425.605   11.804  340.385   9.5063  206.302   2.8412  184.495   2.5586 21.80672 3.823440 
1 1 1    6    3   17 o  149.301   1.5339  221.706   3.2422  204.098   5.9811  242.549   7.0802  142.863   2.0782  155.740   2.2567 -12.87697 3.067841 
1 1 1    6    3   18 o  357.633   2.8375  1279.39   14.406  1267.90   29.757  1290.17   27.925  356.076   4.1542  359.190   3.8664 -3.113586 5.675046 
1 1 1    6    3   19 o   68.619   0.8397   47.053   0.8208   48.136   1.7032   46.046   1.5844   69.380   1.2168   67.857   1.1576 1.522476 1.679442 
1 1 1    6    3   20 o  239.121   1.9488  572.100   6.6178  582.133   12.903  561.536   13.586  241.274   2.6592  236.967   2.8495 4.306824 3.897609 
1 1 1    6    3   21 o  233.948   2.3364  548.498   7.6106  557.080   13.626  537.641   17.240  236.025   2.8691  231.871   3.6883 4.154434 4.672774 
1 1 1    6    3   22 o  308.628   2.8860  952.377   12.110  951.740   20.607  953.285   29.371  308.503   3.3219  308.753   4.7202 -0.2502441 5.771990 
1 1 1    6    3   23 o  127.384   1.4113  163.535   2.4511  169.886   4.2382  154.824   5.8127  130.340   1.6158  124.428   2.3142 5.911865 2.822516 
1 1 1    6    3   24 o  166.729   1.6649  280.068   3.8177  292.210   6.7237  264.117   8.8329  170.941   1.9555  162.517   2.6952 8.424789 3.329872 
1 1 1    6    3   25 o  156.243   1.4771  244.806   3.2430  251.769   5.9910  236.588   7.0703  158.672   1.8767  153.814   2.2814 4.857941 2.954148 
1 1 1    6    3   26 o  146.791   1.6042  216.557   3.2723  224.121   5.8622  207.000   7.4070  149.707   1.9453  143.875   2.5515 5.831863 3.208448 
1 1 1    6    3   27 o   72.074   0.9807   52.014   1.0071   54.057   1.9706   49.878   2.0597   73.524   1.3281   70.625   1.4435 2.898972 1.961482 
1 1 1    6    3   28 o  275.709   2.3886  762.377   9.2688  787.607   17.280  733.184   19.993  280.643   3.0619  270.774   3.6670 9.869781 4.777231 
1 1 1    6    3   29 o  180.092   1.7131  324.801   4.3833  341.227   8.6349  307.866   8.9023  184.723   2.3226  175.461   2.5187 9.262253 3.426188 
1 1 1    6    3   30 o  186.313   1.7315  348.671   4.5380  366.003   8.4864  328.750   9.7539  191.312   2.2052  181.315   2.6701 9.997375 3.463016 
1 1 1    6    3   31 o  242.717   1.9671  590.716   6.7476  616.237   12.873  562.605   14.180  248.241   2.5795  237.193   2.9706 11.04814 3.934205 
1 1 1    6    3   32 o  137.389   1.5551  190.206   2.9241  197.870   5.0898  179.857   6.8723  140.666   1.7977  134.111   2.5381 6.555298 3.110288 
1 1 1    6    3   33 o  160.816   1.5365  258.894   3.4117  260.562   5.9811  256.680   7.9417  161.419   1.8421  160.212   2.4596 1.206894 3.072976 
1 1 1    6    3   34 o   71.563   1.3233   51.793   1.2959   54.691   2.2478   47.848   3.0598   73.953   1.5045   69.173   2.1775 4.780792 2.646663 
1 1 1    6    3   35 o   47.939   1.3602   23.096   0.8247   23.370   1.2774   22.597   2.3271   48.342   1.3036   47.537   2.3877 0.8055878 2.720394 
1 1 1    6    3   36 o  127.799   1.3035  163.837   2.3236  167.757   4.1887  158.953   5.2186  129.521   1.6070  126.077   2.0529 3.444183 2.607087 
1 1 1    6    3   37 o   78.942   1.0608   62.538   1.1744   64.395   2.1389   60.276   2.6043   80.247   1.3218   77.638   1.6595 2.609123 2.121597 
1 1 1    6    3   38 f   80.465   1.1032   64.709   1.2584   64.227   2.3469   65.267   2.7133   80.142   1.4511   80.788   1.6622 -0.6460876 2.206429 
1 1 1    6    3   39 o  203.465   1.6825  414.563   4.8308  422.209   9.0607  405.830   10.348  205.477   2.1931  201.452   2.5522 4.024918 3.365012 
1 1 1    6    3   40 o  218.151   1.8326  476.302   5.6415  481.465   10.546  470.364   12.130  219.423   2.3901  216.879   2.7788 2.544250 3.665290 
1 1 1    6    3   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   42 o  116.100   1.4135  134.893   2.3366  146.556   4.7333  123.523   4.6145  121.060   1.9394  111.141   2.0569 9.919426 2.827081 
1 1 1    6    3   43 o  183.266   1.8761  336.134   4.8351  338.811   8.8726  332.929   10.625  184.068   2.3946  182.463   2.8888 1.604782 3.752169 
1 1 1    6    3   44 o  261.608   2.4277  685.115   8.8870  691.237   16.101  677.572   19.835  262.914   3.0445  260.302   3.7824 2.611816 4.855456 
1 1 1    6    3   45 o  305.091   2.6905  931.961   11.542  943.956   21.280  917.745   25.221  307.239   3.4438  302.943   4.1345 4.295715 5.380923 
1 1 1    6    3   46 o   19.088   3.5511   3.6904   1.0717   4.3967   2.1092   2.9608   2.1785   20.968   4.5384   17.207   5.4631 3.761204 7.102287 
1 1 1    6    3   47 o  155.710   1.6597  243.114   3.6241  249.026   6.6247  235.974   8.0011  157.805   2.0852  153.615   2.5826 4.190918 3.319327 
1 1 1    6    3   48 o   63.268   1.6688   40.083   1.5146   41.105   2.9014   38.966   3.1688   64.113   2.2241   62.423   2.4885 1.690369 3.337619 
1 1 1    6    3   49 o  138.347   1.5385  191.605   2.9840  193.384   5.4166  189.423   6.6445  139.063   1.9341  137.631   2.3931 1.431534 3.076941 
1 1 1    6    3   50 o   80.934   1.6749   65.573   1.9363   66.821   3.6936   64.197   4.0699   81.744   2.2288   80.123   2.5007 1.621162 3.349849 
1 1 1    6    3   51 o  212.625   4.7200  451.132   13.523  447.480   22.350  456.729   34.243  211.537   5.2183  213.712   7.8666 -2.174927 9.440027 
1 1 1    6    3   52 o  125.166   1.8335  156.678   3.2753  157.092   6.3771  156.240   6.7336  125.336   2.5187  124.996   2.6651 0.3401947 3.666987 
1 1 1    6    3   53 o   40.812   2.4451   16.726   1.4585   15.685   3.0896   17.656   2.7628   39.605   3.7253   42.019   3.1681 -2.414219 4.890241 
1 1 1    6    3   54 o  122.075   1.7361  149.120   3.0170  146.981   6.3078  151.081   5.7830  121.236   2.5741  122.915   2.3303 -1.679115 3.472282 
1 1 1    6    3   55 o   34.708   3.2943   12.040   1.6985   12.101   3.8025   11.992   3.0697   34.786   5.0928   34.629   4.1800 0.1569176 6.588552 
1 1 1    6    3   56 o   54.207   2.3918   29.439   1.8445   28.955   4.2184   29.816   3.2777   53.810   3.7865   54.604   2.9231 -0.7946510 4.783551 
1 1 1    6    3   57 o   65.869   1.9191   43.400   1.7946   43.264   4.0105   43.511   3.2480   65.775   2.9811   65.963   2.4177 -0.1879120 3.838220 
1 1 1    6    3   58 o   51.723   2.4462   26.753   1.8457   29.410   3.7827   24.221   3.6045   54.231   3.3821   49.215   3.5350 5.015995 4.892345 
1 1 1    6    3   59 o   42.581   2.6615   18.032   1.6566   16.963   3.0103   19.339   3.6837   41.186   3.5054   43.977   4.0058 -2.790638 5.322987 
1 1 1    6    3   60 o   35.881   3.2073   12.870   1.7298   13.289   3.5253   12.467   3.3965   36.454   4.5511   35.309   4.5204 1.145298 6.414546 
1 1 1    6    3   61 o   54.218   2.2711   29.504   1.7824   31.420   3.4361   27.440   3.7035   56.054   2.9855   52.383   3.4232 3.671051 4.542195 
1 1 1    6    3   62 o   14.252   5.9269   2.0568   1.5272   2.7430   3.1886   1.4259   2.9311   16.562   7.7929   11.941   8.9323 4.620604 11.85386 
1 1 1    6    3   63 f   91.569   1.8432   83.796   2.4194   86.775   4.9710   80.972   4.7135   93.153   2.6310   89.984   2.5820 3.168556 3.686370 
1 1 1    6    3   64 o   97.232   1.9385   94.394   2.6962   91.082   5.1294   98.064   5.6840   95.437   2.6505   99.027   2.8295 -3.589966 3.877031 
1 1 1    6    3   65 o   35.126   3.8596   12.390   2.0569   13.675   4.0600   11.071   4.1689   36.980   5.1332   33.273   5.7652 3.707077 7.719288 
1 1 1    6    3   66 o   28.720   4.2070   8.2459   1.8779   8.1992   3.5550   8.2982   3.9808   28.634   5.6501   28.807   6.2348 -0.1723938 8.414026 
1 1 1    6    3   67 o   77.651   2.3425   60.309   2.6264   61.326   5.2087   59.276   5.2978   78.311   3.2579   76.991   3.3669 1.319878 4.685068 
1 1 1    6    3   68 o   27.097   5.1905   7.3692   2.2468   6.1296   4.3967   8.6646   4.5947   24.758   7.6862   29.436   6.9777 -4.677694 10.38099 
1 1 1    6    4    0 o  236.042   3.5621  557.159   16.943  557.159   16.943  557.159   16.943  236.042   3.5621  236.042   3.5621 -0.000000 0.000000 
1 1 1    6    4    1 o  236.890   2.3976  561.401   8.0302  557.862   17.240  564.487   15.032  236.191   3.6218  237.589   3.1426 -1.398270 4.795187 
1 1 1    6    4    2 o  320.909   2.8034  1028.58   12.711  1012.05   23.667  1047.76   27.459  318.127   3.6982  323.692   4.2142 -5.565125 5.606772 
1 1 1    6    4    3 o  211.431   1.8808  446.694   5.6284  441.528   10.576  452.569   12.031  210.126   2.5016  212.737   2.8092 -2.611069 3.761641 
1 1 1    6    4    4 o  193.372   1.5502  374.192   4.2538  381.203   8.2487  366.726   8.7834  195.244   2.1011  191.501   2.2797 3.743378 3.100301 
1 1 1    6    4    5 o  183.454   1.4584  336.553   3.8050  336.870   7.6149  336.236   7.6050  183.540   2.0629  183.367   2.0621 0.1727295 2.916811 
1 1 1    6    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   13 f   29.782   1.0669   8.8452   0.4591   7.7536   0.8714   10.061   0.9704   27.845   1.5231   31.719   1.4945 -3.873575 2.133876 
1 1 1    6    4   14 o  124.078   1.0824  153.960   1.9043  154.111   3.6342  153.794   4.0006  124.142   1.4552  124.014   1.6026 0.1276932 2.164699 
1 1 1    6    4   15 o  240.964   1.9912  580.717   6.7969  582.172   12.923  579.102   14.339  241.283   2.6632  240.645   2.9610 0.6369781 3.982484 
1 1 1    6    4   16 o  241.980   2.1738  586.009   7.4610  595.739   14.329  575.439   15.567  244.078   2.9179  239.883   3.2230 4.194534 4.347571 
1 1 1    6    4   17 o  275.319   2.4544  758.536   9.5736  767.912   18.230  748.166   20.161  277.112   3.2700  273.526   3.6609 3.585907 4.908736 
1 1 1    6    4   18 o  205.391   1.6876  421.003   4.8999  434.874   10.576  409.029   9.1300  208.536   2.5205  202.245   2.2447 6.291748 3.375140 
1 1 1    6    4   19 o  145.598   1.7030  212.001   3.5348  213.080   7.0010  210.901   7.1396  145.973   2.3787  145.225   2.4377 0.7481232 3.405930 
1 1 1    6    4   20 o  316.031   2.5397  997.970   11.375  1014.53   24.043  983.101   21.587  318.517   3.7521  313.544   3.4238 4.972626 5.079420 
1 1 1    6    4   21 o  150.158   1.3576  225.444   2.9010  230.409   5.8721  220.596   5.7335  151.792   1.9221  148.525   1.9178 3.267639 2.715193 
1 1 1    6    4   22 o  177.081   1.6156  313.391   4.0698  326.215   8.3477  301.191   7.9417  180.614   2.2963  173.549   2.2732 7.065506 3.231154 
1 1 1    6    4   23 o  109.400   1.1353  119.715   1.7649  118.918   3.6738  120.453   3.3965  109.049   1.6716  109.751   1.5366 -0.7014923 2.270597 
1 1 1    6    4   24 o  192.478   1.7978  370.866   4.9077  378.618   9.4172  362.428   10.249  194.581   2.4050  190.375   2.6730 4.205780 3.595697 
1 1 1    6    4   25 o  205.301   1.6557  421.277   4.8318  432.834   9.9123  410.286   9.4271  208.047   2.3687  202.555   2.3138 5.491409 3.311306 
1 1 1    6    4   26 o  199.945   1.8084  399.523   5.1432  414.881   10.566  384.956   10.021  203.686   2.5774  196.203   2.5374 7.483337 3.616778 
1 1 1    6    4   27 o  144.082   1.5428  207.646   3.1663  215.130   6.3474  200.197   6.3177  146.673   2.1481  141.491   2.2152 5.182068 3.085680 
1 1 1    6    4   28 o  282.136   2.4453  795.264   9.8080  831.138   20.270  761.633   19.003  288.295   3.4944  275.977   3.4216 12.31766 4.890591 
1 1 1    6    4   29 o  162.664   1.5213  264.515   3.5217  273.009   7.1693  256.314   6.9218  165.230   2.1554  160.098   2.1473 5.131897 3.042528 
1 1 1    6    4   30 o   58.456   1.0306   34.206   0.8613   35.490   1.6933   32.876   1.7527   59.574   1.4046   57.338   1.5086 2.236084 2.061263 
1 1 1    6    4   31 o  306.556   2.6193  939.420   11.420  964.534   23.320  915.319   22.379  310.569   3.7320  302.542   3.6762 8.027069 5.238554 
1 1 1    6    4   32 o  313.491   2.9718  982.426   13.258  1004.37   27.093  961.395   25.964  316.918   4.2460  310.064   4.1590 6.854492 5.943556 
1 1 1    6    4   33 o  169.051   1.5588  285.797   3.7505  291.200   7.5159  280.416   7.4862  170.646   2.1882  167.456   2.2206 3.189484 3.117522 
1 1 1    6    4   34 o   41.442   1.3164   17.247   0.7838   18.537   1.5151   15.864   1.6240   43.055   1.7249   39.829   1.9890 3.225765 2.632784 
1 1 1    6    4   35 o   51.510   1.1014   26.521   0.8141   25.499   1.5943   27.588   1.6636   50.496   1.5547   52.524   1.5605 -2.028145 2.202752 
1 1 1    6    4   36 o   75.018   1.0535   56.256   1.1283   57.612   2.3073   54.958   2.2082   75.903   1.5050   74.134   1.4747 1.768799 2.107039 
1 1 1    6    4   37 o   82.689   1.1368   68.403   1.3343   68.822   2.5152   67.930   2.8420   82.959   1.5023   82.420   1.7064 0.5388947 2.273522 
1 1 1    6    4   38 o   95.541   1.1435   91.352   1.5501   92.508   2.9410   90.062   3.2777   96.181   1.5169   94.901   1.7115 1.280022 2.286962 
1 1 1    6    4   39 o  326.892   2.7520  1068.21   12.739  1061.93   24.083  1075.25   27.043  325.873   3.6744  327.910   4.0980 -2.037170 5.504058 
1 1 1    6    4   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   41 o  166.007   5.2382  275.584   17.666  275.584   17.666  ?   ?   166.007   5.2382  ?   ?       ?      ? 
1 1 1    6    4   42 o  204.788   1.8191  419.449   5.2773  420.625   10.011  418.139   11.160  205.091   2.4263  204.484   2.7108 0.6068420 3.638112 
1 1 1    6    4   43 o  186.928   1.7049  349.447   4.5268  350.119   8.7339  348.723   9.3974  187.115   2.3195  186.741   2.4994 0.3734741 3.409844 
1 1 1    6    4   44 o  204.306   1.7555  417.450   5.1017  420.753   10.100  414.079   10.308  205.123   2.4474  203.489   2.5173 1.633377 3.510984 
1 1 1    6    4   45 o  157.744   1.5429  248.796   3.4651  252.105   7.0307  245.580   6.8327  158.778   2.1988  156.710   2.1651 2.068436 3.085805 
1 1 1    6    4   46 o  155.324   1.5035  241.233   3.3232  240.123   6.5059  242.391   6.7930  154.959   2.0852  155.689   2.1665 -0.7299805 3.006975 
1 1 1    6    4   47 o   61.897   1.4823   38.312   1.3195   38.055   2.6340   38.570   2.6439   61.689   2.0992   62.105   2.0933 -0.4159546 2.964595 
1 1 1    6    4   48 o  171.873   1.6470  295.406   4.0301  294.943   8.1101  295.864   8.0110  171.739   2.3451  172.007   2.3131 -0.2679138 3.293988 
1 1 1    6    4   49 o   42.972   2.1844   18.477   1.3730   18.121   2.8222   18.815   2.6736   42.569   3.1949   43.376   2.9796 -0.8065262 4.368717 
1 1 1    6    4   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   52 o   65.959   1.6343   43.517   1.5474   43.798   2.9806   43.214   3.2183   66.180   2.2148   65.737   2.4039 0.4428864 3.268657 
1 1 1    6    4   53 o  186.718   1.8203  348.593   4.8387  345.188   9.5360  352.100   9.8232  185.792   2.5488  187.643   2.5995 -1.850891 3.640601 
1 1 1    6    4   54 o   79.517   1.4759   63.237   1.6808   65.900   3.3866   60.613   3.3371   81.179   2.0598   77.854   2.1145 3.325020 2.951881 
1 1 1    6    4   55 o   73.431   1.5948   53.936   1.6809   55.582   3.3569   52.285   3.3668   74.553   2.2183   72.308   2.2918 2.245308 3.189565 
1 1 1    6    4   56 o   26.412   3.4443   7.2780   1.3344   8.9617   2.4360   5.2384   2.9509   29.936   3.8244   22.887   5.7294 7.048567 6.888566 
1 1 1    6    4   57 o   44.498   2.4732   19.867   1.6018   18.963   3.4361   20.656   3.0004   43.547   3.7812   45.449   3.1890 -1.902683 4.946405 
1 1 1    6    4   58 o   46.402   2.6220   21.510   1.7795   21.874   3.8124   21.191   3.3371   46.770   3.9121   46.034   3.4922 0.7362480 5.244018 
1 1 1    6    4   59 o   54.142   2.6605   29.128   2.0958   33.678   4.5551   25.251   3.8817   58.033   3.8002   50.250   3.7244 7.782314 5.320927 
1 1 1    6    4   60 o   67.692   2.3786   45.675   2.2986   47.264   5.1691   44.402   4.1392   68.749   3.6618   66.635   3.0367 2.113838 4.757159 
1 1 1    6    4   61 o   38.403   3.8074   14.841   2.1403   14.141   4.9809   15.369   3.7530   37.604   6.1242   39.203   4.5255 -1.598682 7.614795 
1 1 1    6    4   62 o   17.403   7.0371   3.2536   2.1229   1.7032   4.3472   4.7333   4.1491   13.051   11.547   21.756   8.0472 -8.705539 14.07428 
1 1 1    6    4   63 o   59.282   2.4390   35.144   2.1042   35.262   4.1986   35.025   4.2184   59.382   3.4359   59.182   3.4627 0.2004471 4.878020 
1 1 1    6    4   64 o   41.215   3.7969   16.990   2.3566   16.735   4.7532   17.240   4.6739   40.909   5.4469   41.521   5.2912 -0.6126709 7.593784 
1 1 1    6    4   65 o   65.664   2.5441   43.127   2.4259   40.996   4.8126   45.294   4.8918   64.028   3.6539   67.301   3.5411 -3.272438 5.088284 
1 1 1    6    4   66 f   32.171   4.8216   10.405   2.4121   11.457   4.7036   9.2984   4.9512   33.848   6.3521   30.493   7.2554 3.355103 9.643112 
1 1 1    6    4   67 o   51.913   3.1919   27.063   2.4324   24.479   4.9710   29.539   4.7631   49.476   4.7916   54.350   4.2182 -4.873676 6.383782 
1 1 1    6    5    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    9 o  288.696   4.3322  833.456   25.202  833.456   25.202  ?   ?   288.696   4.3322  ?   ?       ?      ? 
1 1 1    6    5   10 o  181.640   1.2896  329.836   3.3210  332.196   6.9416  327.671   6.3672  182.262   1.8944  181.017   1.7503 1.245712 2.579222 
1 1 1    6    5   11 o  158.911   1.1752  252.506   2.6512  253.155   5.4760  251.897   5.1393  159.108   1.7116  158.713   1.6109 0.3956909 2.350469 
1 1 1    6    5   12 o  249.446   1.9521  623.906   6.8908  656.698   13.309  588.698   14.289  256.261   2.5837  242.631   2.9270 13.63016 3.904193 
1 1 1    6    5   13 o  259.415   2.0038  674.397   7.3617  705.150   14.250  641.527   15.230  265.547   2.6696  253.284   2.9889 12.26277 4.007522 
1 1 1    6    5   14 o  361.291   2.5148  1305.21   12.912  1321.60   26.063  1289.11   25.588  363.539   3.5671  359.042   3.5458 4.496338 5.029654 
1 1 1    6    5   15 f  199.956   1.7272  399.816   4.9139  401.275   9.8826  398.374   9.7737  200.318   2.4517  199.593   2.4336 0.7255096 3.454440 
1 1 1    6    5   16 o   30.680   0.9779   9.4241   0.4331   9.8232   0.8516   9.0112   0.8813   31.342   1.3303   30.019   1.4337 1.323320 1.955842 
1 1 1    6    5   17 o   19.740   1.4158   3.9759   0.4038   3.2480   0.8714   4.6046   0.7526   18.022   2.2741   21.458   1.6873 -3.436197 2.831693 
1 1 1    6    5   18 o  187.136   1.6073  349.025   4.2400  364.953   9.3281  335.751   7.7734  191.038   2.4260  183.235   2.1090 7.802383 3.214577 
1 1 1    6    5   19 f  399.587   3.0254  1596.65   17.188  1609.79   34.579  1583.66   34.173  401.222   4.2863  397.953   4.2707 3.269928 6.050756 
1 1 1    6    5   20 o  125.479   1.2234  157.431   2.1855  158.934   4.4363  155.973   4.3075  126.069   1.7474  124.889   1.7128 1.179810 2.446825 
1 1 1    6    5   21 o  171.891   1.5483  295.461   3.7876  298.617   7.6050  292.329   7.5456  172.805   2.1866  170.976   2.1926 1.829071 3.096568 
1 1 1    6    5   22 o  107.236   1.2258  114.986   1.8739  116.650   3.7827  113.353   3.7134  108.005   1.7372  106.467   1.7299 1.537506 2.451597 
1 1 1    6    5   23 f  249.557   1.9448  622.665   6.9003  633.704   14.022  611.969   13.586  251.735   2.7698  247.380   2.7309 4.354874 3.889694 
1 1 1    6    5   24 o  106.973   1.0343  114.259   1.5683  117.522   3.3470  111.382   2.9509  108.407   1.5329  105.538   1.3889 2.869659 2.068518 
1 1 1    6    5   25 o  350.011   2.6589  1224.91   13.230  1243.84   26.796  1206.45   26.132  352.681   3.7786  347.340   3.7416 5.341461 5.317710 
1 1 1    6    5   26 o  132.423   1.2201  175.201   2.2962  180.164   4.7829  170.618   4.4165  134.225   1.7700  130.621   1.6798 3.604324 2.440176 
1 1 1    6    5   27 f   79.353   0.9796   62.916   1.1080   65.504   2.2875   60.484   2.1488   80.935   1.4010   77.771   1.3694 3.163406 1.959141 
1 1 1    6    5   28 o  137.226   1.2182  188.277   2.3786  192.513   4.8225  184.155   4.6937  138.749   1.7271  135.704   1.7185 3.045212 2.436427 
1 1 1    6    5   29 o   89.918   1.1215   80.866   1.4383   82.784   2.8717   78.942   2.8816   90.986   1.5646   88.849   1.6071 2.136475 2.242957 
1 1 1    6    5   30 o   97.218   1.1928   93.827   1.6433  107.302   3.6045   82.537   3.0202  103.587   1.7255   90.850   1.6473 12.73727 2.385530 
1 1 1    6    5   31 o  233.278   2.0567  544.041   6.8258  558.634   13.883  529.927   13.428  236.354   2.9189  230.202   2.8983 6.152969 4.113388 
1 1 1    6    5   32 o  128.922   1.3698  165.906   2.5046  171.569   5.3572  160.934   4.7036  130.984   2.0293  126.860   1.8405 4.124657 2.739602 
1 1 1    6    5   33 o  101.557   1.1783  103.161   1.7054  104.530   3.3668  101.757   3.4559  102.240   1.6335  100.875   1.6987 1.365082 2.356647 
1 1 1    6    5   34 o  147.576   1.4572  217.801   3.0623  220.833   6.1197  214.763   6.1296  148.605   2.0450  146.548   2.0766 2.056625 2.914489 
1 1 1    6    5   35 o  168.865   1.6003  285.156   3.8471  287.982   7.7041  282.337   7.6843  169.700   2.2549  168.029   2.2712 1.671265 3.200502 
1 1 1    6    5   36 o  203.828   1.8645  415.451   5.4091  421.248   10.873  409.712   10.764  205.243   2.6319  202.413   2.6417 2.829910 3.728968 
1 1 1    6    5   37 o  222.345   2.0167  494.369   6.3821  495.704   12.794  493.041   12.734  222.644   2.8549  222.045   2.8493 0.5990143 4.033434 
1 1 1    6    5   38 o   95.595   1.2933   91.384   1.7651   91.360   3.5253   91.409   3.5352   95.582   1.8266   95.608   1.8312 -0.2589417E-01 2.586514 
1 1 1    6    5   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   40 o  179.754   5.6193  323.115   20.518  323.115   20.518  ?   ?   179.754   5.6193  ?   ?       ?      ? 
1 1 1    6    5   41 o   68.644   1.2491   47.095   1.2272   44.254   2.3964   50.076   2.5152   66.524   1.7774   70.765   1.7554 -4.241158 2.498115 
1 1 1    6    5   42 o   30.771   2.1574   9.4834   0.9827   8.4666   1.9409   10.526   1.9904   29.097   3.1632   32.444   2.9347 -3.346844 4.314871 
1 1 1    6    5   43 o  179.959   1.7586  323.932   4.4831  325.225   8.4765  322.482   9.5162  180.340   2.3350  179.578   2.6303 0.7621155 3.517245 
1 1 1    6    5   44 o  165.961   1.6039  275.459   3.7684  275.891   7.1000  274.970   8.0308  166.100   2.1237  165.822   2.4041 0.2774506 3.207771 
1 1 1    6    5   45 o   73.694   1.3843   54.056   1.4455   51.512   2.6241   57.176   3.2183   71.772   1.8054   75.615   2.0989 -3.843056 2.768572 
1 1 1    6    5   46 o  110.374   1.3777  121.804   2.1661  121.245   4.1887  122.404   4.4858  110.111   1.8859  110.636   2.0090 -0.5248413 2.755499 
1 1 1    6    5   47 o   89.417   1.3960   79.913   1.7837   77.912   3.4757   82.022   3.6639   88.268   1.9474   90.566   2.0007 -2.297951 2.791954 
1 1 1    6    5   48 o  143.511   1.4739  205.899   3.0030  204.811   5.7236  207.099   6.3177  143.112   1.9859  143.909   2.1786 -0.7969513 2.947864 
1 1 1    6    5   49 o   63.456   4.0455   40.708   3.7282   44.967   6.9812   35.827   8.0011   67.057   5.0177   59.856   6.3472 7.201729 8.090960 
1 1 1    6    5   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   51 o   45.149   2.0586   20.385   1.3563   20.340   2.7529   20.429   2.6736   45.099   2.9552   45.198   2.8668 -0.9869766E-01 4.117228 
1 1 1    6    5   52 o   91.473   1.4740   83.674   1.9285   84.517   3.8619   82.834   3.8520   91.933   2.0769   91.013   2.0922 0.9201736 2.948018 
1 1 1    6    5   53 f   50.950   1.8049   25.958   1.3292   25.944   2.5449   25.974   2.7826   50.936   2.4397   50.965   2.6605 -0.2915192E-01 3.609768 
1 1 1    6    5   54 o   82.513   1.4712   68.076   1.7365   68.376   3.5748   67.792   3.3767   82.690   2.1340   82.336   2.0257 0.3540268 2.942332 
1 1 1    6    5   55 o   88.857   1.4705   78.971   1.8690   80.378   3.7134   77.546   3.7629   89.654   2.0476   88.060   2.1113 1.593628 2.941089 
1 1 1    6    5   56 o   77.891   1.6671   60.670   1.8641   60.078   3.7134   61.266   3.7431   77.510   2.3595   78.273   2.3556 -0.7627869 3.334112 
1 1 1    6    5   57 o   91.323   1.6155   83.423   2.1115   85.200   4.1887   81.616   4.2580   92.304   2.2418   90.341   2.3267 1.962639 3.230927 
1 1 1    6    5   58 o   88.665   1.5773   78.595   2.0021   77.249   3.9313   79.992   4.0798   87.891   2.2087   89.438   2.2524 -1.546822 3.154632 
1 1 1    6    5   59 o   23.428   4.5874   5.5203   1.7140   5.8919   3.2282   5.0997   3.6540   24.273   5.9262   22.583   7.0041 1.690701 9.174831 
1 1 1    6    5   60 o   44.688   2.5385   20.015   1.6603   20.795   3.1787   19.161   3.4757   45.602   3.3614   43.773   3.8048 1.828136 5.076940 
1 1 1    6    5   61 o   73.074   1.8793   53.492   1.9722   56.196   3.8619   50.671   4.0303   74.964   2.5331   71.183   2.7768 3.780800 3.758562 
1 1 1    6    5   62 o   13.196   8.7688   2.5646   1.9309   0.2278   4.0699   4.6739   3.6738   4.7724   15.958   21.619   7.2731 -16.84691 17.53764 
1 1 1    6    5   63 o   94.262   2.4743   89.714   3.2488   82.982   7.4466   94.924   5.7632   91.095   3.9995   97.429   2.9141 -6.334641 4.948505 
1 1 1    6    5   64 o  113.789   2.0135  129.401   3.2675  130.969   6.9218  127.998   6.1890  114.442   2.9852  113.136   2.7029 1.305359 4.027061 
1 1 1    6    5   65 o   23.163   6.2512   5.5481   2.3344   4.3670   5.3374   6.4663   4.1491   20.897   10.255   25.429   7.1524 -4.531588 12.50249 
1 1 1    6    5   66 o   27.603   5.2671   7.6233   2.3302   7.7437   4.5353   7.4961   4.7928   27.827   7.2139   27.379   7.6765 0.4484253 10.53416 
1 1 1    6    5   67 o   62.655   2.9662   39.263   2.7156   39.798   5.3869   38.718   5.4760   63.085   4.1341   62.224   4.2548 0.8613548 5.932431 
1 1 1    6    6    0 f  556.800   9.9670  3100.26  111.986  3100.26  111.986  3100.26  111.986  556.800   9.9670  556.800   9.9670 -0.000000 0.000000 
1 1 1    6    6    1 o  166.342   1.1280  276.690   2.6662  278.416   5.3572  274.980   5.3077  166.858   1.5977  165.825   1.5927 1.032867 2.255960 
1 1 1    6    6    2 o  237.256   1.7518  563.210   5.9039  544.345   11.903  581.776   11.715  233.312   2.5370  241.200   2.4163 -7.888321 3.503550 
1 1 1    6    6    3 o  334.330   2.2531  1117.65   10.681  1120.74   22.221  1114.79   20.567  334.775   3.3025  333.885   3.0659 0.8900452 4.506262 
1 1 1    6    6    4 o  217.359   1.7548  472.523   5.4093  470.701   11.299  474.196   10.378  216.956   2.5885  217.760   2.3699 -0.8041077 3.509513 
1 1 1    6    6    5 o  144.110   1.3275  207.585   2.6757  208.525   6.0108  206.831   4.8225  144.404   2.0664  143.816   1.6669 0.5875092 2.654979 
1 1 1    6    6    6 o  155.050   1.4362  239.145   3.0896  249.986   7.2090  231.013   5.4067  158.109   2.2635  151.991   1.7683 6.118332 2.872386 
1 1 1    6    6    7 o  443.129   3.6546  1966.73   22.785  1926.91   49.492  2000.70   42.224  438.966   5.6016  447.292   4.6953 -8.326324 7.309175 
1 1 1    6    6    8 f  218.577   1.9355  478.866   5.9600  463.878   12.843  491.842   11.120  215.378   2.9612  221.775   2.4931 -6.396912 3.870992 
1 1 1    6    6    9 o   90.725   0.9420   82.542   1.2036   79.576   2.6043   85.091   2.2379   89.205   1.4480   92.245   1.2052 -3.039757 1.883909 
1 1 1    6    6   10 o  130.653   1.1595  170.801   2.1524  167.400   4.4165  174.035   4.1986  129.383   1.6956  131.922   1.5818 -2.539032 2.318918 
1 1 1    6    6   11 o  434.625   3.2839  1889.58   20.088  1881.76   43.719  1896.23   37.164  433.793   5.0102  435.457   4.2465 -1.664368 6.567740 
1 1 1    6    6   12 o  364.182   2.8726  1324.15   14.789  1359.76   31.826  1293.23   27.628  368.749   4.2905  359.616   3.8210 9.133392 5.745274 
1 1 1    6    6   13 o  133.606   1.1193  178.430   2.1078  179.441   4.5848  177.570   3.9015  133.956   1.7005  133.255   1.4560 0.7004089 2.238674 
1 1 1    6    6   14 o  193.404   1.6736  370.173   4.5560  423.853   10.269  327.364   8.1893  205.877   2.4790  180.932   2.2491 24.94489 3.347220 
1 1 1    6    6   15 o  139.311   1.3067  193.233   2.5413  201.375   5.8127  186.908   4.5155  141.907   2.0335  136.714   1.6416 5.192505 2.613413 
1 1 1    6    6   16 o  204.376   1.6852  417.276   4.8747  424.873   10.407  410.583   9.1696  206.124   2.5093  202.629   2.2502 3.495804 3.370424 
1 1 1    6    6   17 o  208.178   1.6007  432.849   4.7199  443.588   10.021  423.288   8.9221  210.615   2.3658  205.740   2.1570 4.875626 3.201461 
1 1 1    6    6   18 o  197.663   2.5749  354.823   6.3592  526.204   20.072  275.346   9.3083  229.391   4.3341  165.936   2.7815 63.45573 5.149895 
1 1 1    6    6   19 o  196.957   1.5115  387.667   4.2213  393.729   8.8627  382.154   8.0606  198.426   2.2208  195.488   2.0509 2.938705 3.022941 
1 1 1    6    6   20 o   66.902   0.8714   44.770   0.8318   45.749   1.6537   43.779   1.6735   67.638   1.2116   66.165   1.2528 1.472740 1.742831 
1 1 1    6    6   21 o  195.987   1.5764  384.065   4.3933  387.947   8.9122  380.292   8.6646  196.964   2.2495  195.011   2.2091 1.952820 3.152837 
1 1 1    6    6   22 o  125.263   1.1290  156.902   2.0125  157.706   4.0600  156.111   3.9907  125.581   1.6062  124.945   1.5869 0.6363754 2.257910 
1 1 1    6    6   23 o   98.038   1.1161   96.125   1.5596   97.341   3.0995   94.895   3.1391   98.661   1.5584   97.414   1.5981 1.247429 2.232183 
1 1 1    6    6   24 o  252.108   2.1815  635.573   7.8251  637.883   15.735  633.289   15.567  252.564   3.0961  251.652   3.0741 0.9112549 4.362993 
1 1 1    6    6   25 o  125.465   1.1065  157.364   1.9743  159.785   4.0501  155.062   3.8520  126.406   1.5920  124.524   1.5372 1.882370 2.213021 
1 1 1    6    6   26 o  356.945   2.8278  1274.29   14.325  1279.41   27.667  1268.80   29.707  357.689   3.8468  356.202   4.1459 1.486969 5.655650 
1 1 1    6    6   27 o  156.343   1.4769  244.333   3.2859  250.333   6.7237  238.598   6.4267  158.219   2.1107  154.466   2.0665 3.752762 2.953888 
1 1 1    6    6   28 o   56.768   0.9211   32.235   0.7473   32.619   1.4656   31.836   1.5250   57.113   1.2689   56.424   1.3356 0.6890221 1.842259 
1 1 1    6    6   29 o  201.809   1.6275  407.272   4.6714  407.791   9.3281  406.751   9.3578  201.938   2.2966  201.681   2.3068 0.2576141 3.255052 
1 1 1    6    6   30 o   43.504   0.9870   18.897   0.6136   18.468   1.1487   19.389   1.3170   42.974   1.3163   44.033   1.4709 -1.058445 1.973906 
1 1 1    6    6   31 o  119.440   1.1528  142.680   1.9539  143.120   3.7332  142.199   4.0996  119.632   1.5502  119.247   1.7067 0.3855209 2.305685 
1 1 1    6    6   32 o  131.036   1.1763  171.719   2.1933  173.342   4.3571  170.074   4.4165  131.659   1.6444  130.412   1.6824 1.246918 2.352573 
1 1 1    6    6   33 o  114.683   1.2708  131.509   2.0764  130.712   4.0798  132.336   4.2283  114.329   1.7705  115.037   1.8234 -0.7080383 2.541529 
1 1 1    6    6   34 o  126.584   1.3221  160.243   2.3837  160.835   4.7135  159.637   4.8225  126.821   1.8449  126.347   1.8942 0.4732742 2.644207 
1 1 1    6    6   35 o  147.212   1.2940  216.710   2.7107  217.368   5.4562  216.061   5.3869  147.434   1.8389  146.990   1.8211 0.4439545 2.588079 
1 1 1    6    6   36 o   38.464   2.0037   14.946   1.1125   13.140   2.3667   16.547   2.0993   36.250   3.1293   40.678   2.5034 -4.428089 4.007437 
1 1 1    6    6   37 o  105.262   1.3518  110.776   2.0280  109.956   3.9313  111.650   4.1887  104.860   1.8581  105.664   1.9638 -0.8043289 2.703525 
1 1 1    6    6   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   39 o  205.529   1.8652  422.419   5.4561  421.951   10.853  422.892   10.972  205.415   2.6250  205.643   2.6506 -0.2288513 3.730440 
1 1 1    6    6   40 o  122.582   1.3125  150.268   2.2922  150.705   4.5452  149.823   4.6244  122.762   1.8375  122.402   1.8747 0.3594818 2.625015 
1 1 1    6    6   41 o  105.765   1.2423  111.959   1.8711  107.986   3.8025  115.809   3.6837  103.916   1.8138  107.614   1.6981 -3.698235 2.484641 
1 1 1    6    6   42 o   32.434   1.8942   10.552   0.8989   10.011   1.8914   11.041   1.7131   31.641   2.8596   33.228   2.4849 -1.587584 3.788391 
1 1 1    6    6   43 o   51.462   1.4387   26.488   1.0657   26.598   2.0597   26.370   2.2082   51.573   1.9596   51.352   2.1069 0.2212830 2.877353 
1 1 1    6    6   44 o   57.419   1.5620   32.954   1.2900   32.579   2.4756   33.361   2.6935   57.078   2.1289   57.759   2.2864 -0.6812172 3.124063 
1 1 1    6    6   45 f  187.975   1.6616  353.317   4.4409  352.149   8.6646  354.546   9.1102  187.656   2.2946  188.294   2.4038 -0.6374207 3.323175 
1 1 1    6    6   46 o  121.578   1.3203  147.788   2.2868  146.080   4.4957  149.556   4.6541  120.864   1.8457  122.293   1.8883 -1.429428 2.640513 
1 1 1    6    6   47 o   77.799   1.4216   60.478   1.5822   58.919   3.0499   62.157   3.2876   76.759   1.9616   78.840   2.0581 -2.081047 2.843214 
1 1 1    6    6   48 o   84.783   5.5803   71.882   9.7737   71.882   9.7737  ?   ?    84.783   5.5803  ?   ?       ?      ? 
1 1 1    6    6   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   50 o   15.121   5.8456   2.3390   1.5525   2.6836   2.8321   1.9211   3.4361   16.382   7.1038   13.860   9.2854 2.521296 11.69114 
1 1 1    6    6   51 o   39.454   2.5130   15.549   1.4631   15.012   2.8123   16.131   3.0499   38.745   3.4735   40.163   3.6326 -1.418056 5.026045 
1 1 1    6    6   52 o   73.933   1.4987   54.643   1.5888   52.364   3.1193   57.008   3.2381   72.363   2.1241   75.504   2.1147 -3.140823 2.997305 
1 1 1    6    6   53 f   60.053   1.9069   36.077   1.6504   35.777   3.4559   36.352   3.1589   59.814   2.8223   60.292   2.5651 -0.4781914 3.813787 
1 1 1    6    6   54 o  134.000   1.6547  179.582   3.1587  178.798   6.5059  180.323   6.1395  133.715   2.4110  134.284   2.2669 -0.5690155 3.309324 
1 1 1    6    6   55 o   75.609   1.8282   57.166   1.9872   57.186   4.0501   57.147   3.9015   75.622   2.6321   75.595   2.5379 0.2619934E-01 3.656343 
1 1 1    6    6   56 o   38.710   2.3115   15.003   1.3167   15.676   2.5944   14.309   2.6736   39.592   3.1510   37.827   3.3828 1.765099 4.623010 
1 1 1    6    6   57 o   81.230   1.5353   65.967   1.7869   67.346   3.6342   64.633   3.5154   82.065   2.1851   80.395   2.1574 1.670113 3.070666 
1 1 1    6    6   58 o   46.082   2.6088   21.242   1.7676   20.607   3.5451   21.874   3.5253   45.395   3.7498   46.770   3.6280 -1.375259 5.217614 
1 1 1    6    6   59 o   37.040   3.1157   13.724   1.6929   13.685   3.8520   13.754   3.0202   36.993   4.8840   37.087   3.8699 -0.9357071E-01 6.231335 
1 1 1    6    6   60 o   63.750   2.4777   40.568   2.2706   41.481   5.0007   39.808   4.1590   64.406   3.7717   63.093   3.2141 1.312561 4.955424 
1 1 1    6    6   61 o   48.597   3.2922   23.985   2.3076   20.716   5.0799   26.707   4.2283   45.515   5.2749   51.679   3.9407 -6.163963 6.584359 
1 1 1    6    6   62 o   13.425   14.185   4.2922   2.7608   7.2090   4.3571  -0.7526   7.5357   26.849   7.1593   0.0000   27.451 26.84949 28.36951 
1 1 1    6    6   63 o  120.409   1.9748  145.223   3.3907  139.228   7.0010  150.853   6.5752  117.995   2.9303  122.822   2.6482 -4.827492 3.949588 
1 1 1    6    6   64 o   32.548   3.9018   10.592   1.9479   10.853   3.9511   10.338   3.8421   32.944   5.5321   32.153   5.5037 0.7910156 7.803569 
1 1 1    6    6   65 o   34.443   3.8092   11.862   2.0000   11.388   3.9511   12.348   4.0501   33.746   5.4190   35.140   5.3548 -1.394382 7.618376 
1 1 1    6    6   66 o   31.912   4.9617   10.174   2.4719   10.338   5.2978   10.031   4.6343   32.153   7.3893   31.672   6.6235 0.4809628 9.923374 
1 1 1    6    7    0 o  154.206   1.5176  237.796   4.7036  237.796   4.7036  237.796   4.7036  154.206   1.5176  154.206   1.5176 -0.000000 0.000000 
1 1 1    6    7    1 o   90.115   0.6897   81.196   0.8836   82.160   1.7923   80.259   1.7428   90.642   0.9834   89.587   0.9675 1.054916 1.379486 
1 1 1    6    7    2 o  237.577   1.5848  564.427   5.3498  564.259   10.714  564.596   10.685  237.541   2.2447  237.612   2.2378 -0.7084656E-01 3.169592 
1 1 1    6    7    3 o  305.209   2.0916  931.446   9.0592  928.875   17.567  934.183   18.706  304.775   2.8684  305.644   3.0449 -0.8695374 4.183206 
1 1 1    6    7    4 o   56.514   0.7000   31.916   0.5640   30.490   1.0992   33.421   1.1586   55.217   0.9865   57.811   0.9935 -2.593266 1.400088 
1 1 1    6    7    5 o  319.290   2.3559  1019.99   10.679  1038.26   20.864  1000.84   21.874  322.220   3.2215  316.360   3.4385 5.860077 4.711837 
1 1 1    6    7    6 o   57.102   0.8290   31.789   0.6443   37.263   1.6438   28.261   1.0596   61.043   1.3319   53.162   0.9874 7.881710 1.657965 
1 1 1    6    7    7 o  310.071   2.3495  961.448   10.358  959.097   20.746  963.791   20.686  309.693   3.3315  310.450   3.3139 -0.7568970 4.699025 
1 1 1    6    7    8 o  103.318   0.9953  106.789   1.4630  112.333   2.9410  101.302   2.9113  105.987   1.3785  100.649   1.4360 5.338509 1.990569 
1 1 1    6    7    9 o  373.594   2.7900  1395.63   14.818  1381.38   29.380  1410.14   29.895  371.669   3.9317  375.519   3.9597 -3.849976 5.580080 
1 1 1    6    7   10 o   35.477   0.6958   12.573   0.3536   12.091   0.6833   13.091   0.7328   34.772   0.9690   36.181   0.9989 -1.409580 1.391641 
1 1 1    6    7   11 o  208.781   1.5182  435.851   4.5044  438.785   9.1597  433.012   8.8627  209.472   2.1751  208.089   2.1187 1.382584 3.036460 
1 1 1    6    7   12 o  131.316   1.0261  172.441   1.9161  171.668   3.8322  173.213   3.8322  131.022   1.4544  131.610   1.4479 -0.5881805 2.052241 
1 1 1    6    7   13 o  138.440   1.1170  191.408   2.1908  186.938   4.1392  196.434   4.6541  136.725   1.5054  140.155   1.6506 -3.429779 2.234019 
1 1 1    6    7   14 o  163.422   1.2222  267.035   2.8389  269.623   5.7632  264.523   5.5949  164.202   1.7456  162.642   1.7110 1.560287 2.444329 
1 1 1    6    7   15 o  121.816   0.9717  148.351   1.6827  150.883   3.4361  145.922   3.2975  122.834   1.3908  120.798   1.3573 2.036301 1.943322 
1 1 1    6    7   16 o  128.222   1.0472  164.458   1.9075  166.162   3.7233  162.667   3.9114  128.904   1.4362  127.541   1.5243 1.363083 2.094328 
1 1 1    6    7   17 o  210.326   1.7473  442.328   5.2136  443.341   10.903  441.400   9.9915  210.557   2.5733  210.095   2.3646 0.4613953 3.494677 
1 1 1    6    7   18 o  179.255   1.9351  306.050   4.6312  400.513   12.556  250.848   7.3377  200.128   3.1128  158.382   2.2998 41.74640 3.870230 
1 1 1    6    7   19 o  236.584   1.7350  559.718   5.8350  559.644   11.645  559.793   11.695  236.568   2.4486  236.599   2.4586 -0.3138733E-01 3.469964 
1 1 1    6    7   20 o  294.467   2.1033  867.116   8.8032  864.599   17.656  869.619   17.557  294.041   2.9871  294.893   2.9620 -0.8525085 4.206681 
1 1 1    6    7   21 o  211.827   1.8905  448.695   5.6983  447.420   11.289  449.995   11.507  211.523   2.6518  212.131   2.6950 -0.6077118 3.780914 
1 1 1    6    7   22 o   18.208   1.1408   3.3369   0.3043   2.9311   0.6239   3.7233   0.5941   17.120   1.7341   19.296   1.4826 -2.175375 2.281511 
1 1 1    6    7   23 o  100.138   0.8860  100.224   1.2613   98.281   2.4459  102.292   2.6043   99.137   1.2260  101.139   1.2794 -2.002472 1.771999 
1 1 1    6    7   24 o  127.002   1.1124  161.268   2.0094  162.924   4.0996  159.676   3.9412  127.642   1.5959  126.363   1.5500 1.278717 2.224706 
1 1 1    6    7   25 o   33.551   1.1247   11.276   0.5430   11.566   1.0299   10.952   1.1487   34.009   1.4818   33.094   1.6922 0.9149399 2.249304 
1 1 1    6    7   26 o   77.759   0.9133   60.462   1.0122   60.316   1.9904   60.613   2.0597   77.663   1.2710   77.854   1.3117 -0.1910172 1.826518 
1 1 1    6    7   27 o  236.067   1.9575  556.954   6.5414  562.902   13.923  551.683   12.338  237.256   2.9162  234.879   2.6120 2.376312 3.914959 
1 1 1    6    7   28 o  127.629   1.1740  162.928   2.1297  161.746   4.3868  164.043   4.1392  127.179   1.7131  128.079   1.6058 -0.9000092 2.348048 
1 1 1    6    7   29 o  308.726   2.5266  953.365   11.050  948.274   23.271  957.968   21.043  307.941   3.7555  309.511   3.3809 -1.570068 5.053147 
1 1 1    6    7   30 o  123.281   1.3820  151.956   2.4280  149.655   4.7829  154.329   4.9314  122.334   1.9395  124.229   1.9692 -1.895630 2.763920 
1 1 1    6    7   31 f   55.861   1.1720   31.157   0.9328   31.866   2.0201   30.549   1.7329   56.450   1.7618   55.271   1.5460 1.178844 2.343950 
1 1 1    6    7   32 o  131.376   1.4607  172.527   2.7265  174.064   5.7335  171.133   5.1988  131.934   2.1553  130.818   1.9722 1.115555 2.921400 
1 1 1    6    7   33 o   50.341   1.2601   24.886   0.8852   28.578   2.1488   22.300   1.5052   53.459   1.9734   47.223   1.5677 6.235611 2.520266 
1 1 1    6    7   34 o  155.770   1.4073  242.633   3.1099  242.876   6.5257  242.411   5.9414  155.845   2.0798  155.695   1.8965 0.1493835 2.814621 
1 1 1    6    7   35 f  153.489   1.6663  235.659   3.6376  233.608   7.5258  237.579   7.0406  152.842   2.4424  154.136   2.2672 -1.293533 3.332541 
1 1 1    6    7   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   38 o  168.546   1.7599  284.141   4.2050  283.001   8.9122  285.159   7.9615  168.226   2.6283  168.867   2.3411 -0.6403961 3.519792 
1 1 1    6    7   39 o   67.476   1.4692   45.468   1.4198   46.987   2.9905   44.095   2.7034   68.547   2.1477   66.404   2.0052 2.142624 2.938322 
1 1 1    6    7   40 o   55.009   1.1603   30.264   0.9159   29.826   1.8418   30.697   1.8220   54.613   1.6610   55.405   1.6206 -0.7920609 2.320611 
1 1 1    6    7   41 o   59.993   1.1977   36.011   1.0298   34.926   2.0795   37.075   2.0399   59.098   1.7339   60.889   1.6527 -1.790878 2.395377 
1 1 1    6    7   42 o   90.574   1.4682   82.130   1.8964   79.823   3.9313   84.279   3.6639   89.344   2.1736   91.804   1.9743 -2.459923 2.936394 
1 1 1    6    7   43 o   79.520   1.4454   63.186   1.6359   63.970   3.5154   62.504   3.0598   79.981   2.1682   79.059   1.9120 0.9215012 2.890862 
1 1 1    6    7   44 o  150.533   1.3961  226.528   2.9866  228.755   6.1989  224.458   5.7632  151.247   2.0356  149.819   1.9112 1.427490 2.792171 
1 1 1    6    7   45 o  128.568   1.5034  165.435   2.7511  160.983   5.6444  169.668   5.3671  126.879   2.2051  130.257   2.0442 -3.377365 3.006871 
1 1 1    6    7   46 o   23.725   3.7490   5.8526   1.3441   7.5753   2.5746   3.9709   2.8123   27.523   4.3357   19.927   6.1174 7.596308 7.498083 
1 1 1    6    7   47 o  123.514   6.3431  152.556   16.072  152.556   16.072  ?   ?   123.514   6.3431  ?   ?       ?      ? 
1 1 1    6    7   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   49 o   32.549   2.5285   10.612   1.2254   9.7935   2.4558   11.427   2.4459   31.295   3.7044   33.804   3.4424 -2.509869 5.056993 
1 1 1    6    7   50 o   65.612   1.4660   43.059   1.3814   44.115   2.7529   41.996   2.7727   66.419   2.0410   64.804   2.1051 1.614883 2.932055 
1 1 1    6    7   51 o   34.949   2.4663   12.298   1.2694   13.824   2.4855   10.705   2.5944   37.180   3.2044   32.718   3.7500 4.462582 4.932596 
1 1 1    6    7   52 o   67.423   1.6675   45.689   1.6014   48.631   3.0301   42.392   3.3965   69.736   2.1398   65.109   2.5581 4.626434 3.335011 
1 1 1    6    7   53 o   90.621   1.5401   81.993   1.9931   78.793   3.8025   85.517   4.1887   88.766   2.1167   92.475   2.2377 -3.709824 3.080180 
1 1 1    6    7   54 o   95.568   1.6336   91.192   2.1620   90.399   3.7530   92.271   5.0997   95.078   1.9536   96.058   2.6188 -0.9791718 3.267211 
1 1 1    6    7   55 o  129.215   1.6169  166.844   2.9684  164.697   5.6147  169.252   6.2979  128.334   2.1692  130.097   2.3984 -1.762604 3.233811 
1 1 1    6    7   56 o   44.222   2.5244   19.583   1.6274   19.904   3.0301   19.211   3.5154   44.614   3.2757   43.830   3.8418 0.7837410 5.048765 
1 1 1    6    7   57 o   53.069   2.1396   28.194   1.6487   30.440   3.3173   25.974   3.2777   55.172   2.9286   50.965   3.1201 4.207748 4.279238 
1 1 1    6    7   58 o   61.901   1.9710   38.318   1.7591   38.322   3.3668   38.312   3.6837   61.905   2.6621   61.897   2.9074 0.7999420E-02 3.942038 
1 1 1    6    7   59 o   58.455   1.9285   34.152   1.6298   33.500   3.1589   34.847   3.3668   57.879   2.6674   59.031   2.7860 -1.151936 3.857036 
1 1 1    6    7   60 o   45.645   2.8079   20.833   1.8910   20.706   3.7332   20.963   3.8322   45.504   3.9322   45.786   4.0094 -0.2820244 5.615819 
1 1 1    6    7   61 o   82.028   1.9994   67.266   2.3497   66.901   4.4561   67.673   4.9710   81.793   2.6801   82.264   2.9679 -0.4708023 3.998883 
1 1 1    6    7   62 o   91.100   2.0696   83.001   2.7072   83.438   5.3077   82.546   5.5255   91.344   2.8605   90.855   2.9916 0.4891434 4.139122 
1 1 1    6    7   63 o   74.957   2.3669   56.189   2.5643   55.958   5.1988   56.414   5.0601   74.805   3.3977   75.109   3.2962 -0.3038483 4.733832 
1 1 1    6    7   64 o   94.328   1.9950   88.974   2.7007   91.340   5.4463   86.646   5.3572   95.572   2.8081   93.084   2.8345 2.487991 3.989926 
1 1 1    6    7   65 o   29.172   4.9135   8.5561   2.2354   8.9716   4.1095   8.0606   4.9017   29.953   6.2152   28.391   7.6120 1.561472 9.827054 
1 1 1    6    8    0 o  119.014   1.3157  141.644   3.1490  141.644   3.1490  141.644   3.1490  119.014   1.3157  119.014   1.3157 -0.000000 0.000000 
1 1 1    6    8    1 o  182.739   1.2536  333.926   3.2553  336.395   6.5455  331.483   6.4762  183.411   1.7758  182.067   1.7699 1.343887 2.507190 
1 1 1    6    8    2 o  248.526   1.6496  617.650   5.8251  619.841   11.665  615.464   11.635  248.966   2.3318  248.085   2.3340 0.8805695 3.299233 
1 1 1    6    8    3 o   81.249   0.8745   65.994   1.0122   63.692   1.9904   68.376   2.0597   79.807   1.2374   82.690   1.2362 -2.882408 1.749096 
1 1 1    6    8    4 o  258.848   1.7285  670.017   6.3572  667.581   12.665  672.472   12.764  258.376   2.4394  259.321   2.4495 -0.9449158 3.456996 
1 1 1    6    8    5 o   78.233   0.7842   61.140   0.8727   63.583   1.8121   58.870   1.6834   79.739   1.1283   76.727   1.0893 3.012505 1.568319 
1 1 1    6    8    6 o  196.802   1.3614  387.310   3.8075  385.174   7.6050  389.452   7.6249  196.258   1.9280  197.345   1.9225 -1.086838 2.722738 
1 1 1    6    8    7 o  138.896   1.0986  193.009   2.1681  197.058   4.2679  188.829   4.4066  140.377   1.5120  137.415   1.5941 2.962234 2.197151 
1 1 1    6    8    8 o  111.481   0.9567  124.264   1.5173  122.047   3.0004  126.533   3.0697  110.475   1.3497  112.487   1.3563 -2.011909 1.913463 
1 1 1    6    8    9 o  297.585   2.0856  885.563   8.8205  883.621   17.606  887.513   17.676  297.258   2.9469  297.911   2.9520 -0.6538696 4.171132 
1 1 1    6    8   10 o  117.116   1.0087  137.155   1.6808  137.990   3.3965  136.336   3.3272  117.469   1.4369  116.763   1.4162 0.7060089 2.017500 
1 1 1    6    8   11 o  204.447   1.6220  417.987   4.7160  415.842   9.4172  420.139   9.4469  203.922   2.2961  204.973   2.2916 -1.051041 3.243999 
1 1 1    6    8   12 o  158.621   1.2020  251.579   2.7104  254.640   5.4859  248.590   5.3572  159.574   1.7098  157.667   1.6898 1.907181 2.403924 
1 1 1    6    8   13 o   71.530   0.7676   51.148   0.7820   53.681   1.5943   48.710   1.5349   73.267   1.0800   69.793   1.0911 3.474777 1.535221 
1 1 1    6    8   14 o  152.532   1.2370  232.662   2.6836  231.261   5.3671  234.063   5.3671  152.073   1.7545  152.991   1.7441 -0.9186249 2.473927 
1 1 1    6    8   15 o  272.017   2.0763  739.785   8.0288  752.919   16.319  727.064   15.804  274.394   2.9577  269.641   2.9148 4.752472 4.152655 
1 1 1    6    8   16 o  119.465   0.9650  142.513   1.6329  138.941   3.0796  146.546   3.4757  117.873   1.2992  121.056   1.4272 -3.182968 1.929952 
1 1 1    6    8   17 o   96.211   1.0973   92.552   1.5049   94.152   3.0499   90.993   2.9707   97.032   1.5591   95.390   1.5446 1.641624 2.194688 
1 1 1    6    8   18 o  309.102   2.2167  955.437   9.7390  954.067   19.458  956.810   19.498  308.880   3.1339  309.323   3.1358 -0.4436951 4.433350 
1 1 1    6    8   19 o  140.532   1.5103  196.607   3.0116  223.141   6.4564  173.411   5.6444  149.379   2.1457  131.686   2.1260 17.69339 3.020525 
1 1 1    6    8   20 o  420.124   3.4248  1765.01   20.465  1754.38   40.729  1775.74   41.135  418.853   4.8340  421.395   4.8528 -2.542084 6.849645 
1 1 1    6    8   21 o  142.156   1.2461  202.054   2.5108  201.524   4.7730  202.643   5.2978  141.959   1.6713  142.353   1.8488 -0.3935699 2.492219 
1 1 1    6    8   22 o   69.190   0.8280   47.876   0.8168   48.106   1.6141   47.640   1.6537   69.358   1.1540   69.022   1.1877 0.3363342 1.656018 
1 1 1    6    8   23 o  143.885   1.2239  207.030   2.5053  207.980   5.0106  206.079   5.0106  144.215   1.7269  143.555   1.7347 0.6606903 2.447711 
1 1 1    6    8   24 o   47.362   0.7854   22.428   0.5322   22.023   1.0497   22.845   1.0794   46.929   1.1053   47.796   1.1161 -0.8676720 1.570808 
1 1 1    6    8   25 o  198.128   1.4872  392.551   4.1881  392.155   8.4765  392.937   8.2784  198.029   2.1288  198.227   2.0772 -0.1974335 2.974314 
1 1 1    6    8   26 o  289.658   2.2408  839.035   9.2288  836.347   18.557  841.695   18.359  289.197   3.1908  290.120   3.1470 -0.9230347 4.481585 
1 1 1    6    8   27 o   88.632   1.1547   78.751   1.4532   74.912   3.0301   82.289   2.7925   86.552   1.7331   90.713   1.5263 -4.161736 2.309424 
1 1 1    6    8   28 o   47.871   0.8237   22.914   0.5644   22.379   1.1190   23.459   1.1388   47.307   1.1682   48.434   1.1617 -1.127373 1.647499 
1 1 1    6    8   29 o   97.861   1.0491   95.884   1.4598   99.321   2.8519   92.281   2.9905   99.660   1.4207   96.063   1.5441 3.597237 2.098263 
1 1 1    6    8   30 o   26.795   1.3468   7.1844   0.5270   6.3672   1.0299   8.0408   1.0794   25.233   1.9642   28.356   1.8433 -3.122816 2.693671 
1 1 1    6    8   31 o   86.571   1.0605   74.947   1.3096   74.516   2.6241   75.377   2.6142   86.322   1.5068   86.820   1.4927 -0.4975739 2.121010 
1 1 1    6    8   32 o   64.456   1.0312   41.546   0.9506   41.303   1.9013   41.788   1.9013   64.267   1.4625   64.644   1.4542 -0.3763962 2.062464 
1 1 1    6    8   33 o  205.217   1.6599  421.095   4.8437  424.813   9.8331  417.485   9.5459  206.110   2.3718  204.325   2.3228 1.785370 3.319707 
1 1 1    6    8   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8   36 o   75.751   1.0435   57.356   1.1281   56.137   2.1983   58.642   2.3172   74.924   1.4529   76.578   1.4983 -1.653641 2.087080 
1 1 1    6    8   37 o  124.252   1.4636  154.675   2.5865  144.892   5.2483  164.182   5.0997  120.371   2.1606  128.133   1.9748 -7.762383 2.927150 
1 1 1    6    8   38 o   61.833   1.0353   38.224   0.9157   36.748   1.8022   39.748   1.8617   60.620   1.4687   63.046   1.4595 -2.426231 2.070586 
1 1 1    6    8   39 o  121.965   1.1973  148.701   2.0781  146.367   4.0501  151.160   4.2679  120.982   1.6624  122.947   1.7236 -1.964813 2.394659 
1 1 1    6    8   40 o   80.921   1.0185   65.458   1.1755   63.059   2.3073   67.950   2.3964   79.409   1.4397   82.432   1.4410 -3.022591 2.036941 
1 1 1    6    8   41 o  103.239   1.2795  106.566   1.8822  105.966   3.6540  107.203   3.8817  102.940   1.7598  103.539   1.8579 -0.5994797 2.558998 
1 1 1    6    8   42 o  113.251   1.2292  127.773   1.9597  133.554   4.3670  123.067   3.5550  115.565   1.8742  110.936   1.5909 4.629837 2.458337 
1 1 1    6    8   43 o  116.183   1.2427  134.979   2.0570  134.465   4.0699  135.505   4.1590  115.959   1.7418  116.406   1.7729 -0.4474640 2.485379 
1 1 1    6    8   44 o   89.683   1.4375   80.464   1.8392   81.279   3.5451   79.586   3.8223   90.155   1.9451   89.211   2.1172 0.9440536 2.875050 
1 1 1    6    8   45 o   64.723   2.3857   41.889   2.2403   42.976   4.5155   40.818   4.4462   65.556   3.3580   63.889   3.3897 1.667671 4.771383 
1 1 1    6    8   46 o  156.013   5.2291  243.127   10.925  242.213   17.755  244.589   28.400  155.632   5.6033  156.393   8.8304 -0.7616577 10.45815 
1 1 1    6    8   47 o  136.093   1.5874  185.224   3.0785  185.690   6.0405  184.739   6.2781  136.268   2.1987  135.919   2.2902 0.3492584 3.174772 
1 1 1    6    8   48 o   46.594   1.3367   21.710   0.8986   21.459   1.7923   21.964   1.8022   46.323   1.8958   46.865   1.8849 -0.5419388 2.673356 
1 1 1    6    8   49 o   39.282   2.1626   15.462   1.2446   16.309   2.4360   14.576   2.5449   40.385   2.9111   38.179   3.1989 2.205753 4.325164 
1 1 1    6    8   50 o   91.248   1.1677   83.225   1.5177   82.269   2.9212   84.260   3.1589   90.702   1.5963   91.793   1.7048 -1.090652 2.335489 
1 1 1    6    8   51 o   76.832   1.6407   59.025   1.8093   58.493   3.5649   59.573   3.6738   76.481   2.2961   77.183   2.3443 -0.7024078 3.281432 
1 1 1    6    8   52 f   86.218   1.3322   74.656   1.6085   71.565   3.5946   77.160   2.9113   84.596   2.0985   87.840   1.6418 -3.244591 2.664462 
1 1 1    6    8   53 o   39.280   2.7214   15.524   1.5705   16.785   2.9905   14.131   3.3074   40.969   3.5002   37.591   4.1681 3.378117 5.442871 
1 1 1    6    8   54 o  109.647   1.3273  119.552   2.0506  127.612   4.5947  113.056   3.7035  112.966   2.0157  106.328   1.7275 6.637932 2.654683 
1 1 1    6    8   55 f   79.022   1.5879   62.443   1.7997   62.068   3.5847   62.821   3.6144   78.783   2.2431   79.260   2.2482 -0.4761963 3.175821 
1 1 1    6    8   56 o   69.775   1.8830   48.488   1.8565   47.017   3.2975   50.383   4.2481   68.569   2.3638   70.981   2.9319 -2.412621 3.766083 
1 1 1    6    8   57 o   33.940   3.4410   11.470   1.7624   9.9618   3.3074   13.190   3.7728   31.562   4.8646   36.318   4.8679 -4.755693 6.881913 
1 1 1    6    8   58 o   12.406   7.2715   1.5360   1.7984   1.4755   3.3965   1.6042   3.8223   12.147   9.9257   12.666   10.629 -0.5188169 14.54306 
1 1 1    6    8   59 o   53.681   2.4269   28.789   1.8980   28.063   3.6441   29.578   3.9610   52.975   3.3345   54.386   3.5271 -1.411190 4.853827 
1 1 1    6    8   60 o   23.058   4.6456   5.4781   1.6601   6.3474   2.9707   4.3769   3.7629   25.194   5.3315   20.921   7.6093 4.273174 9.291251 
1 1 1    6    8   61 o   18.455   5.2808   3.5374   1.6039   4.9809   3.2480   2.1290   3.1688   22.318   6.3681   14.591   8.4258 7.726800 10.56155 
1 1 1    6    8   62 o   71.078   2.1957   50.519   2.2551   49.453   4.4759   51.601   4.5452   70.323   3.1135   71.834   3.0969 -1.511589 4.391429 
1 1 1    6    8   63 o  110.380   1.9553  121.865   3.0892  123.671   6.1098  120.017   6.2484  111.207   2.7139  109.552   2.8156 1.655182 3.910621 
1 1 1    6    8   64 o   10.265   9.5508   1.0624   2.2538   0.9902   5.1294   1.1190   4.0204   9.9511   14.787   10.578   12.092 -0.6270638 19.10154 
1 1 1    6    9    0 f  177.529   1.7401  315.164   6.2088  315.164   6.2088  315.164   6.2088  177.529   1.7401  177.529   1.7401 -0.000000 0.000000 
1 1 1    6    9    1 o  147.516   1.0238  217.608   2.1463  217.051   4.2778  218.170   4.3075  147.326   1.4447  147.706   1.4510 -0.3792725 2.047619 
1 1 1    6    9    2 o  247.631   1.6401  613.210   5.7706  616.256   11.566  610.176   11.517  248.245   2.3187  247.018   2.3202 1.227646 3.280225 
1 1 1    6    9    3 o  262.234   1.7500  687.627   6.5202  681.573   12.923  693.792   13.160  261.069   2.4633  263.399   2.4864 -2.329895 3.500040 
1 1 1    6    9    4 o   66.602   0.7298   44.206   0.6903   47.789   1.4755   41.055   1.2972   69.130   1.0591   64.074   1.0044 5.055130 1.459595 
1 1 1    6    9    5 o  113.393   0.8981  128.560   1.4479  130.048   2.9410  127.117   2.8519  114.039   1.2823  112.746   1.2577 1.292465 1.796132 
1 1 1    6    9    6 o  159.027   1.1259  252.898   2.5449  253.373   5.0898  252.422   5.0898  159.177   1.5908  158.878   1.5938 0.2988892 2.251896 
1 1 1    6    9    7 o  100.860   0.7734  101.727   1.1090  101.628   2.2082  101.826   2.2280  100.811   1.0894  100.909   1.0980 -0.9817505E-01 1.546710 
1 1 1    6    9    8 o  112.449   0.8855  126.445   1.4159  126.771   2.8618  126.127   2.8024  112.592   1.2638  112.306   1.2408 0.2861938 1.771072 
1 1 1    6    9    9 o  116.114   0.8399  134.822   1.3863  135.445   2.7925  134.207   2.7529  116.381   1.1936  115.848   1.1821 0.5330124 1.679895 
1 1 1    6    9   10 o  135.788   1.0540  184.384   2.0348  184.294   4.1095  184.472   4.0303  135.755   1.5052  135.820   1.4757 -0.6564331E-01 2.107912 
1 1 1    6    9   11 o  185.500   1.3576  344.098   3.5793  344.643   7.2387  343.564   7.0802  185.646   1.9395  185.355   1.9002 0.2909241 2.715170 
1 1 1    6    9   12 o   86.669   0.8451   75.159   1.0422   72.456   2.0993   77.823   2.0696   85.121   1.2243   88.217   1.1653 -3.096321 1.690249 
1 1 1    6    9   13 o  204.333   1.4737  417.500   4.2801  413.534   8.4963  421.526   8.6250  203.355   2.0784  205.311   2.0898 -1.955429 2.947397 
1 1 1    6    9   14 f  124.192   1.1092  154.150   1.9592  158.389   4.0303  150.140   3.8124  125.853   1.5911  122.532   1.5459 3.320946 2.218472 
1 1 1    6    9   15 o  142.396   1.1077  202.766   2.2429  202.989   4.5056  202.544   4.4660  142.474   1.5725  142.318   1.5605 0.1564636 2.215367 
1 1 1    6    9   16 o   71.161   0.9318   49.839   0.9257   44.264   1.6042   57.444   2.1884   66.531   1.1949   75.792   1.4302 -9.260712 1.863661 
1 1 1    6    9   17 o   90.097   0.8493   81.171   1.0891   81.437   2.2082   80.913   2.1488   90.243   1.2153   89.951   1.1866 0.2912598 1.698538 
1 1 1    6    9   18 f   47.744   0.9020   22.815   0.6162   23.518   1.2081   22.082   1.2576   48.496   1.2300   46.992   1.3196 1.503704 1.803921 
1 1 1    6    9   19 f  215.427   1.6993  464.010   5.2052  455.748   10.269  472.503   10.556  213.483   2.3917  217.371   2.4147 -3.888763 3.398642 
1 1 1    6    9   20 o   60.382   0.7388   36.462   0.6362   36.025   1.2774   36.896   1.2675   60.021   1.0549   60.742   1.0345 -0.7215881 1.477504 
1 1 1    6    9   21 o  138.712   1.2357  192.488   2.4311  190.750   5.0898  194.077   4.6541  138.112   1.8305  139.312   1.6605 -1.199326 2.471450 
1 1 1    6    9   22 f  121.624   1.0614  147.919   1.8368  146.476   3.6540  149.378   3.6936  121.027   1.5003  122.220   1.5018 -1.192780 2.122796 
1 1 1    6    9   23 o  127.529   1.1656  162.729   2.1136  166.727   4.1590  158.597   4.2976  129.123   1.6006  125.935   1.6949 3.187462 2.331191 
1 1 1    6    9   24 o  215.954   1.9396  466.334   5.9607  463.393   11.804  469.334   12.041  215.266   2.7244  216.641   2.7615 -1.375626 3.879208 
1 1 1    6    9   25 o   26.156   1.1866   6.8380   0.4527   6.6742   0.8813   7.0109   0.9308   25.835   1.6528   26.478   1.7030 -0.6435966 2.373162 
1 1 1    6    9   26 o  139.704   1.2274  195.265   2.4384  201.999   4.8522  188.463   4.9017  142.126   1.6969  137.282   1.7738 4.844742 2.454739 
1 1 1    6    9   27 o  289.494   2.1675  837.706   8.9017  828.762   17.092  847.428   18.577  287.882   2.9533  291.106   3.1734 -3.223907 4.335093 
1 1 1    6    9   28 o  117.651   1.0824  138.367   1.8099  139.921   3.7530  136.921   3.4955  118.288   1.5759  117.013   1.4842 1.275146 2.164810 
1 1 1    6    9   29 o   64.016   0.8320   40.971   0.7594   40.630   1.4755   41.333   1.5646   63.741   1.1471   64.290   1.2055 -0.5491409 1.664026 
1 1 1    6    9   30 f   13.907   3.6243   1.9295   0.8421   1.7131   1.6042   2.1686   1.7725   13.089   5.1249   14.726   5.1261 -1.637652 7.248521 
1 1 1    6    9   31 o  184.428   2.6096  339.052   6.7189  331.542   11.873  348.842   15.477  182.083   3.2316  186.773   4.0984 -4.690033 5.219248 
1 1 1    6    9   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9   33 o   20.913   3.9232   4.2294   1.2758   3.0103   2.1587   5.9910   3.1193   17.350   5.3853   24.476   5.7067 -7.126122 7.846488 
1 1 1    6    9   34 o  172.149   1.6254  296.348   3.9827  296.914   8.0606  295.795   7.8724  172.312   2.3233  171.987   2.2736 0.3249817 3.250703 
1 1 1    6    9   35 o  145.253   1.1994  210.986   2.4781  211.387   4.9512  210.585   4.9611  145.391   1.6929  145.115   1.6994 0.2761078 2.398705 
1 1 1    6    9   36 o  170.202   1.4608  289.679   3.5375  291.903   7.1099  287.477   7.0406  170.852   2.0682  169.551   2.0637 1.300339 2.921696 
1 1 1    6    9   37 o  151.826   1.3463  230.502   2.9087  227.052   5.7830  233.994   5.8523  150.682   1.9069  152.969   1.9011 -2.286041 2.692647 
1 1 1    6    9   38 o  143.777   1.3966  206.703   2.8590  205.019   5.6543  208.426   5.7830  143.185   1.9610  144.370   1.9891 -1.184616 2.793269 
1 1 1    6    9   39 o   54.272   1.0980   29.443   0.8520   29.212   1.6240   29.697   1.7923   54.048   1.4820   54.495   1.6204 -0.4470253 2.195933 
1 1 1    6    9   40 o   81.407   1.3372   66.269   1.5567   66.118   3.0598   66.425   3.1688   81.313   1.8602   81.502   1.9213 -0.1885376 2.674330 
1 1 1    6    9   41 f   35.224   1.2879   12.439   0.6560   13.438   1.2972   11.417   1.3269   36.657   1.7286   33.790   1.9095 2.867531 2.575751 
1 1 1    6    9   42 o   62.432   1.1922   38.929   1.0649   37.590   2.0399   40.392   2.2280   61.310   1.6416   63.555   1.7293 -2.244328 2.384417 
1 1 1    6    9   43 o   83.537   1.5231   69.798   1.8217   68.970   3.6936   70.604   3.5946   83.048   2.1948   84.026   2.1124 -0.9779510 3.046184 
1 1 1    6    9   44 o  197.994   5.3322  392.016   21.399  392.016   21.399  ?   ?   197.994   5.3322  ?   ?       ?      ? 
1 1 1    6    9   45 o   0.0000   14.960  -5.4463   2.2379  -5.4463   2.2379  ?   ?    0.0000   14.960  ?   ?       ?      ? 
1 1 1    6    9   46 o   47.854   2.0805   22.906   1.4507   21.993   2.8915   23.825   2.9113   46.897   2.9877   48.811   2.8963 -1.914097 4.161083 
1 1 1    6    9   47 o   25.591   2.2409   6.6529   0.8443   7.6942   1.6042   5.4958   1.7824   27.738   2.7548   23.443   3.5351 4.295168 4.481727 
1 1 1    6    9   48 o  144.705   1.4165  209.380   2.9183  210.674   5.9117  208.119   5.7632  145.146   2.0224  144.263   1.9838 0.8827667 2.832949 
1 1 1    6    9   49 o   23.262   1.9424   5.4691   0.6647   6.0009   1.2378   4.8522   1.4358   24.497   2.4081   22.028   3.0483 2.468987 3.884711 
1 1 1    6    9   50 o   81.824   1.5828   66.923   1.8559   64.791   3.6342   69.148   3.7926   80.493   2.2267   83.156   2.2500 -2.662445 3.165512 
1 1 1    6    9   51 o  112.552   1.1782  126.691   1.8885  127.355   3.7233  126.008   3.8322  112.852   1.6378  112.253   1.6942 0.5982666 2.356371 
1 1 1    6    9   52 o   93.307   1.2563   87.062   1.6734   87.052   3.3272   87.072   3.3668   93.302   1.7663   93.312   1.7869 -0.1061249E-01 2.512581 
1 1 1    6    9   53 o   96.071   1.2226   92.291   1.6759   93.558   3.3767   91.043   3.3272   96.725   1.7300   95.416   1.7279 1.309036 2.445122 
1 1 1    6    9   54 o   65.581   1.3084   43.015   1.2303   43.590   2.4459   42.432   2.4756   66.023   1.8270   65.140   1.8733 0.8833160 2.616721 
1 1 1    6    9   55 o   71.448   1.7692   51.160   1.8062   49.354   3.8322   52.770   3.4163   70.252   2.6765   72.643   2.3146 -2.390800 3.538492 
1 1 1    6    9   56 o   68.272   1.2429   46.597   1.2151   45.620   2.3865   47.611   2.4756   67.543   1.7441   69.001   1.7712 -1.457687 2.485759 
1 1 1    6    9   57 o  103.217   1.2514  106.556   1.8414  107.520   3.6243  105.560   3.7431  103.692   1.7331  102.742   1.8057 0.9497833 2.502884 
1 1 1    6    9   58 o   87.364   1.3401   76.331   1.6735   77.397   3.3371   75.258   3.3569   87.976   1.8766   86.752   1.9137 1.224144 2.680258 
1 1 1    6    9   59 o   54.039   1.4471   29.133   1.1205   28.123   2.0894   30.301   2.4162   53.031   1.9347   55.047   2.1526 -2.015709 2.894247 
1 1 1    6    9   60 o   22.378   2.1547   5.0094   0.7239   4.1293   1.3863   5.9711   1.5151   20.321   3.1647   24.436   2.9250 -4.115250 4.309423 
1 1 1    6    9   61 o   70.828   1.5180   50.144   1.5153   49.977   2.7232   50.354   3.4163   70.695   1.9005   70.960   2.3677 -0.2656326 3.036079 
1 1 1    6    9   62 o   57.909   2.7489   33.658   2.2495   34.361   3.9313   32.718   5.2582   58.619   3.2625   57.199   4.4252 1.419296 5.497817 
1 1 1    6    9   63 o   32.435   4.1377   10.497   2.0354   10.308   3.6540   10.734   4.5947   32.107   5.2596   32.763   6.3891 -0.6563988 8.275469 
1 1 1    6   10    0 o   26.720   1.2316   7.1396   0.6734   7.1396   0.6734   7.1396   0.6734   26.720   1.2316   26.720   1.2316 -0.000000 0.000000 
1 1 1    6   10    1 o  158.136   1.1059  250.069   2.4854  249.808   4.9413  250.333   5.0007  158.053   1.5555  158.219   1.5725 -0.1659393 2.211878 
1 1 1    6   10    2 o  113.064   0.8455  127.830   1.3591  129.613   2.7331  126.067   2.7034  113.848   1.1941  112.280   1.1975 1.567734 1.691061 
1 1 1    6   10    3 o   78.739   0.6653   62.000   0.7451   63.217   1.4953   60.791   1.4854   79.509   0.9348   77.968   0.9468 1.540588 1.330522 
1 1 1    6   10    4 o   53.518   0.6566   28.687   0.5001   26.400   1.0001   30.975   1.0001   51.381   0.9642   55.655   0.8914 -4.274193 1.313119 
1 1 1    6   10    5 o   59.773   0.6286   35.728   0.5336   35.718   1.1190   35.738   1.0199   59.765   0.9289   59.781   0.8471 -0.1656723E-01 1.257154 
1 1 1    6   10    6 o  114.406   0.9281  130.893   1.5101  131.900   3.0103  129.880   3.0301  114.848   1.3032  113.965   1.3218 0.8828583 1.856154 
1 1 1    6   10    7 o  214.548   1.4430  460.298   4.3990  457.808   8.7438  462.819   8.8527  213.964   2.0336  215.132   2.0478 -1.167709 2.885998 
1 1 1    6   10    8 o   99.292   0.8517   98.590   1.2031   98.331   2.4261   98.846   2.3865   99.162   1.2158   99.421   1.1930 -0.2593002 1.703405 
1 1 1    6   10    9 o  176.158   1.2213  310.315   3.0573  311.094   6.1296  309.539   6.0999  176.379   1.7291  175.937   1.7251 0.4412842 2.442510 
1 1 1    6   10   10 o   84.616   0.8097   71.601   0.9753   71.476   1.9706   71.723   1.9310   84.543   1.1575   84.689   1.1325 -0.1462860 1.619343 
1 1 1    6   10   11 o  127.238   1.1005  162.012   1.9896  166.350   3.9015  157.498   4.0600  128.977   1.5037  125.498   1.6073 3.478821 2.201019 
1 1 1    6   10   12 o  140.124   1.1193  196.353   2.2305  195.464   4.4759  197.236   4.4462  139.808   1.5917  140.441   1.5741 -0.6324768 2.238578 
1 1 1    6   10   13 o  130.251   1.0956  169.646   2.0294  170.074   4.1293  169.232   3.9907  130.412   1.5737  130.089   1.5249 0.3231049 2.191284 
1 1 1    6   10   14 o   75.004   1.2539   56.935   1.3220   69.772   2.6538   44.194   2.6340   83.530   1.5737   66.479   1.9524 17.05095 2.507720 
1 1 1    6   10   15 o  139.231   1.2606  193.859   2.4978  192.948   5.0205  194.760   4.9710  138.906   1.7956  139.557   1.7698 -0.6507721 2.521142 
1 1 1    6   10   16 o  103.740   1.0272  107.621   1.5175  108.015   3.0202  107.223   3.0499  103.930   1.4430  103.549   1.4624 0.3818207 2.054454 
1 1 1    6   10   17 o   46.587   0.7284   21.702   0.4852   22.152   0.9803   21.260   0.9605   47.066   1.0302   46.109   1.0301 0.9565010 1.456829 
1 1 1    6   10   18 o   25.758   1.1348   6.6351   0.4249   6.6247   0.8912   6.6445   0.8120   25.739   1.6767   25.777   1.5297 -0.3844261E-01 2.269604 
1 1 1    6   10   19 o   72.758   1.0008   52.930   1.0395   52.364   2.0498   53.513   2.1092   72.363   1.4027   73.152   1.4277 -0.7893906 2.001516 
1 1 1    6   10   20 o  177.710   1.4836  315.809   3.7505  314.055   7.4862  317.570   7.5159  177.216   2.0997  178.205   2.0965 -0.9890747 2.967155 
1 1 1    6   10   21 o  113.846   1.5637  126.181   2.4754  159.141   6.0108  103.104   4.2085  126.151   2.3603  101.540   2.0516 24.61126 3.127310 
1 1 1    6   10   22 o  236.468   1.9519  559.065   6.5469  556.763   12.527  561.585   13.715  235.958   2.6396  236.978   2.8762 -1.019699 3.903898 
1 1 1    6   10   23 o   70.242   0.9268   49.477   0.9249   52.305   1.7923   46.462   1.9112   72.322   1.2287   68.163   1.3878 4.158752 1.853546 
1 1 1    6   10   24 o  167.760   1.3942  281.430   3.3271  282.456   6.6940  280.416   6.6148  168.064   1.9798  167.456   1.9636 0.6079865 2.788440 
1 1 1    6   10   25 f   46.598   0.9771   21.683   0.6526   20.221   1.2576   23.261   1.3566   44.967   1.3773   48.229   1.3865 -3.261951 1.954287 
1 1 1    6   10   26 o  204.256   1.6557  417.211   4.8101  420.516   9.6251  413.911   9.6152  205.065   2.3336  203.448   2.3495 1.616837 3.311456 
1 1 1    6   10   27 o   62.410   0.9553   38.960   0.8506   39.204   1.6438   38.699   1.7626   62.613   1.2992   62.208   1.4009 0.4045982 1.910638 
1 1 1    6   10   28 o  121.112   2.8959  148.335   4.6656  154.111   7.6942  139.436   11.853  124.142   3.0612  118.083   4.9166 6.058586 5.791755 
1 1 1    6   10   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10   31 f   38.497   1.4104   14.906   0.7815   16.369   1.5151   13.348   1.6141   40.458   1.8310   36.536   2.1459 3.922699 2.820877 
1 1 1    6   10   32 o  115.896   1.0535  134.247   1.7365  131.207   3.3767  137.465   3.5748  114.546   1.4646  117.245   1.5147 -2.699982 2.106978 
1 1 1    6   10   33 o   61.888   0.9623   38.260   0.8502   39.610   1.7725   37.015   1.6339   62.936   1.3928   60.840   1.3283 2.096066 1.924624 
1 1 1    6   10   34 o   50.419   0.9765   25.426   0.7055   26.370   1.4160   24.489   1.4061   51.352   1.3607   49.486   1.4009 1.865826 1.952992 
1 1 1    6   10   35 o  225.622   1.7193  509.044   5.5155  511.687   11.091  506.429   10.972  226.205   2.4383  225.040   2.4247 1.165253 3.438693 
1 1 1    6   10   36 o   60.438   1.0182   36.481   0.8730   37.124   1.9013   35.936   1.6141   60.930   1.5407   59.946   1.3315 0.9830627 2.036350 
1 1 1    6   10   37 o  154.087   1.5242  237.429   3.3445  236.380   6.6841  238.480   6.6940  153.747   2.1586  154.428   2.1524 -0.6812134 3.048310 
1 1 1    6   10   38 o  120.071   1.1716  144.192   2.0027  146.268   3.9808  142.090   4.0303  120.941   1.6347  119.201   1.6787 1.740135 2.343139 
1 1 1    6   10   39 o  166.797   1.3410  278.203   3.1806  277.475   6.2781  278.951   6.4465  166.576   1.8739  167.018   1.9188 -0.4422913 2.682081 
1 1 1    6   10   40 o  144.227   1.5287  207.985   3.1408  205.703   6.1890  210.337   6.3771  143.423   2.1416  145.030   2.1821 -1.606613 3.057491 
1 1 1    6   10   41 o   59.324   1.0463   35.193   0.8887   35.193   1.7923   35.193   1.7626   59.324   1.4919   59.324   1.4674 0.000000 2.092632 
1 1 1    6   10   42 o  127.928   5.6238  163.657   14.705  163.657   14.705  ?   ?   127.928   5.6238  ?   ?       ?      ? 
1 1 1    6   10   43 f   59.825   1.2652   35.646   1.0561   34.767   1.8418   36.827   2.4756   58.964   1.5417   60.685   2.0065 -1.721447 2.530411 
1 1 1    6   10   44 o  138.834   1.3350  192.720   2.6385  189.314   5.2087  196.216   5.3473  137.592   1.8800  140.077   1.8959 -2.485687 2.669935 
1 1 1    6   10   45 o   97.766   1.1860   95.588   1.6537   94.053   3.3074   97.123   3.3074   96.981   1.6904   98.551   1.6640 -1.569946 2.372007 
1 1 1    6   10   46 o   35.437   1.5593   12.606   0.8013   13.537   1.5547   11.616   1.6537   36.792   2.0554   34.082   2.3454 2.710548 3.118564 
1 1 1    6   10   47 o   40.063   1.3197   16.082   0.7624   18.003   1.5448   14.210   1.5052   42.429   1.7829   37.696   1.9462 4.733349 2.639434 
1 1 1    6   10   48 o   72.033   1.2153   51.820   1.2493   50.374   2.3766   53.423   2.6340   70.974   1.6550   73.091   1.7802 -2.117050 2.430638 
1 1 1    6   10   49 o   94.854   1.2398   89.970   1.6783   89.567   3.3272   90.379   3.3866   94.640   1.7418   95.068   1.7648 -0.4280243 2.479575 
1 1 1    6   10   50 o   27.423   1.6959   7.3994   0.6767   6.0504   1.1982   9.1498   1.5547   24.597   2.3257   30.249   2.4691 -5.651175 3.391889 
1 1 1    6   10   51 o   69.614   1.2809   48.425   1.2755   47.363   2.4558   49.571   2.6538   68.821   1.7616   70.407   1.8601 -1.586060 2.561889 
1 1 1    6   10   52 o   59.604   1.4011   35.520   1.2004   34.837   2.3667   36.223   2.4360   59.023   1.9719   60.186   1.9908 -1.162956 2.802124 
1 1 1    6   10   53 o   47.260   1.2865   22.311   0.8746   21.706   1.6735   22.974   1.8319   46.590   1.7627   47.931   1.8744 -1.340984 2.572989 
1 1 1    6   10   54 o   8.6035   4.2696   0.1700   0.4097   2.9608   1.1586  -1.3566   0.6338   17.207   3.0893   0.0000   7.9609 17.20703 8.539263 
1 1 1    6   10   55 o   48.612   1.5058   23.614   1.0540   23.300   2.0003   23.964   2.2280   48.270   2.0293   48.953   2.2251 -0.6824112 3.011522 
1 1 1    6   10   56 o   61.065   1.3569   37.185   1.1864   34.965   2.2379   39.689   2.5251   59.132   1.8630   62.999   1.9732 -3.867535 2.713709 
1 1 1    6   10   57 o   87.617   1.3636   76.770   1.7081   77.110   3.3965   76.427   3.4361   87.812   1.9131   87.422   1.9436 0.3899155 2.727234 
1 1 1    6   10   58 o   20.247   2.3728   4.0956   0.7328   4.0303   1.3863   4.1689   1.5547   20.076   3.1981   20.418   3.5061 -0.3423595 4.745573 
1 1 1    6   10   59 o   39.388   1.6583   15.488   0.9463   15.081   1.7725   15.953   2.0300   38.835   2.2188   39.941   2.4652 -1.106197 3.316620 
1 1 1    6   10   60 o   42.313   3.3019   17.912   2.0775   15.537   4.0303   20.439   4.2877   39.417   4.8179   45.209   4.5165 -5.792187 6.603897 
1 1 1    6   10   61 o   49.492   3.1631   24.508   2.3122   23.172   4.6046   25.855   4.6442   48.137   4.5663   50.848   4.3783 -2.711071 6.326140 
1 1 1    6   11    0 o   66.583   1.0257   44.333   1.3764   44.333   1.3764   44.333   1.3764   66.583   1.0257   66.583   1.0257 -0.000000 0.000000 
1 1 1    6   11    1 o   29.596   0.8320   8.8313   0.3513   7.6249   0.7229   9.9717   0.6833   27.613   1.2793   31.578   1.0639 -3.964897 1.663907 
1 1 1    6   11    2 o  112.492   0.8575  126.534   1.3713  127.870   2.7727  125.226   2.7133  113.079   1.2194  111.904   1.2058 1.175171 1.714919 
1 1 1    6   11    3 o  150.337   1.1109  226.012   2.3741  225.111   4.7433  226.914   4.7532  150.037   1.5725  150.637   1.5695 -0.5993958 2.221707 
1 1 1    6   11    4 o  111.396   0.8728  124.101   1.3792  123.859   2.8717  124.325   2.6538  111.292   1.2828  111.501   1.1838 -0.2089005 1.745512 
1 1 1    6   11    5 o   38.904   0.8292   15.138   0.4629   15.705   0.9308   14.576   0.9209   39.630   1.1575   38.179   1.1876 1.450836 1.658364 
1 1 1    6   11    6 o  113.251   1.0335  128.168   1.6565  129.682   3.5451  126.840   3.1094  113.878   1.5460  112.623   1.3721 1.254730 2.067064 
1 1 1    6   11    7 o   61.314   0.6518   37.539   0.5678   38.867   1.1982   36.342   1.0794   62.343   0.9537   60.284   0.8887 2.059174 1.303545 
1 1 1    6   11    8 o   45.313   0.7711   20.532   0.5000   20.597   1.0100   20.468   0.9902   45.384   1.0995   45.242   1.0815 0.1420479 1.542196 
1 1 1    6   11    9 o  160.712   1.2835  258.284   2.9336  257.264   5.8622  259.304   5.8721  160.395   1.8171  161.029   1.8131 -0.6346588 2.566973 
1 1 1    6   11   10 o   31.385   0.7298   9.8357   0.3283   9.5261   0.6239   10.180   0.6932   30.864   0.9946   31.906   1.0684 -1.041197 1.459693 
1 1 1    6   11   11 o  164.362   1.3448  270.148   3.1440  270.068   6.2979  270.227   6.2781  164.337   1.9051  164.386   1.8986 -0.4820251E-01 2.689641 
1 1 1    6   11   12 o  154.469   1.4771  238.790   3.2367  234.855   6.7732  242.391   6.1989  153.250   2.1942  155.689   1.9782 -2.439224 2.954273 
1 1 1    6   11   13 o   65.483   0.9628   42.966   0.8985   45.759   1.7725   40.095   1.8220   67.645   1.2977   63.320   1.4228 4.324924 1.925699 
1 1 1    6   11   14 o  135.142   1.2740  182.643   2.4507  181.630   4.9413  183.640   4.8621  134.770   1.8209  135.514   1.7822 -0.7437286 2.547961 
1 1 1    6   11   15 o  111.140   0.9399  123.374   1.4806  126.414   3.1391  120.661   2.8024  112.434   1.3874  109.846   1.2683 2.588310 1.879733 
1 1 1    6   11   16 o   91.302   1.2232   83.360   1.5943   84.299   3.1985   82.428   3.1787   91.815   1.7256   90.790   1.7340 1.024918 2.446319 
1 1 1    6   11   17 o  122.890   1.3023  151.234   2.2635  147.902   4.8324  154.171   4.2580  121.615   1.9708  124.165   1.7030 -2.550331 2.604636 
1 1 1    6   11   18 o   64.715   0.9900   41.965   0.9133   44.729   1.8022   39.124   1.8518   66.880   1.3341   62.549   1.4631 4.330368 1.980008 
1 1 1    6   11   19 o  106.001   1.1148  112.372   1.6834  110.818   3.3767  113.917   3.3569  105.270   1.5918  106.732   1.5612 -1.461998 2.229595 
1 1 1    6   11   20 o   66.044   0.9057   43.615   0.8540   44.739   1.7230   42.511   1.6933   66.887   1.2758   65.200   1.2859 1.686790 1.811407 
1 1 1    6   11   21 o   41.732   0.9062   17.433   0.5416   17.884   1.0497   16.953   1.1190   42.289   1.2234   41.174   1.3371 1.115253 1.812315 
1 1 1    6   11   22 o   96.008   1.1462   92.143   1.5688   94.172   3.2084   90.201   3.0697   97.042   1.6392   94.974   1.6026 2.067978 2.292455 
1 1 1    6   11   23 o  159.542   1.4032  254.408   3.1762  251.670   6.0603  257.423   6.6742  158.641   1.8987  160.444   2.0666 -1.803070 2.806409 
1 1 1    6   11   24 o  221.024   2.7424  487.255   8.2244  481.683   13.853  495.397   20.241  219.473   3.1337  222.575   4.5014 -3.102554 5.484751 
1 1 1    6   11   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11   27 o   88.330   1.1470   77.920   1.4265   79.091   3.1688   76.961   2.5944   88.933   1.7641   87.728   1.4664 1.205147 2.293971 
1 1 1    6   11   28 o   39.411   1.1026   15.532   0.6255   15.537   1.2972   15.527   1.2081   39.417   1.6125   39.404   1.5042 0.1256180E-01 2.205212 
1 1 1    6   11   29 o  208.893   1.6782  436.367   4.9859  438.686   9.9618  434.042   9.9816  209.448   2.3648  208.337   2.3819 1.111633 3.356440 
1 1 1    6   11   30 o   52.612   0.9372   27.696   0.7055   28.846   1.4061   26.538   1.4160   53.708   1.2935   51.515   1.3565 2.192719 1.874368 
1 1 1    6   11   31 o   60.424   1.0135   36.493   0.8759   35.104   1.7131   37.946   1.7923   59.249   1.4285   61.600   1.4380 -2.351688 2.026936 
1 1 1    6   11   32 o   85.332   1.0770   72.612   1.2993   70.307   2.3865   75.367   2.8519   83.849   1.4112   86.814   1.6273 -2.964973 2.153952 
1 1 1    6   11   33 o   15.949   2.2860   2.6717   0.5393   1.6339   1.1091   3.6540   1.0497   12.782   3.7795   19.115   2.5725 -6.333009 4.571903 
1 1 1    6   11   34 o   15.345   2.2772   2.3698   0.5421   2.7727   1.0893   1.9706   1.0794   16.651   3.0005   14.038   3.4263 2.613617 4.554413 
1 1 1    6   11   35 o   62.454   0.9649   39.005   0.8615   39.035   1.7329   38.976   1.7131   62.478   1.3718   62.431   1.3573 0.4756927E-01 1.929737 
1 1 1    6   11   36 o  138.886   1.2114  192.891   2.3937  193.206   4.8324  192.582   4.7433  138.999   1.7275  138.774   1.6986 0.2245789 2.422731 
1 1 1    6   11   37 o   65.801   0.9559   43.298   0.8986   43.274   1.7824   43.323   1.8121   65.783   1.3411   65.820   1.3625 -0.3762054E-01 1.911794 
1 1 1    6   11   38 o   46.761   1.0467   21.865   0.7030   22.459   1.4160   21.280   1.3962   47.391   1.4712   46.131   1.4893 1.260025 2.093425 
1 1 1    6   11   39 o  132.634   3.6653  181.495   6.4253  152.457   15.963  201.058   10.754  123.474   6.3031  141.795   3.7427 -18.32143 7.330561 
1 1 1    6   11   40 o  126.966   4.9759  163.917   8.8703  181.165   15.982  142.406   19.934  134.597   5.8117  119.334   8.0785 15.26318 9.951800 
1 1 1    6   11   41 o   43.130   1.1981   18.601   0.7451   18.696   1.4953   18.508   1.4854   43.239   1.6958   43.020   1.6930 0.2181168 2.396285 
1 1 1    6   11   42 o   58.433   1.0502   34.142   0.8788   34.916   1.7725   33.381   1.7428   59.090   1.4813   57.776   1.4891 1.313362 2.100369 
1 1 1    6   11   43 o  112.910   1.0965  127.498   1.7626  129.860   3.5253  125.137   3.5253  113.956   1.5364  111.865   1.5647 2.091682 2.192928 
1 1 1    6   11   44 o   61.312   0.9523   37.608   0.8339   36.946   1.7032   38.243   1.6339   60.783   1.3853   61.841   1.3072 -1.057880 1.904687 
1 1 1    6   11   45 f  100.796   1.0619  101.555   1.5239  103.678   3.1292   99.539   2.9707  101.823   1.5252   99.769   1.4779 2.053261 2.123708 
1 1 1    6   11   46 o   74.673   1.2545   53.787   1.2351   47.680   1.9409   64.475   3.3965   69.051   1.3914   80.296   2.0879 -11.24529 2.508999 
1 1 1    6   11   47 o   51.525   1.0019   26.507   0.7383   27.588   1.5547   25.528   1.4061   52.524   1.4597   50.526   1.3729 1.998741 2.003847 
1 1 1    6   11   48 o   76.143   1.0361   57.971   1.1263   56.800   2.2280   59.167   2.2776   75.366   1.4639   76.920   1.4665 -1.554100 2.072121 
1 1 1    6   11   49 o   77.346   1.0005   59.808   1.1030   59.286   2.1389   60.365   2.2776   76.997   1.3767   77.695   1.4521 -0.6977463 2.000964 
1 1 1    6   11   50 o   77.183   1.0558   59.566   1.1633   60.078   2.3568   59.068   2.2974   77.510   1.5057   76.856   1.4803 0.6543198 2.111508 
1 1 1    6   11   51 o   35.747   1.1725   12.775   0.6063   12.576   1.1883   12.982   1.2378   35.463   1.6376   36.031   1.6786 -0.5678864 2.345086 
1 1 1    6   11   52 o   17.282   1.9322   2.9689   0.5069   2.5944   0.9407   3.4064   1.0992   16.107   2.6948   18.457   2.7699 -2.349274 3.864462 
1 1 1    6   11   53 o   47.204   1.0698   22.287   0.7253   23.142   1.4557   21.439   1.4458   48.106   1.4899   46.302   1.5358 1.804100 2.139698 
1 1 1    6   11   54 o   28.700   2.2007   8.2200   0.9349   8.0011   1.7329   8.4765   2.0300   28.286   2.9132   29.114   3.2993 -0.8280659 4.401355 
1 1 1    6   11   55 o   29.601   1.5239   8.7011   0.6521   8.1497   1.1685   9.3974   1.4755   28.548   1.9780   30.655   2.3188 -2.107506 3.047884 
1 1 1    6   11   56 o   32.138   1.9211   10.268   0.9050   9.2587   1.6735   11.457   1.9706   30.428   2.6358   33.848   2.7955 -3.420120 3.842119 
1 1 1    6   11   57 f   8.1301   5.0802   0.1983   0.5418  -0.6635   0.7328   2.6439   2.0795   0.0000   8.5602   16.260   5.4733 -16.26020 10.16045 
1 1 1    6   11   58 f   14.858   7.0437   2.2181   1.9706   2.5251   3.9412   1.9112   3.9412   15.891   9.5383   13.824   10.367 2.066119 14.08740 
1 1 1    6   11   59 o   5.7811   15.572  -0.2298   2.6409  -3.6738   8.4468   1.3368   3.8421   0.0000   29.063   11.562   11.195 -11.56211 31.14495 
1 1 1    6   11   60 o   59.553   2.9926   35.509   2.5984   36.282   4.9611   34.658   5.4562   60.235   3.9862   58.871   4.4647 1.363483 5.985297 
1 1 1    6   12    0 o   20.076   1.4749   4.0303   0.6139   4.0303   0.6139   4.0303   0.6139   20.076   1.4749   20.076   1.4749 -0.000000 0.000000 
1 1 1    6   12    1 o   46.334   0.6405   21.461   0.4222   21.330   0.8021   21.607   0.8912   46.184   0.8604   46.483   0.9490 -0.2992058 1.280905 
1 1 1    6   12    2 o   90.470   0.7828   81.851   1.0074   82.101   1.9904   81.596   2.0399   90.610   1.0918   90.330   1.1222 0.2791138 1.565620 
1 1 1    6   12    3 o  131.320   0.9760  172.449   1.8220  172.035   3.6342  172.866   3.6540  131.162   1.3781  131.479   1.3823 -0.3167114 1.951934 
1 1 1    6   12    4 o  163.806   1.2701  268.408   2.9525  270.633   5.7137  266.028   6.1098  164.509   1.7275  163.104   1.8623 1.405502 2.540203 
1 1 1    6   12    5 o   92.315   0.8798   85.219   1.1557   85.289   2.3568   85.151   2.2677   92.352   1.2673   92.277   1.2206 0.7508850E-01 1.759532 
1 1 1    6   12    6 o   91.329   0.9703   83.392   1.2619   84.309   2.5845   82.517   2.4657   91.820   1.3968   90.839   1.3472 0.9812546 1.940589 
1 1 1    6   12    7 o  159.221   1.2269  253.524   2.7775  252.026   5.5850  255.007   5.5255  158.753   1.7494  159.689   1.7208 -0.9360046 2.453875 
1 1 1    6   12    8 o  174.940   1.4000  306.039   3.4832  303.628   6.9515  308.460   6.9812  174.249   1.9834  175.630   1.9763 -1.381149 2.799977 
1 1 1    6   12    9 o   70.969   0.7762   50.380   0.7846   49.670   1.5943   51.067   1.5448   70.477   1.1221   71.461   1.0728 -0.9836960 1.552443 
1 1 1    6   12   10 o   38.968   0.8498   15.189   0.4751   15.369   0.9308   15.002   0.9704   39.203   1.1697   38.733   1.2331 0.4701157 1.699664 
1 1 1    6   12   11 o  128.402   1.2638  164.861   2.2995  165.024   4.8819  164.717   4.3472  128.462   1.8863  128.342   1.6826 0.1195374 2.527660 
1 1 1    6   12   12 o   48.218   1.0331   23.191   0.7135   25.103   1.5052   21.468   1.3566   50.102   1.4802   46.334   1.4415 3.768471 2.066180 
1 1 1    6   12   13 o   67.974   0.9211   46.196   0.8929   46.502   1.8418   45.908   1.7329   68.192   1.3374   67.755   1.2670 0.4370346 1.842216 
1 1 1    6   12   14 o  137.441   1.1913  188.872   2.3284  190.314   4.7631  187.492   4.5551  137.954   1.7156  136.928   1.6533 1.026688 2.382643 
1 1 1    6   12   15 o  182.688   1.8060  333.733   4.6984  335.790   9.4766  331.711   9.3182  183.246   2.5678  182.129   2.5404 1.116592 3.612074 
1 1 1    6   12   16 o  229.852   2.1060  528.098   6.8524  524.679   12.893  531.977   14.626  229.059   2.7972  230.646   3.1491 -1.587570 4.212077 
1 1 1    6   12   17 o   97.647   0.9293   95.207   1.2895   99.361   2.7034   91.419   2.4657   99.680   1.3469   95.613   1.2808 4.066574 1.858689 
1 1 1    6   12   18 o   29.073   1.1286   8.4719   0.4745   8.8230   0.9110   8.0903   0.9902   29.704   1.4959   28.443   1.6905 1.260216 2.257282 
1 1 1    6   12   19 o   83.048   1.1367   68.984   1.3464   73.872   2.7331   64.237   2.6538   85.949   1.5755   80.148   1.6388 5.800858 2.273318 
1 1 1    6   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12   23 o   90.303   1.0652   81.540   1.3713   78.734   2.7133   84.408   2.7727   88.732   1.5160   91.874   1.4968 -3.141685 2.130356 
1 1 1    6   12   24 o   44.575   1.1003   19.872   0.7055   19.270   1.4061   20.478   1.4160   43.898   1.5734   45.253   1.5384 -1.355118 2.200553 
1 1 1    6   12   25 o   90.939   1.0016   82.715   1.2957   83.141   2.5053   82.259   2.6836   91.181   1.3636   90.697   1.4675 0.4845581 2.003267 
1 1 1    6   12   26 o   25.851   1.6381   6.6946   0.6219   6.4960   1.3170   6.8723   1.1784   25.487   2.4645   26.215   2.1587 -0.7278061 3.276240 
1 1 1    6   12   27 o  102.449   1.0147  104.963   1.4804  104.124   2.9707  105.797   2.9509  102.041   1.4454  102.858   1.4246 -0.8167496 2.029458 
1 1 1    6   12   28 o  178.067   1.4825  317.014   3.7545  322.323   7.6348  311.876   7.3872  179.534   2.1138  176.600   2.0793 2.933456 2.965064 
1 1 1    6   12   29 o   94.488   1.0022   89.280   1.3492   89.270   2.6935   89.290   2.7034   94.483   1.4148   94.493   1.4198 -0.1048279E-01 2.004336 
1 1 1    6   12   30 o  111.531   1.1654  124.377   1.8515  126.414   3.7431  122.384   3.6639  112.434   1.6524  110.627   1.6437 1.806801 2.330765 
1 1 1    6   12   31 o  116.000   1.1762  134.562   1.9433  135.841   3.8916  133.286   3.8817  116.551   1.6577  115.450   1.6691 1.101212 2.352410 
1 1 1    6   12   32 o  119.728   1.2064  143.344   2.0571  142.961   4.0798  143.733   4.1491  119.566   1.6941  119.889   1.7181 -0.3225555 2.412824 
1 1 1    6   12   33 o   57.707   0.9271   33.308   0.7648   33.678   1.5052   32.925   1.5547   58.033   1.2826   57.381   1.3391 0.6520767 1.854270 
1 1 1    6   12   34 o   57.257   1.6522   32.802   1.3633   32.163   2.7925   33.411   2.6637   56.712   2.4107   57.802   2.2600 -1.089561 3.304432 
1 1 1    6   12   35 o   30.229   1.4932   9.1125   0.6589   9.8133   1.3962   8.4864   1.2477   31.326   2.1545   29.131   2.0681 2.194801 2.986430 
1 1 1    6   12   36 f   41.749   2.4773   17.631   1.1400   16.973   4.0006   17.894   1.5943   41.198   4.5986   42.301   1.8443 -1.102917 4.954677 
1 1 1    6   12   37 f  113.652   6.0595  129.167   14.141  129.167   14.141  ?   ?   113.652   6.0595  ?   ?       ?      ? 
1 1 1    6   12   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12   39 o   36.534   1.2818   13.331   0.6774   14.665   1.4061   12.091   1.3071   38.296   1.7939   34.772   1.8313 3.523632 2.563560 
1 1 1    6   12   40 o   48.228   1.0618   23.263   0.7352   22.528   1.4656   24.003   1.4755   47.464   1.5195   48.993   1.4833 -1.529655 2.123504 
1 1 1    6   12   41 o   36.346   1.2001   13.252   0.6286   12.101   1.2774   14.368   1.2378   34.786   1.7900   37.906   1.5990 -3.119545 2.400223 
1 1 1    6   12   42 o   46.045   1.2437   21.513   0.7937   23.290   1.4061   19.211   1.8220   48.260   1.4355   43.830   2.0315 4.430214 2.487456 
1 1 1    6   12   43 o   30.631   1.3878   9.4022   0.6187   10.001   1.2180   8.7834   1.2576   31.625   1.8704   29.637   2.0507 1.988178 2.775578 
1 1 1    6   12   44 o   90.204   1.0357   81.369   1.3319   81.002   2.6736   81.734   2.6538   90.001   1.4733   90.407   1.4560 -0.4061737 2.071351 
1 1 1    6   12   45 o   15.398   2.0966   2.3731   0.4999   2.2974   1.0199   2.4459   0.9803   15.157   3.0564   15.639   2.8707 -0.4823160 4.193194 
1 1 1    6   12   46 o   57.695   1.1584   33.302   0.9579   34.054   1.8914   32.529   1.9409   58.356   1.5986   57.035   1.6768 1.321571 2.316769 
1 1 1    6   12   47 o  202.283   1.5955  409.104   4.5880  414.010   9.3578  404.384   9.0013  203.472   2.2867  201.093   2.2258 2.379120 3.191069 
1 1 1    6   12   48 o   25.547   1.6154   6.5518   0.6065   5.6840   1.2081   7.4268   1.2180   23.841   2.4117   27.252   2.1499 -3.411064 3.230801 
1 1 1    6   12   49 o   93.102   1.1205   86.683   1.4878   87.052   2.9608   86.309   2.9905   93.302   1.5734   92.903   1.5958 0.3988495 2.241026 
1 1 1    6   12   50 o   56.388   1.6823   34.307   1.1689   40.669   1.8914   24.013   3.0598   63.772   1.4660   49.003   3.0285 14.76899 3.364676 
1 1 1    6   12   51 o   26.651   1.6444   7.1330   0.6430   6.5257   1.3269   7.7041   1.2477   25.545   2.4771   27.756   2.1633 -2.210789 3.288744 
1 1 1    6   12   52 o   62.208   1.0814   38.699   0.9630   38.382   1.9310   39.015   1.9211   61.953   1.5393   62.462   1.5193 -0.5093842 2.162799 
1 1 1    6   12   53 o   42.613   1.0975   18.161   0.6734   18.537   1.3467   17.785   1.3467   43.055   1.5365   42.172   1.5676 0.8830338 2.195054 
1 1 1    6   12   54 o   42.055   1.2435   17.677   0.7547   16.884   1.4755   18.508   1.5448   41.090   1.7578   43.020   1.7594 -1.930798 2.487059 
1 1 1    6   12   55 o   85.550   1.1583   73.158   1.4099   72.585   2.6836   73.793   2.9707   85.197   1.5606   85.903   1.7121 -0.7060776 2.316612 
1 1 1    6   12   56 o   18.563   2.9335   3.4482   0.8496   3.4163   1.8319   3.4757   1.5844   18.483   4.4258   18.643   3.8514 -0.1600304 5.866927 
1 1 1    6   12   57 o   21.248   2.2549   4.5296   0.7142   4.3868   1.6042   4.6442   1.2873   20.945   3.5318   21.550   2.8043 -0.6058655 4.509741 
1 1 1    6   12   58 o   12.502   4.3289   1.7251   0.8748   0.9506   2.0003   2.3271   1.5547   9.7500   7.4282   15.255   4.4474 -5.504690 8.657812 
1 1 1    6   13    0 o   62.192   1.0030   38.679   1.2576   38.679   1.2576   38.679   1.2576   62.192   1.0030   62.192   1.0030 -0.000000 0.000000 
1 1 1    6   13    1 o   37.944   0.9520   14.398   0.5199   14.616   1.0398   14.180   1.0398   38.231   1.3365   37.657   1.3561 0.5741501 1.904024 
1 1 1    6   13    2 o   61.600   0.7978   37.949   0.6991   38.005   1.3368   37.887   1.4656   61.649   1.0749   61.552   1.1792 0.9644699E-01 1.595572 
1 1 1    6   13    3 o  135.230   1.2259  182.714   2.3474  185.561   5.0106  180.204   4.4165  136.221   1.8269  134.240   1.6350 1.980774 2.451714 
1 1 1    6   13    4 o  184.602   1.5572  340.854   4.0765  339.157   8.5359  342.405   7.8031  184.162   2.3031  185.042   2.0966 -0.8797302 3.114465 
1 1 1    6   13    5 o   90.874   0.9357   82.576   1.2091   82.735   2.5053   82.428   2.3370   90.959   1.3669   90.790   1.2780 0.1688995 1.871302 
1 1 1    6   13    6 o   64.403   0.8115   41.498   0.7451   42.719   1.4755   40.253   1.5052   65.360   1.1191   63.445   1.1753 1.914280 1.622901 
1 1 1    6   13    7 o  218.012   1.6466  475.055   5.0867  480.276   10.714  470.335   9.6846  219.152   2.4310  216.872   2.2214 2.280151 3.293104 
1 1 1    6   13    8 o   78.889   0.9878   61.128   1.0754   69.772   2.6241   55.127   1.8220   83.530   1.5563   74.247   1.2170 9.282494 1.975647 
1 1 1    6   13    9 o  230.822   2.1734  532.710   7.1407  539.770   14.487  525.847   14.081  232.329   3.0972  229.314   3.0500 3.015930 4.346845 
1 1 1    6   13   10 o  103.624   1.0047  107.466   1.4788  109.610   2.8618  105.173   3.0598  104.695   1.3579  102.554   1.4811 2.140556 2.009401 
1 1 1    6   13   11 o  179.609   1.3466  322.563   3.4381  325.641   6.9614  319.560   6.7930  180.455   1.9186  178.763   1.8900 1.692581 2.693213 
1 1 1    6   13   12 o   85.911   2.2941   75.527   2.6572   82.626   4.5353   65.485   6.4168   90.899   2.4614   80.923   3.8721 9.976105 4.588206 
1 1 1    6   13   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   17 o   21.230   1.7579   4.5361   0.5545   3.8817   1.1190   5.1790   1.0992   19.702   2.6601   22.757   2.2989 -3.055183 3.515837 
1 1 1    6   13   18 o   65.642   0.8534   43.056   0.7990   41.174   1.5547   45.046   1.6438   64.167   1.2002   67.116   1.2136 -2.949226 1.706855 
1 1 1    6   13   19 o   42.189   0.8630   17.796   0.5222   18.042   1.0596   17.557   1.0299   42.476   1.2294   41.901   1.2114 0.5750580 1.725984 
1 1 1    6   13   20 o   84.445   0.8991   71.295   1.0814   72.169   2.2082   70.456   2.1191   84.952   1.2899   83.938   1.2530 1.014343 1.798264 
1 1 1    6   13   21 o   90.184   0.9997   81.341   1.2848   79.823   2.5746   82.853   2.5647   89.344   1.4294   91.024   1.3981 -1.679985 1.999467 
1 1 1    6   13   22 o  102.239   1.0590  104.535   1.5423  103.559   3.0995  105.500   3.0697  101.764   1.5116  102.713   1.4836 -0.9491882 2.118052 
1 1 1    6   13   23 o   75.804   1.0225   57.456   1.1063   56.959   2.1785   57.969   2.2478   75.471   1.4297   76.137   1.4621 -0.6662216 2.045003 
1 1 1    6   13   24 o  108.023   0.9951  116.693   1.5295  116.512   3.1094  116.868   3.0103  107.941   1.4308  108.106   1.3835 -0.1650009 1.990281 
1 1 1    6   13   25 o   98.025   1.0600   96.054   1.4788   94.924   2.8618   97.261   3.0598   97.429   1.4577   98.621   1.5393 -1.192024 2.120016 
1 1 1    6   13   26 o  142.726   1.3256  203.728   2.6872  204.267   5.1790  203.148   5.5850  142.922   1.8005  142.530   1.9459 0.3919983 2.651109 
1 1 1    6   13   27 o   75.908   1.0369   57.609   1.1236   58.365   2.2875   56.879   2.2082   76.397   1.4827   75.418   1.4500 0.9784012 2.073895 
1 1 1    6   13   28 f   98.429   1.1949   97.017   1.6734  106.233   3.3767   87.963   3.3173  103.069   1.6253   93.789   1.7521 9.280777 2.389868 
1 1 1    6   13   29 o  145.175   1.3295  210.862   2.7453  217.873   5.4562  203.762   5.5255  147.605   1.8368  142.745   1.9225 4.859970 2.658940 
1 1 1    6   13   30 o  117.134   1.1163  137.195   1.8615  138.792   3.7530  135.623   3.6936  117.810   1.5822  116.457   1.5752 1.352631 2.232596 
1 1 1    6   13   31 o  179.044   1.5355  320.509   3.9098  323.848   7.9813  317.303   7.6645  179.958   2.2041  178.130   2.1385 1.827896 3.071026 
1 1 1    6   13   32 o   46.222   1.2420   21.373   0.8268   22.023   1.6438   20.716   1.6636   46.929   1.7199   45.515   1.7923 1.413967 2.483977 
1 1 1    6   13   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   34 o   92.041   6.7359   84.715   12.853   84.715   12.853  ?   ?    92.041   6.7359  ?   ?       ?      ? 
1 1 1    6   13   35 o   51.757   1.3849   26.995   0.9853   27.984   1.6933   25.618   2.3568   52.900   1.5770   50.614   2.2770 2.286335 2.769742 
1 1 1    6   13   36 o   55.763   0.9869   31.115   0.7867   31.737   1.5349   30.460   1.6141   56.336   1.3462   55.190   1.4434 1.145390 1.973736 
1 1 1    6   13   37 o   47.972   1.0491   22.921   0.7180   24.400   1.5646   21.666   1.3269   49.396   1.5591   46.547   1.4042 2.848629 2.098218 
1 1 1    6   13   38 o   37.020   1.2425   13.704   0.6659   13.754   1.3467   13.655   1.3170   37.087   1.7732   36.953   1.7410 0.1337433 2.485046 
1 1 1    6   13   39 o   30.712   1.3488   9.4265   0.6037   9.8628   1.2378   9.0112   1.1784   31.405   1.9125   30.019   1.9025 1.386446 2.697580 
1 1 1    6   13   40 o   38.745   1.1726   15.014   0.6558   14.883   1.3368   15.141   1.2873   38.579   1.6953   38.911   1.6204 -0.3322487 2.345197 
1 1 1    6   13   41 o   23.457   1.5742   5.5191   0.5446   6.2385   1.0992   4.8126   1.0794   24.977   2.1111   21.938   2.3357 3.039452 3.148419 
1 1 1    6   13   42 o   70.593   1.0915   49.834   1.1016   49.869   2.1983   49.799   2.2082   70.618   1.5397   70.569   1.5476 0.4909515E-01 2.183095 
1 1 1    6   13   43 o   54.690   0.9736   29.910   0.7625   30.183   1.5250   29.638   1.5250   54.939   1.3708   54.441   1.3830 0.4979324 1.947247 
1 1 1    6   13   44 o   42.423   1.2137   17.998   0.7426   17.359   1.4755   18.646   1.4953   41.664   1.7346   43.181   1.6980 -1.517246 2.427317 
1 1 1    6   13   45 o   54.153   1.0083   29.323   0.7820   29.489   1.5943   29.163   1.5349   54.304   1.4486   54.002   1.4029 0.3017159 2.016572 
1 1 1    6   13   46 o   49.092   1.1958   24.105   0.8442   23.251   1.6834   24.964   1.6933   48.219   1.7151   49.964   1.6667 -1.744820 2.391547 
1 1 1    6   13   47 o   82.341   1.1328   67.804   1.3319   68.505   2.6538   67.099   2.6736   82.768   1.5880   81.914   1.6160 0.8538589 2.265661 
1 1 1    6   13   48 o  114.052   1.1945  130.077   1.9408  130.365   3.9015  129.791   3.8619  114.178   1.6959  113.926   1.6825 0.2517853 2.388951 
1 1 1    6   13   49 o   52.354   1.2141   27.412   0.9133   27.578   1.8022   27.242   1.8518   52.515   1.6888   52.193   1.7448 0.3215408 2.428204 
1 1 1    6   13   50 o   77.510   1.0493   60.080   1.1610   60.474   2.3073   59.682   2.3370   77.765   1.4696   77.254   1.4980 0.5110321 2.098502 
1 1 1    6   13   51 o   19.136   1.7396   3.6766   0.4973   3.0103   0.9704   4.3769   1.0199   17.350   2.6016   20.921   2.3101 -3.570648 3.479161 
1 1 1    6   13   52 o   45.404   1.2757   20.637   0.8339   19.874   1.7032   21.369   1.6339   44.580   1.8710   46.227   1.7347 -1.646629 2.551445 
1 1 1    6   13   53 o   52.576   1.1056   27.641   0.8342   27.459   1.6537   27.826   1.6834   52.402   1.5548   52.750   1.5722 -0.3484421 2.211197 
1 1 1    6   13   54 o   42.127   1.3573   17.725   0.8244   18.220   1.7428   17.280   1.5646   42.685   1.9949   41.569   1.8411 1.116535 2.714640 
1 1 1    6   13   55 f   38.320   1.7267   14.653   0.9634   16.161   2.0201   13.279   1.8418   40.200   2.4386   36.441   2.4452 3.759869 3.453317 
1 1 1    6   13   56 o   62.743   1.5151   39.374   1.3654   39.134   2.8123   39.600   2.6538   62.557   2.2088   62.928   2.0744 -0.3708878 3.030170 
1 1 1    6   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    6 o  138.331   1.9941  191.279   3.9391  186.749   7.7041  196.018   8.0606  136.656   2.7903  140.007   2.8496 -3.350174 3.988252 
1 1 1    6   14    7 o   86.539   0.9036   74.892   1.1140   74.199   2.2280   75.585   2.2280   86.139   1.2837   86.940   1.2721 -0.8009872 1.807233 
1 1 1    6   14    8 o   62.675   0.8638   39.296   0.7716   38.867   1.5943   39.699   1.4953   62.343   1.2658   63.007   1.1756 -0.6635818 1.727509 
1 1 1    6   14    9 o  111.283   1.0432  123.680   1.6444  121.156   3.0896  126.553   3.5154  110.071   1.3946  112.496   1.5517 -2.424812 2.086338 
1 1 1    6   14   10 o   76.285   1.1198   57.994   1.2162   65.564   2.5845   51.265   2.2974   80.971   1.5805   71.599   1.5867 9.372086 2.239592 
1 1 1    6   14   11 o  120.632   1.3254  144.096   2.2432  159.637   5.1393  132.059   3.9808  126.347   2.0177  114.917   1.7192 11.43071 2.650784 
1 1 1    6   14   12 o   27.095   1.2745   7.5462   0.4810   8.6745   0.8615   6.1197   1.0893   29.453   1.4279   24.738   2.1115 4.714516 2.548992 
1 1 1    6   14   13 o  224.717   1.9496  504.999   6.2335  509.568   12.437  500.408   12.497  225.736   2.7383  223.698   2.7760 2.038055 3.899265 
1 1 1    6   14   14 o  219.984   1.7291  483.931   5.4092  482.871   10.823  484.990   10.813  219.743   2.4491  220.225   2.4416 -0.4816589 3.458199 
1 1 1    6   14   15 o   83.921   0.9675   70.613   1.1523   66.623   2.3865   74.337   2.2280   81.623   1.4490   86.219   1.2825 -4.595963 1.935095 
1 1 1    6   14   16 o   38.550   1.0025   14.786   0.5530   16.032   1.2081   13.735   1.0199   40.040   1.4812   37.060   1.3514 2.979702 2.005079 
1 1 1    6   14   17 o   88.362   1.0858   77.826   1.3462   80.447   3.0400   75.743   2.4162   89.692   1.6790   87.031   1.3772 2.661591 2.171579 
1 1 1    6   14   18 o  109.482   1.2781  119.790   1.9933  122.621   4.1194  117.135   3.8619  110.735   1.8447  108.229   1.7697 2.505402 2.556280 
1 1 1    6   14   19 o  107.922   1.1741  116.481   1.8029  116.749   3.4955  116.195   3.7233  108.051   1.6056  107.794   1.7134 0.2569122 2.348164 
1 1 1    6   14   20 o   82.995   1.0167   68.876   1.2018   68.713   2.3271   69.049   2.4855   82.893   1.3920   83.096   1.4823 -0.2028351 2.033445 
1 1 1    6   14   21 o  102.046   1.1158  104.174   1.6204  105.520   3.1589  102.757   3.3272  102.723   1.5262  101.369   1.6281 1.353691 2.231580 
1 1 1    6   14   22 o  105.441   1.1876  111.174   1.7848  113.373   3.5946  109.006   3.5451  106.477   1.6748  104.406   1.6841 2.070801 2.375139 
1 1 1    6   14   23 o  216.265   1.9121  467.705   5.8845  467.384   11.754  468.027   11.784  216.191   2.7016  216.339   2.7065 -0.1488037 3.824125 
1 1 1    6   14   24 o   33.328   1.2452   11.117   0.6016   10.358   1.1982   11.883   1.2081   32.184   1.8106   34.472   1.7099 -2.287846 2.490355 
1 1 1    6   14   25 o  136.473   1.1057  186.238   2.1462  188.294   4.3274  184.214   4.2580  137.220   1.5678  135.726   1.5597 1.494720 2.211477 
1 1 1    6   14   26 o  139.851   1.2451  195.574   2.4780  198.246   4.9908  192.938   4.9215  140.800   1.7613  138.902   1.7604 1.897629 2.490220 
1 1 1    6   14   27 o   58.257   1.0682   33.945   0.8911   34.391   1.7626   33.490   1.8022   58.644   1.4840   57.870   1.5367 0.7733955 2.136333 
1 1 1    6   14   28 o   91.436   1.1068   83.600   1.4428   83.279   2.8321   83.933   2.9410   91.257   1.5387   91.615   1.5913 -0.3573914 2.213561 
1 1 1    6   14   29 o   9.2283   19.111   0.0000   0.0000  ?   ?    0.8516   7.1792  ?   ?    9.2283   19.111      ?      ? 
1 1 1    6   14   30 o  102.776   5.8232  105.629   12.309  105.629   12.309  ?   ?   102.776   5.8232  ?   ?       ?      ? 
1 1 1    6   14   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14   32 o   98.238   1.0979   96.496   1.5369   97.242   3.1292   95.776   3.0202   98.611   1.5741   97.865   1.5311 0.7459183 2.195871 
1 1 1    6   14   33 o  124.169   1.1638  154.178   2.0572  156.240   4.1293  152.131   4.0996  124.996   1.6410  123.341   1.6508 1.654800 2.327696 
1 1 1    6   14   34 o   59.048   1.0250   34.866   0.8665   34.767   1.7329   34.965   1.7329   58.964   1.4516   59.132   1.4476 -0.1677017 2.050046 
1 1 1    6   14   35 o   65.060   1.0141   42.331   0.9430   42.056   1.9112   42.600   1.8617   64.850   1.4572   65.269   1.4109 -0.4185638 2.028277 
1 1 1    6   14   36 o   33.280   1.2552   11.073   0.6063   11.210   1.2378   10.942   1.1883   33.481   1.8001   33.079   1.7499 0.4016953 2.510479 
1 1 1    6   14   37 o   29.029   1.5467   8.4284   0.6579   8.3774   1.3566   8.4765   1.2774   28.944   2.2557   29.114   2.1168 -0.1705589 3.093375 
1 1 1    6   14   38 o   62.343   0.9776   38.867   0.8714   38.788   1.7527   38.946   1.7329   62.280   1.3916   62.407   1.3733 -0.1270676 1.955113 
1 1 1    6   14   39 o   16.906   2.3710   2.8896   0.6159   2.4162   1.2675   3.3371   1.1982   15.544   3.6489   18.268   3.0285 -2.723672 4.741936 
1 1 1    6   14   40 o   78.866   1.0336   62.183   1.1632   63.603   2.3667   60.811   2.2875   79.752   1.4702   77.981   1.4531 1.770386 2.067163 
1 1 1    6   14   41 o   63.247   1.1557   39.985   1.0467   38.798   2.0498   41.224   2.1389   62.288   1.6242   64.206   1.6446 -1.917953 2.311480 
1 1 1    6   14   42 o   63.179   0.9983   39.931   0.9001   40.352   1.7428   39.481   1.8617   63.523   1.3573   62.834   1.4643 0.6896400 1.996637 
1 1 1    6   14   43 o   62.751   1.0913   39.375   0.9801   39.511   1.9904   39.243   1.9310   62.857   1.5638   62.644   1.5227 0.2130356 2.182683 
1 1 1    6   14   44 o   35.106   1.2924   12.309   0.6576   12.992   1.3665   11.675   1.2675   36.044   1.8482   34.169   1.8070 1.875748 2.584811 
1 1 1    6   14   45 o   24.871   1.5415   6.1991   0.5637   5.9018   1.1685   6.4762   1.0893   24.294   2.2964   25.448   2.0570 -1.154638 3.082963 
1 1 1    6   14   46 o   16.103   2.3181   2.6146   0.5767   2.1983   1.1685   3.0202   1.1388   14.827   3.5221   17.379   3.0148 -2.552039 4.636213 
1 1 1    6   14   47 o   34.111   1.2990   11.619   0.6427   12.319   1.3368   10.972   1.2378   35.098   1.8554   33.124   1.8185 1.974045 2.597978 
1 1 1    6   14   48 o   42.218   1.1515   17.819   0.6999   17.666   1.3566   17.983   1.4458   42.031   1.5840   42.406   1.6717 -0.3752861 2.302965 
1 1 1    6   14   49 o   35.919   1.2845   12.909   0.6678   12.705   1.3764   13.101   1.2972   35.644   1.8812   36.195   1.7497 -0.5513687 2.569091 
1 1 1    6   14   50 o   35.069   1.4652   12.304   0.7476   11.774   1.4953   12.834   1.4953   34.313   2.1137   35.824   2.0295 -1.510696 2.930303 
1 1 1    6   14   51 o   26.344   1.6663   6.9812   0.6437   5.9117   1.2873   8.0507   1.2873   24.314   2.5170   28.374   2.1844 -4.059616 3.332694 
1 1 1    6   14   52 o   20.698   2.6935   4.3100   0.8472   4.0402   1.8617   4.5353   1.5547   20.100   4.1935   21.296   3.3816 -1.196047 5.387095 
1 1 1    6   14   53 f   40.372   1.7005   16.241   0.9863   16.893   2.2082   15.715   1.7824   41.102   2.6038   39.642   2.1878 1.459412 3.400925 
1 1 1    6   14   54 o   19.021   6.6064   3.8914   2.0978   5.5156   4.0204   2.1191   4.3868   23.485   7.3950   14.557   10.949 8.928221 13.21276 
1 1 1    6   15    0 o   13.608   2.4377   1.8518   0.7229   1.8518   0.7229   1.8518   0.7229   13.608   2.4377   13.608   2.4377 -0.000000 0.000000 
1 1 1    6   15    1 o   82.644   0.8454   68.299   0.9952   68.842   2.0003   67.762   1.9805   82.971   1.1968   82.318   1.1943 0.6530151 1.690742 
1 1 1    6   15    2 o  133.642   1.1431  178.598   2.1735  179.966   4.3670  177.243   4.3274  134.152   1.6179  133.133   1.6154 1.018829 2.286267 
1 1 1    6   15    3 o  101.523   1.0315  103.068   1.4875  103.054   2.8519  103.084   3.1094  101.516   1.3951  101.530   1.5199 -0.1463318E-01 2.063061 
1 1 1    6   15    4 o   62.722   1.1500   39.485   1.0153   40.729   1.8518   37.976   2.2478   63.819   1.4347   61.624   1.7976 2.194511 2.299921 
1 1 1    6   15    5 o   39.660   2.2215   15.751   1.2810   15.982   2.3667   15.477   2.7925   39.978   2.8578   39.341   3.4019 0.6366959 4.443013 
1 1 1    6   15    6 f   63.437   1.0397   40.248   0.9427   40.451   1.8418   40.035   1.9310   63.601   1.4318   63.274   1.5079 0.3278046 2.079425 
1 1 1    6   15    7 o  153.514   1.3812  235.668   3.0178  235.034   6.0405  236.301   6.0306  153.308   1.9575  153.721   1.9492 -0.4128265 2.762473 
1 1 1    6   15    8 o   86.940   0.9987   75.576   1.2376   73.179   2.4459   78.031   2.5053   85.545   1.4179   88.335   1.4069 -2.790535 1.997393 
1 1 1    6   15    9 o  118.464   1.0728  140.198   1.7929  138.564   3.3173  142.119   3.9015  117.713   1.4007  119.214   1.6253 -1.500435 2.145598 
1 1 1    6   15   10 o   69.396   1.1908   45.905   1.1311   34.361   1.8418   64.276   2.9311   58.619   1.5505   80.173   1.8076 -21.55408 2.381526 
1 1 1    6   15   11 o   69.541   0.8782   48.354   0.8713   49.156   1.7626   47.571   1.7230   70.111   1.2460   68.972   1.2380 1.139168 1.756405 
1 1 1    6   15   12 o   85.697   1.0326   73.409   1.2548   72.951   2.3568   73.931   2.6836   85.411   1.3687   85.983   1.5466 -0.5719757 2.065256 
1 1 1    6   15   13 o  114.610   1.2510  130.684   2.0302  141.882   4.4363  121.235   3.7431  119.114   1.8479  110.107   1.6868 9.007256 2.502006 
1 1 1    6   15   14 o   63.233   0.9206   39.972   0.8315   41.045   1.6933   38.936   1.6339   64.067   1.3082   62.399   1.2958 1.667812 1.841289 
1 1 1    6   15   15 o  103.138   1.3418  106.152   1.9456  108.580   4.3571  104.193   3.5154  104.202   2.0701  102.075   1.7077 2.126640 2.683564 
1 1 1    6   15   16 f   79.679   1.2457   63.424   1.4144   64.801   2.9905   62.187   2.6836   80.499   1.8365   78.859   1.6835 1.640480 2.491407 
1 1 1    6   15   17 o   97.705   1.3908   95.282   1.9258   97.925   4.1887   93.033   3.5649   98.957   2.0943   96.454   1.8306 2.503342 2.781557 
1 1 1    6   15   18 o  102.594   1.0911  105.276   1.5935  104.421   3.2579  106.094   3.1193  102.187   1.5818  103.002   1.5032 -0.8155975 2.182168 
1 1 1    6   15   19 o  108.898   1.0332  118.534   1.6000  120.512   3.3074  116.680   3.0995  109.778   1.4962  108.019   1.4253 1.759544 2.066414 
1 1 1    6   15   20 o   42.535   1.0629   18.028   0.6484   16.676   1.2180   19.567   1.3863   40.836   1.4651   44.235   1.5402 -3.398945 2.125703 
1 1 1    6   15   21 o   28.122   1.2681   7.9152   0.5198   7.5753   1.0497   8.2487   1.0299   27.523   1.8450   28.721   1.7402 -1.197222 2.536180 
1 1 1    6   15   22 o   8.7249   3.2634   0.7770   0.4988   1.0992   1.0497   0.4852   0.9506   10.484   4.1747   6.9658   5.0169 3.518359 6.526722 
1 1 1    6   15   23 o   55.553   1.7138   31.397   1.2205   28.974   3.3173   32.807   1.9310   53.828   2.9979   57.277   1.6615 -3.449196 3.427566 
1 1 1    6   15   24 o  227.513   4.7496  517.479   15.503  499.517   30.499  536.047   31.529  223.499   6.7221  231.527   6.7117 -8.028107 9.499124 
1 1 1    6   15   25 o  128.600   5.6546  165.380   14.864  165.380   14.864  ?   ?   128.600   5.6546  ?   ?       ?      ? 
1 1 1    6   15   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15   27 o   70.157   1.0408   49.231   1.0401   49.472   1.9904   48.967   2.1785   70.337   1.4009   69.977   1.5397 0.3599319 2.081644 
1 1 1    6   15   28 o   55.582   1.1178   30.865   0.8899   31.816   1.8518   29.984   1.7131   56.406   1.6182   54.758   1.5425 1.647964 2.235639 
1 1 1    6   15   29 o   30.339   1.6179   9.1800   0.7185   10.180   1.5151   8.2784   1.3665   31.906   2.2920   28.772   2.2841 3.133371 3.235764 
1 1 1    6   15   30 o   79.245   1.0419   62.775   1.1774   63.702   2.4261   61.900   2.2875   79.814   1.5056   78.677   1.4405 1.137131 2.083763 
1 1 1    6   15   31 o   90.564   1.0545   82.022   1.3616   82.923   2.7232   81.120   2.7232   91.062   1.4831   90.067   1.4993 0.9950027 2.108914 
1 1 1    6   15   32 o   67.857   0.9983   46.046   0.9680   46.046   1.9310   46.046   1.9409   67.857   1.4082   67.857   1.4154 0.000000 1.996561 
1 1 1    6   15   33 o   33.759   1.2725   11.374   0.6219   10.883   1.1784   11.922   1.3170   32.989   1.7401   34.529   1.8572 -1.539963 2.545029 
1 1 1    6   15   34 o   35.090   1.4360   12.317   0.7322   12.190   1.5052   12.437   1.4259   34.914   2.0928   35.267   1.9668 -0.3527489 2.871971 
1 1 1    6   15   35 o   85.597   1.0222   73.273   1.2477   74.436   2.4954   72.109   2.4954   86.277   1.4342   84.917   1.4568 1.359322 2.044355 
1 1 1    6   15   36 o   31.121   1.4609   9.6956   0.6633   9.2786   1.3467   10.100   1.3071   30.461   2.1357   31.781   1.9939 -1.320494 2.921797 
1 1 1    6   15   37 o   20.948   2.1678   4.4307   0.6807   5.4067   1.3764   3.4757   1.3467   23.252   2.7921   18.643   3.3168 4.608992 4.335556 
1 1 1    6   15   38 o   53.243   1.0793   28.336   0.8240   27.440   1.6141   29.272   1.6834   52.383   1.5187   54.103   1.5340 -1.720364 2.158576 
1 1 1    6   15   39 o   43.721   1.2557   19.113   0.7921   18.834   1.5646   19.399   1.6042   43.399   1.7666   44.044   1.7850 -0.6454926 2.511368 
1 1 1    6   15   40 o   8.2039   3.7950   0.6731   0.5842   0.6437   1.1586   0.7031   1.1784   8.0228   5.4019   8.3849   5.3317 -0.3621120 7.589974 
1 1 1    6   15   41 o   48.993   1.2152   23.998   0.8563   25.212   1.7428   22.825   1.6834   50.211   1.7065   47.776   1.7305 2.435516 2.430348 
1 1 1    6   15   42 o   12.126   2.5954   1.4700   0.5123   1.5052   1.0398   1.4358   1.0100   12.269   3.6843   11.983   3.6567 0.2858286 5.190868 
1 1 1    6   15   43 f   29.469   1.7556   8.6838   0.7625   8.7735   1.5349   8.5953   1.5151   29.620   2.4866   29.318   2.4791 0.3024254 3.511228 
1 1 1    6   15   44 o   89.698   1.0570   80.471   1.3516   79.209   2.7232   81.715   2.6836   89.000   1.5169   90.396   1.4723 -1.396523 2.113977 
1 1 1    6   15   45 o   17.381   2.5323   3.0244   0.6857   3.2480   1.3764   2.8024   1.3665   18.022   3.4823   16.740   3.6776 1.281864 5.064695 
1 1 1    6   15   46 o  102.852   1.1501  105.794   1.6858  106.728   3.3470  104.847   3.3965  103.309   1.6074  102.395   1.6453 0.9146423 2.300178 
1 1 1    6   15   47 o   43.672   1.3379   19.072   0.8442   19.032   1.6933   19.112   1.6834   43.626   1.8994   43.717   1.8847 -0.9069824E-01 2.675773 
1 1 1    6   15   48 o   35.532   1.4184   12.623   0.7326   12.111   1.4458   13.150   1.4854   34.800   2.0187   36.263   1.9932 -1.463123 2.836894 
1 1 1    6   15   49 o   46.289   1.6456   21.453   1.0987   20.963   2.3172   21.894   2.0894   45.786   2.4641   46.791   2.1818 -1.005463 3.291244 
1 1 1    6   15   50 o   23.423   2.6604   5.5305   0.9377   5.0403   2.0300   5.9513   1.7428   22.451   4.1394   24.395   3.3430 -1.944712 5.320733 
1 1 1    6   15   51 o   12.101   4.1673   1.5209   0.8609   1.0695   1.8319   1.9211   1.6240   10.341   6.6920   13.860   4.9681 -3.518785 8.334579 
1 1 1    6   16    0 o  118.209   1.8371  139.733   4.3769  139.733   4.3769  139.733   4.3769  118.209   1.8371  118.209   1.8371 -0.000000 0.000000 
1 1 1    6   16    1 o   62.317   1.2794   38.832   1.1436   39.996   2.3073   37.689   2.2677   63.242   1.7986   61.391   1.8199 1.851238 2.558701 
1 1 1    6   16    2 o  117.932   1.4629  139.075   2.4598  138.852   4.8225  139.307   5.0205  117.835   2.0288  118.028   2.1080 -0.1931229 2.925705 
1 1 1    6   16    3 o   79.426   1.2489   63.073   1.4182   64.039   2.8816   62.138   2.7925   80.024   1.7806   78.827   1.7518 1.196877 2.497895 
1 1 1    6   16    4 o  108.794   1.2454  118.392   1.9307  116.512   3.9114  120.225   3.8124  107.941   1.7969  109.647   1.7249 -1.706619 2.490826 
1 1 1    6   16    5 f   31.577   1.1954   9.9786   0.5458   9.8331   1.1487   10.110   1.0398   31.358   1.7810   31.797   1.5950 -0.4390278 2.390803 
1 1 1    6   16    6 o  116.985   1.2653  136.704   2.1046  140.644   4.4165  133.118   4.0204  118.593   1.8476  115.377   1.7293 3.216576 2.530670 
1 1 1    6   16    7 o   72.418   0.9176   52.426   0.9476   51.493   1.8518   53.404   1.9409   71.758   1.2789   73.078   1.3161 -1.319534 1.835110 
1 1 1    6   16    8 o   36.259   1.0733   13.138   0.5614   13.556   1.1586   12.744   1.0893   36.819   1.5411   35.699   1.4943 1.119713 2.146628 
1 1 1    6   16    9 o   86.546   1.0075   74.897   1.2415   75.060   2.5647   74.743   2.4063   86.637   1.4677   86.454   1.3806 0.1830673 2.015025 
1 1 1    6   16   10 o   35.452   1.0638   12.560   0.5442   13.368   1.1190   11.794   1.0596   36.563   1.4995   34.342   1.5095 2.220562 2.127657 
1 1 1    6   16   11 o   50.025   1.1447   25.109   0.8185   23.370   1.6933   26.736   1.5844   48.342   1.7208   51.707   1.5100 -3.365150 2.289358 
1 1 1    6   16   12 o   83.221   1.3662   69.279   1.6196   68.832   3.4163   69.683   3.0796   82.965   2.0340   83.476   1.8247 -0.5116577 2.732487 
1 1 1    6   16   13 o   98.619   1.3134   97.265   1.8425   97.073   3.8718   97.440   3.5154   98.526   1.9457   98.712   1.7648 -0.1857605 2.626847 
1 1 1    6   16   14 o   53.728   1.4545   29.075   1.1052   26.935   2.4261   30.866   2.0300   51.898   2.2870   55.557   1.7979 -3.658497 2.909027 
1 1 1    6   16   15 o   57.277   1.3439   32.805   1.1063   32.678   2.1785   32.935   2.2478   57.165   1.8747   57.389   1.9261 -0.2247543 2.687845 
1 1 1    6   16   16 o   61.316   1.2444   37.594   1.0940   35.777   2.1587   39.461   2.2181   59.814   1.7781   62.818   1.7414 -3.003857 2.488788 
1 1 1    6   16   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   21 o   52.546   1.3142   27.637   0.9926   26.469   2.0102   28.776   1.9607   51.448   1.9179   53.644   1.7974 -2.195473 2.628458 
1 1 1    6   16   22 o   72.318   1.0494   52.297   1.0842   52.592   2.1884   52.007   2.1488   72.520   1.4935   72.116   1.4748 0.4039307 2.098891 
1 1 1    6   16   23 o   61.394   1.0509   37.685   0.9229   37.342   1.8022   38.045   1.8914   61.108   1.4573   61.681   1.5146 -0.5725861 2.101804 
1 1 1    6   16   24 o   20.739   2.3478   4.3067   0.7422   4.1491   1.5250   4.4561   1.4458   20.369   3.4510   21.109   3.1843 -0.7400761 4.695597 
1 1 1    6   16   25 o   79.939   0.9899   63.899   1.1288   64.653   2.2776   63.158   2.2379   80.407   1.4040   79.472   1.3958 0.9352493 1.979741 
1 1 1    6   16   26 o   24.355   1.6596   5.9319   0.5991   5.8919   1.2081   5.9711   1.1883   24.273   2.3726   24.436   2.3212 -0.1626358 3.319189 
1 1 1    6   16   27 o   46.497   0.9334   21.647   0.6214   20.250   1.2477   23.033   1.2378   45.000   1.3656   47.993   1.2727 -2.992237 1.866715 
1 1 1    6   16   28 o   28.760   1.7184   8.2772   0.7277   8.0011   1.4755   8.5458   1.4358   28.286   2.4978   29.233   2.3605 -0.9468670 3.436741 
1 1 1    6   16   29 o   2.2801   6.5682  -0.0758   0.6050  -0.3169   1.1190   0.2080   1.3170   0.0000   10.578   4.5602   7.7888 -4.560159 13.13631 
1 1 1    6   16   30 o   65.533   1.0016   42.948   0.9382   43.353   1.8716   42.541   1.8815   65.843   1.4062   65.223   1.4267 0.6195297 2.003236 
1 1 1    6   16   31 o   54.662   1.1333   29.872   0.8879   29.598   1.7230   30.163   1.8319   54.404   1.5611   54.921   1.6432 -0.5162926 2.266570 
1 1 1    6   16   32 o   32.848   1.5586   10.799   0.7475   10.407   1.5151   11.180   1.4755   32.261   2.2684   33.436   2.1380 -1.175686 3.117189 
1 1 1    6   16   33 o   37.343   1.3049   13.954   0.7053   14.339   1.3863   13.556   1.4358   37.866   1.7883   36.819   1.9008 1.047447 2.609828 
1 1 1    6   16   34 o   58.762   1.1055   34.529   0.9306   34.569   1.8914   34.490   1.8319   58.796   1.5870   58.728   1.5395 0.6740952E-01 2.211025 
1 1 1    6   16   35 o   51.467   1.0461   26.488   0.7724   26.687   1.5547   26.291   1.5349   51.659   1.4834   51.275   1.4755 0.3848076 2.092284 
1 1 1    6   16   36 o   84.243   1.0403   70.967   1.2501   70.406   2.4855   71.535   2.5152   83.908   1.4682   84.578   1.4741 -0.6700058 2.080527 
1 1 1    6   16   37 o   23.217   1.9902   5.3869   0.6926   5.5652   1.4259   5.2186   1.3467   23.591   2.8501   22.844   2.7786 0.7463894 3.980453 
1 1 1    6   16   38 o   45.709   1.2142   20.893   0.7996   21.122   1.6042   20.666   1.5943   45.958   1.7133   45.460   1.7209 0.4982719 2.428385 
1 1 1    6   16   39 o   4.5602   6.4101   0.0062   0.6634   0.8318   1.3170  -0.8318   1.3368   9.1203   5.5385   0.0000   11.562 9.120317 12.82021 
1 1 1    6   16   40 o   54.820   1.0957   30.049   0.8614   30.509   1.7428   29.598   1.7032   55.235   1.5557   54.404   1.5434 0.8309250 2.191458 
1 1 1    6   16   41 o   33.919   1.7531   11.508   0.8714   11.239   1.7527   11.774   1.7329   33.525   2.5194   34.313   2.4385 -0.7882423 3.506231 
1 1 1    6   16   42 o   45.043   1.1167   20.309   0.7226   19.597   1.4755   20.993   1.4160   44.268   1.6363   45.818   1.5201 -1.549889 2.233369 
1 1 1    6   16   43 o   66.406   1.1897   44.098   1.1313   42.947   2.2478   45.264   2.2776   65.534   1.6932   67.278   1.6719 -1.744690 2.379473 
1 1 1    6   16   44 o   54.112   1.1411   29.282   0.8862   29.172   1.7824   29.390   1.7626   54.012   1.6256   54.213   1.6020 -0.2012939 2.282298 
1 1 1    6   16   45 o   80.736   1.1911   65.178   1.3734   65.395   2.8024   64.970   2.6935   80.867   1.7145   80.604   1.6538 0.2637024 2.382174 
1 1 1    6   16   46 o   56.010   1.4897   31.364   1.1969   31.500   2.5350   31.242   2.2677   56.124   2.2147   55.895   1.9930 0.2298393 2.979397 
1 1 1    6   16   47 o   53.175   1.4220   28.274   1.0806   28.301   2.3370   28.252   2.0102   53.199   2.1529   53.152   1.8585 0.4655457E-01 2.844096 
1 1 1    6   16   48 o   45.734   1.6565   20.947   1.0957   21.716   2.1290   20.132   2.2577   46.600   2.2309   44.868   2.4491 1.732159 3.312901 
1 1 1    6   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17   11 o   54.885   2.3580   0.0000   0.0000  ?   ?    30.123   2.6439  ?   ?    54.885   2.3580      ?      ? 
1 1 1    6   17   12 o   82.266   1.0733   67.682   1.2598   67.416   2.5548   67.940   2.4855   82.107   1.5413   82.426   1.4942 -0.3189774 2.146679 
1 1 1    6   17   13 o   86.262   0.8224   74.412   1.0100   74.179   2.0201   74.644   2.0201   86.127   1.1649   86.397   1.1613 -0.2697678 1.644825 
1 1 1    6   17   14 o   12.522   2.9854   1.6278   0.5950   1.1883   1.2972   2.0003   1.0992   10.901   4.8646   14.143   3.4621 -3.242281 5.970823 
1 1 1    6   17   15 o   80.367   1.0643   64.590   1.2196   64.524   2.5053   64.653   2.3766   80.327   1.5446   80.407   1.4645 -0.8009338E-01 2.128510 
1 1 1    6   17   16 o   19.296   2.2467   3.7252   0.6552   3.7035   1.4458   3.7431   1.1982   19.244   3.4475   19.347   2.8819 -0.1026382 4.493394 
1 1 1    6   17   17 o   37.066   1.4244   13.817   0.7541   12.982   1.6537   14.517   1.3863   36.031   2.2261   38.101   1.7778 -2.070465 2.848874 
1 1 1    6   17   18 o   59.674   1.3817   35.422   1.1763   38.293   2.5845   33.025   2.1587   61.881   2.0542   57.467   1.8485 4.414051 2.763463 
1 1 1    6   17   19 o   60.711   0.9584   36.866   0.8318   36.094   1.6735   37.629   1.6537   60.078   1.3770   61.343   1.3334 -1.264091 1.916801 
1 1 1    6   17   20 o   51.187   0.9022   26.187   0.6599   26.548   1.3764   25.855   1.2675   51.525   1.3188   50.848   1.2315 0.6771011 1.804373 
1 1 1    6   17   21 o   80.910   0.9058   65.465   1.0447   65.722   2.0894   65.207   2.0894   81.069   1.2786   80.751   1.2835 0.3182068 1.811686 
1 1 1    6   17   22 o   39.817   1.0537   15.856   0.6034   15.775   1.2477   15.933   1.1685   39.717   1.5408   39.916   1.4378 -0.1989594 2.107467 
1 1 1    6   17   23 o   32.818   1.1513   10.773   0.5470   11.546   1.1091   10.021   1.0794   33.980   1.5945   31.656   1.6612 2.323374 2.302660 
1 1 1    6   17   24 o   24.680   1.4134   6.0995   0.5123   5.7830   1.0398   6.4069   1.0100   24.048   2.0725   25.312   1.9222 -1.263889 2.826714 
1 1 1    6   17   25 o   60.264   1.0389   36.317   0.8962   36.391   1.7923   36.243   1.7923   60.325   1.4677   60.202   1.4706 0.1232414 2.077724 
1 1 1    6   17   26 o   38.617   1.4356   14.909   0.8044   15.477   1.6339   14.358   1.5844   39.341   2.0245   37.893   2.0359 1.448807 2.871151 
1 1 1    6   17   27 o   53.036   0.9968   28.128   0.7574   28.093   1.5349   28.162   1.4953   53.003   1.4287   53.068   1.3906 -0.6534958E-01 1.993692 
1 1 1    6   17   28 o   52.438   1.0793   27.489   0.8115   27.895   1.6636   27.103   1.5844   52.816   1.5521   52.060   1.5001 0.7553596 2.158526 
1 1 1    6   17   29 o   41.375   1.3015   17.139   0.7771   16.438   1.5844   17.814   1.5250   40.544   1.9090   42.207   1.7694 -1.663345 2.602905 
1 1 1    6   17   30 o   27.421   1.7294   7.5171   0.7004   7.7338   1.4259   7.3080   1.3764   27.810   2.4554   27.033   2.4361 0.7764053 3.458784 
1 1 1    6   17   31 o   27.110   1.7205   7.3812   0.6857   6.5554   1.3863   8.1893   1.3566   25.604   2.5776   28.617   2.2795 -3.013433 3.440954 
1 1 1    6   17   32 o   34.291   1.6155   11.785   0.8056   11.269   1.6834   12.259   1.5448   33.569   2.4201   35.013   2.1406 -1.443871 3.230950 
1 1 1    6   17   33 o   11.594   3.4046   1.3780   0.6610   1.7923   1.3170   0.9605   1.3269   13.388   4.2456   9.8007   5.3237 3.587133 6.809260 
1 1 1    6   17   34 o   5.2421   6.4581   0.3874   0.6044   1.0992   1.0100  -0.6734   1.5052   10.484   4.0390   0.0000   12.269 10.48412 12.91628 
1 1 1    6   17   35 o   27.985   1.7083   7.8115   0.7030   8.2784   1.4953   7.3971   1.3269   28.772   2.4906   27.198   2.3388 1.574623 3.416655 
1 1 1    6   17   36 f   43.530   1.1559   18.981   0.7212   18.369   1.5151   19.537   1.3764   42.859   1.7325   44.201   1.5305 -1.342159 2.311704 
1 1 1    6   17   37 f   33.709   1.7222   11.368   0.8465   11.269   1.7923   11.457   1.6042   33.569   2.5711   33.848   2.2921 -0.2790756 3.444469 
1 1 1    6   17   38 o   39.650   1.2720   15.744   0.7266   15.260   1.5151   16.190   1.3962   39.064   1.8934   40.237   1.6991 -1.173790 2.543977 
1 1 1    6   17   39 o   22.560   2.2239   5.1165   0.7521   4.0897   1.4656   6.1989   1.5448   20.223   3.3466   24.898   2.9299 -4.674610 4.447895 
1 1 1    6   17   40 o   16.980   2.5479   2.8873   0.6758   3.0796   1.3467   2.6935   1.3566   17.549   3.4900   16.412   3.7131 1.137178 5.095802 
1 1 1    6   17   41 f   31.619   1.8113   10.008   0.8414   9.6152   1.7131   10.388   1.6537   31.008   2.6492   32.230   2.4708 -1.221394 3.622548 
1 1 1    6   17   42 o   34.192   2.0943   11.745   1.0444   11.061   2.2478   12.338   1.9508   33.258   3.2232   35.126   2.6750 -1.867992 4.188619 
1 1 1    6   17   43 o   28.643   2.2931   8.2066   0.9783   8.1497   2.0498   8.2586   1.8716   28.548   3.3890   28.738   3.0901 -0.1901455 4.586287 
1 1 1    6   17   44 o   18.786   3.6862   3.5152   1.0924   3.6441   2.5152   3.4163   1.9310   19.089   5.7284   18.483   4.6409 0.6061687 7.372455 
1 1 1    6   17   45 o   25.923   2.2431   6.6695   0.8662   7.5357   1.9112   5.9513   1.5844   27.451   3.2845   24.395   3.0559 3.055906 4.486268 
1 1 1    6   18    0 o   12.627   3.3882   1.5943   0.9704   1.5943   0.9704   1.5943   0.9704   12.627   3.3882   12.627   3.3882 -0.000000 0.000000 
1 1 1    6   18    1 o   42.387   1.7694   17.865   1.0716   17.092   1.9013   18.864   2.4558   41.342   2.2388   43.433   2.7407 -2.090870 3.538852 
1 1 1    6   18    2 o   66.835   0.9054   44.669   0.8639   44.610   1.7131   44.729   1.7428   66.791   1.2704   66.880   1.2905 -0.8889771E-01 1.810861 
1 1 1    6   18    3 o   52.264   1.1620   27.310   0.8691   27.212   1.6537   27.420   1.8319   52.165   1.5617   52.364   1.7210 -0.1989441 2.323920 
1 1 1    6   18    4 f   71.993   1.5229   51.675   1.5694   56.315   3.3272   47.532   2.9707   75.043   2.1850   68.943   2.1218 6.100182 3.045744 
1 1 1    6   18    5 o   47.032   1.0877   22.109   0.7346   22.558   1.5151   21.686   1.4259   47.495   1.5691   46.569   1.5066 0.9264069 2.175302 
1 1 1    6   18    6 o   61.293   1.0538   37.588   0.9219   38.015   1.7725   37.124   1.9211   61.657   1.4210   60.930   1.5566 0.7270126 2.107681 
1 1 1    6   18    7 o   10.752   10.119   2.4581   1.6940  -0.0990   3.6936   4.6244   3.1292   0.0000   19.219   21.504   6.3408 -21.50447 20.23772 
1 1 1    6   18    8 f   74.304   1.9430   55.289   1.9458   55.582   3.2183   54.840   4.9215   74.553   2.1280   74.054   3.2515 0.4997635 3.885987 
1 1 1    6   18    9 o   32.901   1.3731   10.861   0.6490   10.437   1.4160   11.219   1.1982   32.307   2.1219   33.495   1.7432 -1.188858 2.746136 
1 1 1    6   18   10 o   71.276   1.1951   50.897   1.2133   52.651   2.3271   48.987   2.5350   72.561   1.5862   69.991   1.7881 2.570213 2.390263 
1 1 1    6   18   11 o   56.864   0.9906   32.299   0.7990   31.886   1.4755   32.787   1.7428   56.467   1.2917   57.260   1.5022 -0.7923508 1.981144 
1 1 1    6   18   12 o   34.527   1.6809   12.099   0.8330   9.8826   1.7329   14.151   1.6042   31.437   2.6449   37.617   2.0750 -6.180595 3.361767 
1 1 1    6   18   13 o   48.352   0.9898   23.390   0.6847   23.112   1.4259   23.647   1.3170   48.075   1.4608   48.628   1.3358 -0.5529594 1.979520 
1 1 1    6   18   14 o   43.711   0.9856   19.104   0.6185   19.201   1.2675   19.013   1.2081   43.819   1.4232   43.603   1.3640 0.2152138 1.971280 
1 1 1    6   18   15 o   9.8770   4.0943   1.1387   0.6578   0.4753   1.5052   1.6537   1.1685   6.8943   7.1786   12.860   3.9397 -5.965321 8.188674 
1 1 1    6   18   16 o   54.700   1.2748   29.980   0.9918   29.212   2.1488   30.638   1.8418   54.048   1.9526   55.352   1.6395 -1.303425 2.549625 
1 1 1    6   18   17 o   67.965   1.0197   46.201   0.9901   45.601   2.0003   46.789   1.9607   67.528   1.4652   68.402   1.4185 -0.8741837 2.039326 
1 1 1    6   18   18 o   57.404   0.8666   32.921   0.7080   33.539   1.5052   32.371   1.3368   57.913   1.2852   56.895   1.1629 1.017769 1.733271 
1 1 1    6   18   19 o   77.485   0.9830   60.015   1.0858   60.999   2.2379   59.088   2.1092   78.102   1.4198   76.868   1.3599 1.233246 1.966027 
1 1 1    6   18   20 o   92.432   1.4320   85.419   1.8884   85.923   3.9313   84.953   3.6342   92.695   2.0968   92.170   1.9508 0.5249405 2.863973 
1 1 1    6   18   21 o   24.228   2.1309   5.8744   0.7748   6.1098   1.5349   5.6345   1.5646   24.718   2.9310   23.737   3.0940 0.9809418 4.261879 
1 1 1    6   18   22 o   7.5458   6.9646   1.0860   0.8360   2.2776   1.6240  -0.1782   1.7230   15.092   4.6608   0.0000   13.126 15.09156 13.92927 
1 1 1    6   18   23 o   15.237   3.0763   2.3213   0.7574   2.3865   1.5349   2.2577   1.4953   15.448   4.3542   15.026   4.3469 0.4224300 6.152577 
1 1 1    6   18   24 o   49.191   1.1723   24.184   0.8287   23.558   1.6141   24.845   1.7032   48.536   1.6352   49.845   1.6802 -1.308491 2.344567 
1 1 1    6   18   25 o   72.731   1.0200   52.897   1.0595   52.611   2.1092   53.186   2.1290   72.534   1.4397   72.929   1.4453 -0.3948364 2.040008 
1 1 1    6   18   26 o   27.725   1.5795   7.5857   0.6269   8.4368   1.4953   6.9713   1.0794   29.046   2.4690   26.403   1.9705 2.643047 3.158910 
1 1 1    6   18   27 o   10.667   3.9822   1.1505   0.7521   1.4656   1.5448   0.8516   1.4656   12.106   5.2443   9.2283   5.9940 2.877760 7.964316 
1 1 1    6   18   28 o   35.587   1.1737   12.670   0.6037   12.467   1.2378   12.863   1.1784   35.309   1.7113   35.865   1.6068 -0.5565147 2.347449 
1 1 1    6   18   29 o   59.766   1.0930   35.709   0.9354   35.074   1.8319   36.372   1.9112   59.224   1.5270   60.309   1.5642 -1.085239 2.185930 
1 1 1    6   18   30 o   9.6478   4.4610   0.9302   0.8034   0.9407   1.7230   0.9209   1.5052   9.6991   6.6219   9.5965   5.9794 0.1026392 8.922040 
1 1 1    6   18   31 o   32.157   1.6445   10.340   0.7748   10.645   1.5646   10.041   1.5349   32.627   2.3155   31.688   2.3358 0.9392071 3.289009 
1 1 1    6   18   32 o   21.968   2.0582   5.0074   0.6400   3.9313   1.4953   5.8127   1.1190   19.827   3.4675   24.110   2.2185 -4.282173 4.116476 
1 1 1    6   18   33 o   36.188   1.4261   13.094   0.7497   13.170   1.5349   13.022   1.4656   36.291   2.0564   36.086   1.9765 0.2052269 2.852294 
1 1 1    6   18   34 o   41.400   1.4666   17.157   0.8788   15.943   1.7527   18.379   1.7626   39.929   2.1376   42.871   2.0087 -2.942051 2.933298 
1 1 1    6   18   35 o   48.669   1.3511   23.687   0.9481   23.627   1.9112   23.746   1.8815   48.608   1.9277   48.730   1.8937 -0.1220779 2.702232 
1 1 1    6   18   36 o   41.619   1.3486   17.314   0.8115   16.913   1.5844   17.735   1.6636   41.126   1.8832   42.113   1.9309 -0.9874001 2.697147 
1 1 1    6   18   37 o   8.5136   4.6545   0.8041   0.7272   0.4159   1.6240   1.1190   1.3170   6.4490   7.8335   10.578   5.0295 -4.129107 9.309082 
1 1 1    6   18   38 o   68.841   1.4164   47.343   1.3955   48.551   2.9311   46.244   2.6637   69.679   2.0725   68.003   1.9311 1.675789 2.832741 
1 1 1    6   18   39 o   27.094   2.4999   7.3268   1.0152   7.5753   2.1785   7.1099   1.9013   27.523   3.7078   26.664   3.3542 0.8588886 4.999877 
1 1 1    6   18   40 o   57.487   1.6457   33.061   1.3633   32.549   2.7925   33.549   2.6637   57.052   2.3970   57.922   2.2555 -0.8698845 3.291319 
1 1 1    6   18   41 o   2.8582   8.7657   0.0367   1.0342   0.3268   1.9607  -0.2872   2.1884   5.7165   9.4079   0.0000   14.793 5.716462 17.53144 
1 1 1    6   19    0 o   23.528   2.9880   5.5354   1.4953   5.5354   1.4953   5.5354   1.4953   23.528   2.9880   23.528   2.9880 -0.000000 0.000000 
1 1 1    6   19    1 o   34.092   1.4318   11.686   0.7024   12.398   1.3170   10.873   1.5052   35.211   1.8230   32.974   2.2084 2.236534 2.863636 
1 1 1    6   19    2 o   56.969   1.1565   32.545   0.9293   31.589   2.0597   33.331   1.6933   56.204   1.8034   57.733   1.4483 -1.529633 2.312997 
1 1 1    6   19    3 o   36.002   2.2548   12.901   1.1779   13.507   2.6836   12.428   2.0993   36.752   3.4856   35.253   2.8614 1.499020 4.509674 
1 1 1    6   19    4 f   57.371   1.4610   32.927   1.2041   32.579   2.4954   33.252   2.3271   57.078   2.1456   57.665   1.9836 -0.5868454 2.922081 
1 1 1    6   19    5 o   26.078   1.3552   6.8089   0.5171   6.5554   1.0596   7.0505   1.0100   25.604   1.9917   26.553   1.8383 -0.9493008 2.710402 
1 1 1    6   19    6 o   42.594   1.2443   18.141   0.7649   17.636   1.5151   18.656   1.5448   41.995   1.7667   43.193   1.7527 -1.197285 2.488584 
1 1 1    6   19    7 o   52.731   1.7376   27.868   1.3117   27.063   2.8420   28.559   2.4360   52.022   2.6633   53.440   2.2325 -1.417816 3.475281 
1 1 1    6   19    8 o   59.599   1.7542   35.378   1.4458   34.698   2.4558   36.352   3.5154   58.905   2.0489   60.292   2.8480 -1.387363 3.508427 
1 1 1    6   19    9 o  107.372   1.8225  115.282   2.7981  115.016   5.4562  115.561   5.7434  107.246   2.5143  107.499   2.6390 -0.2536163 3.644995 
1 1 1    6   19   10 o   60.761   1.9485   36.991   1.6984   35.936   3.6342   37.916   3.1886   59.946   2.9582   61.576   2.5369 -1.629719 3.897005 
1 1 1    6   19   11 o   28.402   2.7266   8.2970   1.0537   7.2189   2.7628   8.9617   1.7032   26.868   4.7258   29.936   2.7211 -3.068134 5.453196 
1 1 1    6   19   12 o   18.375   1.8591   3.3741   0.5160   3.3272   0.9803   3.4262   1.0893   18.241   2.5140   18.510   2.7396 -0.2694492 3.718285 
1 1 1    6   19   13 o   42.840   1.5372   18.422   0.9497   17.002   1.9607   19.755   1.8418   41.234   2.3126   44.447   2.0258 -3.212929 3.074440 
1 1 1    6   19   14 o   30.615   1.5457   9.3681   0.6767   9.4073   1.5547   9.3380   1.1982   30.671   2.4376   30.558   1.9014 0.1132088 3.091417 
1 1 1    6   19   15 o   36.355   1.4144   13.253   0.7371   12.834   1.6141   13.606   1.3566   35.824   2.1861   36.886   1.7953 -1.062283 2.828784 
1 1 1    6   19   16 o   64.098   0.8929   41.089   0.8162   40.966   1.6834   41.204   1.5844   64.005   1.3018   64.190   1.2225 -0.1853867 1.785841 
1 1 1    6   19   17 o   40.475   1.2960   16.395   0.7564   16.101   1.5745   16.666   1.4557   40.126   1.9162   40.824   1.7455 -0.6972656 2.592012 
1 1 1    6   19   18 o   24.383   2.7731   5.9712   0.9871   5.8028   2.3865   6.0900   1.6834   24.089   4.5279   24.678   3.2029 -0.5888634 5.546228 
1 1 1    6   19   19 o   18.046   3.0006   3.3038   0.8403   2.8123   1.8022   3.7332   1.5745   16.770   4.7116   19.322   3.7169 -2.551645 6.001197 
1 1 1    6   19   20 o   24.426   3.1485   5.9699   1.1496   5.9414   2.7034   5.9910   2.0003   24.375   5.0270   24.476   3.7924 -0.1013527 6.297009 
1 1 1    6   19   21 o   61.789   1.2463   38.181   1.1033   38.104   2.2677   38.253   2.1488   61.729   1.8102   61.849   1.7134 -0.1201973 2.492544 
1 1 1    6   19   22 o   6.7486   5.3302   0.5759   0.7154   1.0398   1.4259   0.1089   1.4358   10.197   5.5057   3.3004   9.1285 6.896424 10.66032 
1 1 1    6   19   23 f   34.951   1.5689   12.218   0.7996   11.556   1.5844   12.893   1.6141   33.994   2.2555   35.907   2.1814 -1.912453 3.137800 
1 1 1    6   19   24 o   79.194   1.0555   62.716   1.1932   62.504   2.3766   62.930   2.3964   79.059   1.4890   79.328   1.4963 -0.2688370 2.110945 
1 1 1    6   19   25 o   18.713   2.1156   3.5334   0.5981   3.0796   1.2477   3.9511   1.1487   17.549   3.2534   19.877   2.7053 -2.328346 4.231212 
1 1 1    6   19   26 o   60.351   1.0525   36.383   0.9050   37.114   1.9310   35.738   1.7032   60.921   1.5647   59.781   1.4080 1.140350 2.104916 
1 1 1    6   19   27 o   43.666   1.4577   19.071   0.9203   18.923   1.8914   19.211   1.7923   43.501   2.1222   43.830   1.9991 -0.3288269 2.915437 
1 1 1    6   19   28 o   11.446   3.5303   1.4083   0.6560   0.6833   1.3071   2.1389   1.3170   8.2660   5.8421   14.625   3.9651 -6.359055 7.060616 
1 1 1    6   19   29 o   38.190   1.4367   14.563   0.7882   14.844   1.7329   14.329   1.4458   38.528   2.1869   37.853   1.8638 0.6741524 2.873348 
1 1 1    6   19   30 o   59.837   1.1223   35.848   0.9593   34.807   1.9904   36.817   1.8518   58.997   1.6634   60.677   1.5072 -1.679710 2.244655 
1 1 1    6   19   31 o   49.384   1.1954   24.383   0.8490   23.578   1.6735   25.212   1.7230   48.557   1.6937   50.211   1.6874 -1.654282 2.390823 
1 1 1    6   19   32 o   18.585   2.8785   3.4639   0.8349   3.2876   1.7527   3.6243   1.5943   18.132   4.3189   19.038   3.8066 -0.9058075 5.757055 
1 1 1    6   19   33 o   26.319   2.4069   6.9232   0.9523   7.5852   1.9607   6.2979   1.8518   27.541   3.3552   25.096   3.4520 2.445642 4.813847 
1 1 1    6   19   34 o   44.519   1.7869   19.829   1.1475   19.696   2.4756   19.943   2.1389   44.380   2.7066   44.658   2.3338 -0.2780380 3.573802 
1 1 1    6   19   35 o   14.441   3.3907   2.0709   0.8011   2.5548   1.7527   1.6636   1.4755   15.984   4.7708   12.898   4.8193 3.085729 6.781343 
1 1 1    6   19   36 o   43.522   1.9956   19.043   1.2590   17.111   2.5944   20.864   2.4459   41.366   3.0253   45.678   2.6032 -4.311653 3.991127 
1 1 1    6   19   37 o   57.831   1.8232   33.367   1.5203   35.332   3.2183   31.608   2.8816   59.441   2.6482   56.221   2.5068 3.219124 3.646498 
1 1 1    6   20    0 o   38.347   2.2332   14.705   1.7626   14.705   1.7626   14.705   1.7626   38.347   2.2332   38.347   2.2332 -0.000000 0.000000 
1 1 1    6   20    1 o   38.702   1.8102   15.206   0.9996   17.141   1.8617   12.962   2.1587   41.402   2.1903   36.003   2.8826 5.398647 3.620331 
1 1 1    6   20    2 o   38.032   1.0562   14.453   0.5786   14.903   1.1982   14.032   1.1190   38.605   1.5219   37.459   1.4650 1.145638 2.112393 
1 1 1    6   20    3 o   21.230   1.8117   4.5033   0.5763   4.7532   1.1883   4.2679   1.1190   21.802   2.5733   20.659   2.5507 1.142746 3.623303 
1 1 1    6   20    4 o   38.347   4.1056   14.705   3.3173   14.705   3.3173  ?   ?    38.347   4.1056  ?   ?       ?      ? 
1 1 1    6   20    5 o   41.743   2.7277   16.866   1.6104   14.319   2.6439   20.835   4.1194   37.840   3.3457   45.645   4.3090 -7.804703 5.455383 
1 1 1    6   20    6 o   58.949   1.8393   34.795   1.5636   36.065   3.0499   33.460   3.2084   60.054   2.4878   57.845   2.7098 2.208961 3.678611 
1 1 1    6   20    7 o   43.959   0.9955   19.323   0.6288   19.498   1.2675   19.151   1.2477   44.156   1.4127   43.762   1.4031 0.3942108 1.991020 
1 1 1    6   20    8 f   14.398   2.8639   2.1513   0.6382   1.5943   1.4061   2.6142   1.1685   12.627   4.6952   16.169   3.2806 -3.542088 5.727800 
1 1 1    6   20    9 o   42.913   2.4521   18.252   1.4864   19.399   3.6342   17.458   2.5152   44.044   3.9486   41.783   2.9086 2.261379 4.904257 
1 1 1    6   20   10 o   24.583   3.2991   6.2414   1.2024   7.3773   2.1785   4.8423   2.6836   27.161   3.7513   22.005   5.4281 5.155996 6.598208 
1 1 1    6   20   11 o   23.562   3.2341   5.5241   1.1766   6.1098   2.5449   5.0205   2.1884   24.718   4.7009   22.407   4.4430 2.311462 6.468266 
1 1 1    6   20   12 o   64.390   1.0725   41.542   0.9837   43.105   1.8914   39.847   2.0498   65.655   1.4249   63.125   1.6033 2.529827 2.144953 
1 1 1    6   20   13 o   43.185   1.9190   18.702   1.1979   19.359   2.2478   17.953   2.5647   43.999   2.4843   42.371   2.9255 1.628040 3.838006 
1 1 1    6   20   14 o   26.836   3.4601   7.3409   1.3685   8.0209   2.3865   6.4267   3.2084   28.321   3.9393   25.351   5.6895 2.970419 6.920134 
1 1 1    6   20   15 o   26.493   1.8455   7.0547   0.6996   6.7930   1.6438   7.2486   1.2180   26.063   2.9828   26.923   2.1742 -0.8596706 3.691081 
1 1 1    6   20   16 o   10.703   3.1180   1.1278   0.5470   0.6139   0.9407   1.8418   1.3071   7.8355   4.6332   13.571   4.1739 -5.735977 6.235979 
1 1 1    6   20   17 o   54.861   0.9475   30.078   0.7387   30.381   1.5943   29.816   1.3764   55.119   1.4277   54.604   1.2462 0.5144196 1.895086 
1 1 1    6   20   18 o   54.459   1.1404   29.658   0.8911   29.608   1.8022   29.707   1.7626   54.413   1.6316   54.504   1.5937 -0.9091949E-01 2.280762 
1 1 1    6   20   19 o   24.000   3.5623   5.8602   1.2886   5.1294   2.9509   6.4267   2.2875   22.648   5.7777   25.351   4.1688 -2.702579 7.124667 
1 1 1    6   20   20 o   45.287   1.4214   20.472   0.9287   19.458   1.7725   21.587   1.9508   44.111   1.9654   46.462   2.0539 -2.350597 2.842754 
1 1 1    6   20   21 o   28.909   2.0700   8.3594   0.8882   8.4269   1.7329   8.2883   1.8220   29.029   2.8453   28.789   3.0074 0.2397747 4.140068 
1 1 1    6   20   22 o   67.571   1.4278   45.584   1.3546   45.056   2.4063   46.264   3.0995   67.124   1.7691   68.018   2.2415 -0.8939514 2.855522 
1 1 1    6   20   23 o   6.1140   4.7000   0.5185   0.4469  -0.0198   0.6932   1.4953   1.2576   0.0000   8.3257   12.228   4.3637 -12.22810 9.399920 
1 1 1    6   20   24 o   22.439   1.9268   5.0699   0.6433   4.4165   1.3170   5.6939   1.2576   21.015   2.9293   23.862   2.5038 -2.846455 3.853562 
1 1 1    6   20   25 o   33.450   1.7904   11.190   0.8788   11.398   1.7527   10.982   1.7626   33.760   2.5030   33.139   2.5605 0.6216850 3.580724 
1 1 1    6   20   26 f   24.135   2.3496   5.8290   0.8565   5.5850   1.7230   6.0702   1.7032   23.633   3.4008   24.638   3.2431 -1.005209 4.699217 
1 1 1    6   20   27 o   33.628   1.7464   11.316   0.8559   11.180   1.8220   11.437   1.6141   33.436   2.6219   33.819   2.3076 -0.3828125 3.492752 
1 1 1    6   20   28 o   41.043   1.4451   16.814   0.8546   17.329   1.8418   16.369   1.5943   41.628   2.1564   40.458   1.9245 1.170147 2.890297 
1 1 1    6   20   29 o   18.953   2.1415   3.6229   0.6107   3.2777   1.3170   3.9214   1.1388   18.104   3.3309   19.802   2.6923 -1.697996 4.282917 
1 1 1    6   20   30 o   12.884   4.6745   1.7270   1.0199   1.3269   2.3667   2.0300   1.7923   11.519   7.6995   14.248   5.3030 -2.728571 9.349030 
1 1 1    6   20   31 o   29.970   2.5305   9.0113   1.1268   8.5953   2.4063   9.3776   2.1191   29.318   3.8509   30.623   3.2839 -1.305109 5.060996 
1 1 1    6   20   32 o   11.370   6.1518   1.7984   1.1042   0.2278   2.3172   3.2282   2.1092   4.7724   11.180   17.967   5.1357 -13.19478 12.30353 
1 1 1    6   21    0 o   29.720   3.7751   8.8329   2.3865   8.8329   2.3865   8.8329   2.3865   29.720   3.7751   29.720   3.7751 -0.000000 0.000000 
1 1 1    6   21    1 o   36.838   1.6792   13.625   0.8985   12.220   1.8220   14.992   1.7725   34.957   2.5156   38.720   2.2250 -3.763317 3.358425 
1 1 1    6   21    2 o   20.216   2.0969   4.0796   0.6423   3.8718   1.2279   4.3075   1.3467   19.677   2.9056   20.755   3.0241 -1.077637 4.193765 
1 1 1    6   21    3 o   22.032   2.4125   4.8795   0.8045   4.0897   1.5943   5.6840   1.6240   20.223   3.6181   23.841   3.1922 -3.618109 4.825002 
1 1 1    6   21    4 o   25.605   1.7882   6.7292   0.6490   7.6744   1.1586   5.5255   1.4755   27.703   2.0176   23.506   2.9529 4.196171 3.576400 
1 1 1    6   21    5 o   5.2891   6.5679   0.1507   0.7453  -0.6437   1.3566   1.1190   1.6537   0.0000   11.647   10.578   6.0732 -10.57815 13.13570 
1 1 1    6   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21    7 o   46.109   2.9549   21.260   2.8123   21.260   2.8123  ?   ?    46.109   2.9549  ?   ?       ?      ? 
1 1 1    6   21    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21   10 f   43.942   1.5142   19.301   0.9602   19.478   2.0300   19.141   1.8220   44.134   2.2428   43.751   2.0350 0.3830910 3.028423 
1 1 1    6   21   11 o   34.519   1.5285   11.941   0.7666   12.507   1.4854   11.338   1.5844   35.365   2.0411   33.672   2.2757 1.692543 3.057010 
1 1 1    6   21   12 o   9.9313   3.3155   1.0207   0.5601   0.7328   1.1883   1.2774   1.0596   8.5602   5.3000   11.302   3.9849 -2.742012 6.630944 
1 1 1    6   21   13 o   7.8824   6.9747   0.6356   1.2226   0.5446   2.8717   0.7031   2.1290   7.3799   11.103   8.3849   8.4439 -1.005011 13.94935 
1 1 1    6   21   14 o   9.6463   6.7152   1.3359   1.1243   0.1683   2.4756   2.3073   2.0597   4.1029   12.157   15.190   5.7076 -11.08673 13.43041 
1 1 1    6   21   15 o   35.674   2.1853   12.575   1.0948   13.556   2.7430   11.922   1.8220   36.819   3.5535   34.529   2.5447 2.290039 4.370624 
1 1 1    6   21   16 o   18.713   2.6391   3.6417   0.7027   2.9509   1.7626   4.0996   1.1685   17.178   4.5325   20.247   2.7048 -3.069225 5.278201 
1 1 1    6   21   17 o   18.014   2.6355   3.3900   0.6913   2.5845   1.6339   3.9808   1.1982   16.076   4.4623   19.952   2.8055 -3.875393 5.270966 
1 1 1    6   21   18 o   34.928   2.9111   12.359   1.4631   11.229   3.4064   13.210   2.5647   33.510   4.7465   36.345   3.3719 -2.835110 5.822275 
1 1 1    6   21   19 o   41.246   1.4158   17.024   0.8104   17.082   1.3863   16.943   1.9508   41.330   1.6444   41.162   2.3051 0.1680565 2.831544 
1 1 1    6   21   20 f   31.310   1.5672   9.7963   0.7157   9.9321   1.5151   9.6746   1.3566   31.515   2.3184   31.104   2.1093 0.4111557 3.134347 
1 1 1    6   21   21 o   5.7165   8.8370  -0.1655   1.1937  -1.8815   2.5845   1.3071   2.2181   0.0000   16.076   11.433   7.3427 -11.43292 17.67395 
1 1 1    6   21   22 o   0.0000   8.9005  -0.4912   0.7744  -0.5248   1.3467  -0.4456   1.8220   0.0000   11.605   0.0000   13.498 0.000000 17.80104 
1 1 1    6   21   23 o   16.829   2.6073   2.8149   0.6839   3.3866   1.4854   2.3271   1.2675   18.403   3.6698   15.255   3.7046 3.148058 5.214567 
1 1 1    6   21   24 o   33.134   1.8997   10.533   0.8570   13.022   2.3568   9.1102   1.3467   36.086   3.1298   30.183   2.1541 5.902412 3.799431 
1 1 1    6   21   25 o   25.214   2.8681   6.3509   1.0652   6.3970   2.5449   6.3177   1.8319   25.292   4.6108   25.135   3.4125 0.1570950 5.736250 
1 1 1    6   21   26 o   22.517   15.675   0.0000   0.0000  ?   ?    5.0700   9.5162  ?   ?    22.517   15.675      ?      ? 
1 1 1    6   22    0 o   26.309   2.2557   6.9218   1.2378   6.9218   1.2378   6.9218   1.2378   26.309   2.2557   26.309   2.2557 -0.000000 0.000000 
1 1 1    6   22    1 o   48.080   1.8604   23.201   1.2702   22.439   2.8717   23.805   2.2776   47.370   2.9399   48.791   2.2807 -1.421093 3.720851 
1 1 1    6   22    2 o   9.9908   5.3932   0.9708   1.0227   1.2279   2.4954   0.7922   1.7329   11.081   8.2148   8.9005   6.9901 2.180538 10.78631 
1 1 1    6   22    3 f   39.924   1.9319   15.866   1.1218   17.191   2.4360   14.735   2.0795   41.462   2.8404   38.386   2.6193 3.075611 3.863739 
1 1 1    6   22    4 o   25.681   3.5863   0.0000   0.0000  ?   ?    6.5950   1.9706  ?   ?    25.681   3.5863      ?      ? 
1 1 1    6   22    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22    7 o   20.100   4.4772   0.0000   0.0000  ?   ?    4.0402   2.0003  ?   ?    20.100   4.4772      ?      ? 
1 1 1    6   22    8 o   39.367   2.1665   15.497   1.7527   15.497   1.7527  ?   ?    39.367   2.1665  ?   ?       ?      ? 
1 1 1    6   22    9 o   22.691   2.2277   5.1592   0.7523   5.2483   1.3665   5.0502   1.6735   22.909   2.8102   22.473   3.4575 0.4364052 4.455439 
1 1 1    6   22   10 o   12.701   3.7421   1.7093   0.7748   2.2974   1.4656   1.0497   1.6438   15.157   4.2412   10.245   6.1665 4.911771 7.484196 
1 1 1    6   22   11 o   15.968   3.0465   2.5473   0.7757   2.5152   1.4458   2.5845   1.6735   15.859   4.0427   16.076   4.5585 -0.2170496 6.092954 
1 1 1    6   22   12 o   13.164   4.3691   1.7344   0.9763   1.7230   2.2875   1.7428   1.7032   13.126   6.8998   13.202   5.3619 -0.7522392E-01 8.738253 
1 1 1    6   22   13 o   22.967   4.8072   5.4033   1.7439   6.3276   3.2282   4.3174   3.7926   25.155   5.7577   20.778   7.6997 4.376324 9.614398 
1 1 1    6   22   14 o   31.783   3.7879   10.145   1.8310   10.714   3.4658   9.5063   3.8817   32.733   4.9238   30.832   5.7574 1.900558 7.575705 
1 1 1    6   22   15 f   47.311   2.2523   22.279   1.5100   23.102   3.5748   21.676   2.6142   48.065   3.5850   46.558   2.7276 1.506981 4.504670 
1 1 1    6   22   16 o   54.962   1.7806   30.152   1.4040   30.945   3.0598   29.479   2.5944   55.628   2.6854   54.295   2.3388 1.333252 3.561136 
1 1 1    6   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    8 o   95.701   3.2457   91.587   6.3177   91.587   6.3177   91.587   6.3177   95.701   3.2457   95.701   3.2457 -0.000000 0.000000 
1 1 1    7    0    9 o  157.777   1.7694  248.936   5.6147  248.936   5.6147  248.936   5.6147  157.777   1.7694  157.777   1.7694 -0.000000 0.000000 
1 1 1    7    0   10 o  328.927   4.2639  1081.93   28.232  1081.93   28.232  1081.93   28.232  328.927   4.2639  328.927   4.2639 -0.000000 0.000000 
1 1 1    7    0   11 o  396.987   5.8671  1575.99   46.927  1575.99   46.927  1575.99   46.927  396.987   5.8671  396.987   5.8671 -0.000000 0.000000 
1 1 1    7    0   12 o  268.358   3.5321  720.162   19.082  720.162   19.082  720.162   19.082  268.358   3.5321  268.358   3.5321 -0.000000 0.000000 
1 1 1    7    0   13 o  148.934   2.0307  221.814   6.0900  221.814   6.0900  221.814   6.0900  148.934   2.0307  148.934   2.0307 -0.000000 0.000000 
1 1 1    7    0   14 o  333.694   5.0437  1113.52   33.916  1113.52   33.916  1113.52   33.916  333.694   5.0437  333.694   5.0437 -0.000000 0.000000 
1 1 1    7    0   15 o  135.353   1.9900  183.204   5.4265  183.204   5.4265  183.204   5.4265  135.353   1.9900  135.353   1.9900 -0.000000 0.000000 
1 1 1    7    0   16 o  453.814   5.3041  2059.47   48.423  2059.47   48.423  2059.47   48.423  453.814   5.3041  453.814   5.3041 -0.000000 0.000000 
1 1 1    7    0   17 o   54.713   1.0665   29.935   1.1784   29.935   1.1784   29.935   1.1784   54.713   1.0665   54.713   1.0665 -0.000000 0.000000 
1 1 1    7    0   18 o  204.257   2.3020  417.208   9.4568  417.208   9.4568  417.208   9.4568  204.257   2.3020  204.257   2.3020 -0.000000 0.000000 
1 1 1    7    0   19 o  334.916   3.6187  1121.69   24.370  1121.69   24.370  1121.69   24.370  334.916   3.6187  334.916   3.6187 -0.000000 0.000000 
1 1 1    7    0   20 o   51.592   1.6344   26.618   1.7131   26.618   1.7131   26.618   1.7131   51.592   1.6344   51.592   1.6344 -0.000000 0.000000 
1 1 1    7    0   21 o   17.549   1.9765   3.0796   0.7328   3.0796   0.7328   3.0796   0.7328   17.549   1.9765   17.549   1.9765 -0.000000 0.000000 
1 1 1    7    0   22 o  278.838   3.1570  777.507   17.705  777.507   17.705  777.507   17.705  278.838   3.1570  278.838   3.1570 -0.000000 0.000000 
1 1 1    7    0   23 o  163.310   2.0278  266.701   6.6643  266.701   6.6643  266.701   6.6643  163.310   2.0278  163.310   2.0278 -0.000000 0.000000 
1 1 1    7    0   24 o  100.826   1.3996  101.658   2.8420  101.658   2.8420  101.658   2.8420  100.826   1.3996  100.826   1.3996 -0.000000 0.000000 
1 1 1    7    0   25 o  253.854   3.1691  644.419   16.190  644.419   16.190  644.419   16.190  253.854   3.1691  253.854   3.1691 -0.000000 0.000000 
1 1 1    7    0   26 o  185.259   2.2527  343.207   8.3972  343.207   8.3972  343.207   8.3972  185.259   2.2527  185.259   2.2527 -0.000000 0.000000 
1 1 1    7    0   27 o  165.059   2.1606  272.445   7.1792  272.445   7.1792  272.445   7.1792  165.059   2.1606  165.059   2.1606 -0.000000 0.000000 
1 1 1    7    0   28 o   51.381   1.3036   26.400   1.3566   26.400   1.3566   26.400   1.3566   51.381   1.3036   51.381   1.3036 -0.000000 0.000000 
1 1 1    7    0   29 o   27.863   1.8406   7.7635   1.0596   7.7635   1.0596   7.7635   1.0596   27.863   1.8406   27.863   1.8406 -0.000000 0.000000 
1 1 1    7    0   30 o   39.929   1.7711   15.943   1.4458   15.943   1.4458   15.943   1.4458   39.929   1.7711   39.929   1.7711 -0.000000 0.000000 
1 1 1    7    0   31 f   71.447   1.3456   51.047   1.9409   51.047   1.9409   51.047   1.9409   71.447   1.3456   71.447   1.3456 -0.000000 0.000000 
1 1 1    7    0   32 o   13.608   3.8278   1.8518   1.1883   1.8518   1.1883   1.8518   1.1883   13.608   3.8278   13.608   3.8278 -0.000000 0.000000 
1 1 1    7    0   33 o  228.706   2.7673  523.065   12.734  523.065   12.734  523.065   12.734  228.706   2.7673  228.706   2.7673 -0.000000 0.000000 
1 1 1    7    0   34 o   18.022   3.6657   3.2480   1.4557   3.2480   1.4557   3.2480   1.4557   18.022   3.6657   18.022   3.6657 -0.000000 0.000000 
1 1 1    7    0   35 o  126.739   1.8269  160.627   4.6640  160.627   4.6640  160.627   4.6640  126.739   1.8269  126.739   1.8269 -0.000000 0.000000 
1 1 1    7    0   36 o  161.017   2.2111  259.265   7.1693  259.265   7.1693  259.265   7.1693  161.017   2.2111  161.017   2.2111 -0.000000 0.000000 
1 1 1    7    0   37 o  105.204   1.6577  110.679   3.5154  110.679   3.5154  110.679   3.5154  105.204   1.6577  105.204   1.6577 -0.000000 0.000000 
1 1 1    7    0   38 o  227.541   2.7297  517.747   12.497  517.747   12.497  517.747   12.497  227.541   2.7297  227.541   2.7297 -0.000000 0.000000 
1 1 1    7    0   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   40 o  199.076   2.3808  396.314   9.5360  396.314   9.5360  396.314   9.5360  199.076   2.3808  199.076   2.3808 -0.000000 0.000000 
1 1 1    7    0   41 o   96.730   1.7752   93.568   3.4658   93.568   3.4658   93.568   3.4658   96.730   1.7752   96.730   1.7752 -0.000000 0.000000 
1 1 1    7    0   42 o  170.582   2.2320  290.982   7.6645  290.982   7.6645  290.982   7.6645  170.582   2.2320  170.582   2.2320 -0.000000 0.000000 
1 1 1    7    0   43 o   78.513   1.8326   61.642   2.9113   61.642   2.9113   61.642   2.9113   78.513   1.8326   78.513   1.8326 -0.000000 0.000000 
1 1 1    7    0   44 o   30.249   2.9050   9.1498   1.8418   9.1498   1.8418   9.1498   1.8418   30.249   2.9050   30.249   2.9050 -0.000000 0.000000 
1 1 1    7    0   45 o  179.095   2.2855  320.749   8.2388  320.749   8.2388  320.749   8.2388  179.095   2.2855  179.095   2.2855 -0.000000 0.000000 
1 1 1    7    0   46 o   92.876   1.8736   86.260   3.5154   86.260   3.5154   86.260   3.5154   92.876   1.8736   92.876   1.8736 -0.000000 0.000000 
1 1 1    7    0   47 o   56.107   2.1219   31.480   2.4261   31.480   2.4261   31.480   2.4261   56.107   2.1219   56.107   2.1219 -0.000000 0.000000 
1 1 1    7    0   48 o   0.0000   16.382  -4.3075   2.6836  -4.3075   2.6836  -4.3075   2.6836   0.0000   16.382   0.0000   16.382 -0.000000 0.000000 
1 1 1    7    0   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   51 o   54.094   2.6882   29.262   2.9806   29.262   2.9806   29.262   2.9806   54.094   2.6882   54.094   2.6882 -0.000000 0.000000 
1 1 1    7    0   52 o   71.937   2.0694   51.750   3.0202   51.750   3.0202   51.750   3.0202   71.937   2.0694   71.937   2.0694 -0.000000 0.000000 
1 1 1    7    0   53 o   39.755   3.2544   15.804   2.6935   15.804   2.6935   15.804   2.6935   39.755   3.2544   39.755   3.2544 -0.000000 0.000000 
1 1 1    7    0   54 o   50.221   2.7913   25.221   2.8816   25.221   2.8816   25.221   2.8816   50.221   2.7913   50.221   2.7913 -0.000000 0.000000 
1 1 1    7    0   55 f   49.755   2.5990   24.756   2.6538   24.756   2.6538   24.756   2.6538   49.755   2.5990   49.755   2.5990 -0.000000 0.000000 
1 1 1    7    0   56 o   68.706   2.3940   47.205   3.3470   47.205   3.3470   47.205   3.3470   68.706   2.3940   68.706   2.3940 -0.000000 0.000000 
1 1 1    7    0   57 o   17.661   6.9964   3.1193   2.9608   3.1193   2.9608   3.1193   2.9608   17.661   6.9964   17.661   6.9964 -0.000000 0.000000 
1 1 1    7    0   58 o   53.681   2.8220   28.816   3.1094   28.816   3.1094   28.816   3.1094   53.681   2.8220   53.681   2.8220 -0.000000 0.000000 
1 1 1    7    0   59 o   20.707   6.2897   4.2877   3.0004   4.2877   3.0004   4.2877   3.0004   20.707   6.2897   20.707   6.2897 -0.000000 0.000000 
1 1 1    7    0   60 o  143.696   2.2801  206.485   6.6049  206.485   6.6049  206.485   6.6049  143.696   2.2801  143.696   2.2801 -0.000000 0.000000 
1 1 1    7    0   61 o   74.766   3.0821   55.899   4.7036   55.899   4.7036   55.899   4.7036   74.766   3.0821   74.766   3.0821 -0.000000 0.000000 
1 1 1    7    0   62 o   17.004   9.6786   2.8915   4.2283   2.8915   4.2283   2.8915   4.2283   17.004   9.6786   17.004   9.6786 -0.000000 0.000000 
1 1 1    7    0   63 o   72.452   3.0650   52.493   4.5353   52.493   4.5353   52.493   4.5353   72.452   3.0650   72.452   3.0650 -0.000000 0.000000 
1 1 1    7    0   64 o   26.044   7.6278   6.7831   4.5551   6.7831   4.5551   6.7831   4.5551   26.044   7.6278   26.044   7.6278 -0.000000 0.000000 
1 1 1    7    0   65 o   26.384   7.8710   6.9614   4.7730   6.9614   4.7730   6.9614   4.7730   26.384   7.8710   26.384   7.8710 -0.000000 0.000000 
1 1 1    7    0   66 o   74.924   3.2976   56.137   5.0502   56.137   5.0502   56.137   5.0502   74.924   3.2976   74.924   3.2976 -0.000000 0.000000 
1 1 1    7    0   67 o   25.390   12.931   6.4465   8.2388   6.4465   8.2388   6.4465   8.2388   25.390   12.931   25.390   12.931 -0.000000 0.000000 
1 1 1    7    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    8 o  315.673   2.4830  996.656   11.116  992.726   23.201  1000.27   21.340  315.076   3.6606  316.271   3.3558 -1.195160 4.966052 
1 1 1    7    1    9 o  255.423   1.8180  652.405   6.5998  651.271   13.140  653.549   13.259  255.200   2.5617  255.646   2.5803 -0.4458313 3.635942 
1 1 1    7    1   10 o  134.754   1.0503  181.585   2.0127  181.273   4.0204  181.897   4.0303  134.638   1.4848  134.869   1.4860 -0.2314758 2.100675 
1 1 1    7    1   11 o  518.715   4.0394  2689.10   29.675  2720.06   62.841  2661.40   56.226  521.542   5.9901  515.888   5.4209 5.654541 8.078863 
1 1 1    7    1   12 o  223.939   1.7345  501.485   5.5230  500.755   11.011  502.220   11.081  223.775   2.4470  224.103   2.4588 -0.3272400 3.468916 
1 1 1    7    1   13 o  119.988   1.1246  143.956   1.9207  145.506   3.8916  142.446   3.7926  120.626   1.6025  119.351   1.5784 1.275055 2.249285 
1 1 1    7    1   14 o  208.717   1.6514  435.618   4.9016  432.913   9.7539  438.350   9.8529  208.066   2.3309  209.368   2.3399 -1.302353 3.302772 
1 1 1    7    1   15 o  179.044   1.9835  321.222   5.0256  330.522   9.4964  310.767   10.675  181.803   2.5932  176.286   3.0021 5.516876 3.967073 
1 1 1    7    1   16 o  159.661   1.3222  254.879   3.0023  251.462   5.9216  258.393   6.0900  158.575   1.8563  160.746   1.8833 -2.170746 2.644311 
1 1 1    7    1   17 o  319.784   2.4425  1022.62   11.105  1021.14   22.261  1024.10   22.162  319.552   3.4643  320.015   3.4441 -0.4629517 4.884974 
1 1 1    7    1   18 o  230.856   2.3344  533.294   7.4696  530.353   17.240  535.542   13.180  230.294   3.7131  231.418   2.8304 -1.123840 4.668870 
1 1 1    7    1   19 o  253.543   2.5479  640.076   8.9089  661.589   21.102  624.357   15.418  257.214   4.0698  249.871   3.0664 7.342560 5.095715 
1 1 1    7    1   20 o   67.646   1.0424   45.864   0.9883   44.848   2.2181   46.680   1.7824   66.969   1.6361   68.323   1.2922 -1.354073 2.084865 
1 1 1    7    1   21 o  182.712   1.7210  333.634   4.4013  335.741   9.8727  331.939   7.9417  183.232   2.6745  182.192   2.1666 1.040573 3.441986 
1 1 1    7    1   22 o  226.599   2.0668  513.237   6.5642  515.777   14.636  511.172   11.903  227.107   3.1997  226.091   2.6171 1.016022 4.133676 
1 1 1    7    1   23 o  113.502   1.2097  128.589   1.9400  131.949   4.2283  125.741   3.5847  114.869   1.8260  112.134   1.5872 2.735115 2.419352 
1 1 1    7    1   24 o  307.757   2.6459  947.121   11.586  953.740   23.290  940.570   23.053  308.827   3.7481  306.687   3.7356 2.139709 5.291752 
1 1 1    7    1   25 o  139.965   1.2886  195.901   2.5672  194.770   5.1195  197.038   5.1493  139.560   1.8223  140.370   1.8223 -0.8100739 2.577130 
1 1 1    7    1   26 o  109.088   1.2953  118.975   2.0147  115.531   3.9709  122.522   4.0897  107.485   1.8316  110.690   1.8322 -3.204353 2.590669 
1 1 1    7    1   27 o   27.363   1.2844   7.4980   0.5124   8.1398   1.0299   6.8624   1.0199   28.530   1.7511   26.196   1.8793 2.334173 2.568708 
1 1 1    7    1   28 o  139.421   1.2440  194.374   2.4678  193.602   4.8720  195.167   5.0007  139.141   1.7399  139.702   1.7785 -0.5610962 2.487976 
1 1 1    7    1   29 o   32.972   1.4242   10.883   0.6824   10.605   1.4160   11.140   1.3170   32.566   2.1060   33.377   1.9178 -0.8108978 2.848409 
1 1 1    7    1   30 o   47.230   0.9464   22.292   0.6407   21.449   1.2477   23.182   1.3170   46.313   1.3280   48.147   1.3488 -1.834560 1.892849 
1 1 1    7    1   31 o  136.234   1.3148  185.581   2.5406  185.304   4.8324  185.888   5.3572  136.126   1.7635  136.341   1.9507 -0.2144318 2.629681 
1 1 1    7    1   32 o  108.234   1.1398  117.146   1.7576  117.086   3.5352  117.205   3.4955  108.206   1.6214  108.261   1.6025 -0.5489349E-01 2.279697 
1 1 1    7    1   33 o   77.919   0.9997   60.718   1.1115   61.435   2.2181   59.999   2.2280   78.380   1.4024   77.459   1.4251 0.9213638 1.999437 
1 1 1    7    1   34 o  197.612   1.6547  390.495   4.6513  391.798   9.3875  389.214   9.2191  197.939   2.3573  197.285   2.3228 0.6539307 3.309418 
1 1 1    7    1   35 o   99.478   1.0883   98.950   1.5409   99.282   3.1787   98.638   2.9905   99.640   1.5825   99.317   1.4943 0.3235168 2.176534 
1 1 1    7    1   36 o  199.157   1.6777  396.622   4.7524  395.502   9.3875  397.770   9.6251  198.872   2.3463  199.442   2.3986 -0.5693054 3.355378 
1 1 1    7    1   37 o   12.242   3.8455   1.5015   0.8117   1.7032   1.6537   1.3071   1.5943   13.051   5.2712   11.433   5.6006 1.617800 7.691017 
1 1 1    7    1   38 o   57.373   1.5559   33.104   1.2746   30.202   2.6736   35.748   2.4360   54.957   2.3809   59.789   2.0036 -4.832714 3.111775 
1 1 1    7    1   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   40 f  227.271   1.8716  516.502   6.0497  518.579   12.229  514.469   11.972  227.723   2.6695  226.819   2.6239 0.9040985 3.743169 
1 1 1    7    1   41 o  165.427   1.5204  273.679   3.5797  276.307   7.1297  271.029   7.1891  166.225   2.1309  164.630   2.1691 1.595261 3.040741 
1 1 1    7    1   42 o  166.992   1.4865  278.861   3.5326  278.654   7.0307  279.069   7.1000  166.929   2.0928  167.054   2.1117 -0.1245270 2.973061 
1 1 1    7    1   43 f  141.787   1.3599  201.028   2.7453  202.732   5.5255  199.345   5.4562  142.384   1.9273  141.190   1.9192 1.194260 2.719900 
1 1 1    7    1   44 o  194.793   1.7547  379.431   4.8639  378.242   9.6152  380.648   9.8430  194.484   2.4565  195.102   2.5064 -0.6176605 3.509470 
1 1 1    7    1   45 o  113.072   1.3464  127.820   2.1703  129.919   4.4264  125.800   4.2580  113.982   1.9254  112.161   1.8824 1.821587 2.692708 
1 1 1    7    1   46 o  231.149   1.9738  534.312   6.4910  537.968   12.952  530.640   13.012  231.941   2.7756  230.356   2.8072 1.585083 3.947640 
1 1 1    7    1   47 o   95.099   1.3579   90.425   1.8431   90.983   3.7827   89.894   3.5946   95.385   1.9627   94.812   1.8770 0.5727005 2.715764 
1 1 1    7    1   48 o  191.473   1.7886  366.581   4.8721  364.765   9.5360  368.478   9.9618  190.988   2.4804  191.958   2.5775 -0.9696808 3.577117 
1 1 1    7    1   49 o   23.948   9.8708   7.0177   3.2950   8.8428   4.9116   3.2975   10.011   29.737   7.3501   18.159   18.322 11.57790 19.74153 
1 1 1    7    1   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   51 o   7.4964   9.3076   0.0940   1.3939  -2.3271   2.9608   2.2478   2.6340   0.0000   17.207   14.993   7.1022 -14.99282 18.61512 
1 1 1    7    1   52 o   48.973   1.6548   23.984   1.1734   23.835   2.3568   24.132   2.3370   48.821   2.3568   49.124   2.3237 -0.3033028 3.309663 
1 1 1    7    1   53 o   25.894   3.1699   6.7056   1.2595   7.3278   2.5746   6.1098   2.4657   27.070   4.3982   24.718   4.5659 2.351894 6.339730 
1 1 1    7    1   54 o   48.228   2.0476   23.261   1.4383   23.647   2.8717   22.875   2.8816   48.628   2.8681   47.827   2.9232 0.8007698 4.095253 
1 1 1    7    1   55 o  104.187   1.4788  108.547   2.2007  109.095   4.4264  108.006   4.3769  104.448   2.0979  103.926   2.0849 0.5227432 2.957639 
1 1 1    7    1   56 o   64.194   1.9596   41.211   1.8168   41.036   3.6837   41.382   3.5847   64.059   2.8135   64.329   2.7283 -0.2699509 3.919105 
1 1 1    7    1   57 o  127.257   1.5806  161.956   2.8692  163.687   5.7137  160.211   5.7632  127.940   2.2138  126.575   2.2565 1.365639 3.161117 
1 1 1    7    1   58 o   29.154   3.6305   8.4818   1.6256   9.2687   3.4064   7.7635   3.1094   30.444   5.1576   27.863   5.1110 2.581427 7.261055 
1 1 1    7    1   59 o   68.558   2.0572   47.037   2.0349   44.699   4.0798   49.363   4.0600   66.858   2.9845   70.259   2.8322 -3.401505 4.114436 
1 1 1    7    1   60 o   95.932   1.7315   92.026   2.3789   93.023   4.7928   91.043   4.7234   96.449   2.4534   95.416   2.4439 1.032227 3.462920 
1 1 1    7    1   61 o   83.161   1.9126   69.139   2.2817   68.643   4.3967   69.673   4.7433   82.851   2.6122   83.471   2.7945 -0.6191864 3.825261 
1 1 1    7    1   62 o   24.594   4.9333   6.1053   1.9424   7.0208   3.8025   5.1493   3.9709   26.497   6.4020   22.692   7.5076 3.804842 9.866585 
1 1 1    7    1   63 o   61.053   2.5763   37.318   2.2864   38.699   4.4759   35.876   4.6739   62.208   3.4991   59.897   3.7822 2.311275 5.152569 
1 1 1    7    1   64 o   37.417   3.9216   14.001   2.2276   13.210   4.3967   14.814   4.5155   36.345   5.6148   38.489   5.4764 -2.143658 7.843228 
1 1 1    7    1   65 o   69.711   2.4631   48.610   2.4880   50.017   4.9611   47.195   4.9908   70.723   3.4245   68.699   3.5411 2.024216 4.926154 
1 1 1    7    1   66 o   26.087   5.4008   6.8032   2.2807   7.5159   4.6937   6.1296   4.4363   27.415   7.5271   24.758   7.7472 2.657183 10.80169 
1 1 1    7    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    5 o  332.450   5.9619   0.0000   0.0000  ?   ?   1105.23   39.996  ?   ?   332.450   5.9619      ?      ? 
1 1 1    7    2    6 o  182.498   1.6591  332.833   4.2905  329.037   8.1101  337.098   9.1102  181.394   2.2219  183.602   2.4644 -2.208389 3.318153 
1 1 1    7    2    7 o   61.095   0.7412   37.412   0.6423   35.817   1.3467   38.867   1.2279   59.847   1.1148   62.343   0.9771 -2.496048 1.482382 
1 1 1    7    2    8 o  168.597   1.5894  284.244   3.8148  286.338   7.6645  282.169   7.5951  169.215   2.2498  167.979   2.2457 1.236359 3.178789 
1 1 1    7    2    9 o  376.918   3.1209  1420.73   16.499  1419.97   36.540  1421.36   30.083  376.826   4.8176  377.009   3.9689 -0.1839294 6.241875 
1 1 1    7    2   10 o  188.594   2.5727  339.424   6.5608  272.385   10.536  450.064   17.389  165.041   3.1617  212.147   4.0594 -47.10616 5.145397 
1 1 1    7    2   11 f  161.568   1.4705  260.628   3.3563  266.791   7.2783  255.353   6.2286  163.337   2.2130  159.798   1.9372 3.539474 2.941080 
1 1 1    7    2   12 o  241.153   2.0763  581.305   7.0302  584.093   15.547  579.003   12.834  241.680   3.1953  240.625   2.6521 1.055298 4.152511 
1 1 1    7    2   13 o  140.238   1.6340  194.874   3.2350  174.421   5.8424  220.249   7.2486  132.068   2.1937  148.408   2.4223 -16.33945 3.268013 
1 1 1    7    2   14 o  303.812   2.5788  920.724   10.930  942.907   24.875  903.337   19.498  307.068   4.0240  300.556   3.2263 6.512238 5.157693 
1 1 1    7    2   15 o  185.850   1.6306  345.374   4.3120  348.971   8.7141  341.851   8.5359  186.808   2.3180  184.892   2.2941 1.915482 3.261293 
1 1 1    7    2   16 o  234.914   2.0257  551.837   6.7706  553.732   13.606  549.960   13.477  235.315   2.8735  234.512   2.8561 0.8030243 4.051393 
1 1 1    7    2   17 f  257.992   2.1194  664.688   7.7365  680.652   16.577  650.717   14.507  260.893   3.1578  255.092   2.8278 5.801544 4.238892 
1 1 1    7    2   18 o   95.136   1.1762   90.144   1.5903  101.450   3.3965   80.190   2.9905  100.723   1.6722   89.549   1.6545 11.17377 2.352360 
1 1 1    7    2   19 o  249.276   2.1658  621.392   7.6818  624.703   15.359  618.078   15.369  249.941   3.0538  248.612   3.0719 1.328781 4.331536 
1 1 1    7    2   20 o  215.078   1.8960  462.586   5.8028  463.017   11.616  462.155   11.596  215.178   2.6823  214.978   2.6802 0.2002716 3.791914 
1 1 1    7    2   21 o  284.111   2.3266  807.099   9.3625  808.868   19.795  805.511   17.765  284.406   3.4590  283.815   3.1126 0.5907593 4.653276 
1 1 1    7    2   22 o   79.143   0.9410   62.639   1.0620   63.197   2.1191   62.078   2.1290   79.497   1.3218   78.790   1.3397 0.7069321 1.882028 
1 1 1    7    2   23 o  138.482   1.3321  191.766   2.6265  193.067   5.2879  190.483   5.2186  138.949   1.8900  138.016   1.8778 0.9331512 2.664227 
1 1 1    7    2   24 o   84.373   1.0897   71.184   1.3119   71.555   2.6538   70.822   2.5944   84.590   1.5544   84.156   1.5276 0.4342499 2.179350 
1 1 1    7    2   25 o  175.118   1.7086  306.337   4.2365  311.926   9.0805  301.449   7.9417  176.614   2.5523  173.623   2.2722 2.991333 3.417160 
1 1 1    7    2   26 o   61.583   1.0114   37.973   0.8710   37.540   1.9805   38.312   1.5547   61.270   1.5954   61.897   1.2434 -0.6271057 2.022706 
1 1 1    7    2   27 o  113.314   1.2901  128.488   2.0733  126.870   4.3868  129.939   3.9313  112.636   1.9308  113.991   1.7115 -1.354538 2.580147 
1 1 1    7    2   28 f  151.155   1.4752  228.143   3.1164  231.459   7.0505  225.517   5.5850  152.138   2.2998  150.172   1.8481 1.965347 2.950349 
1 1 1    7    2   29 o  127.839   1.3839  163.338   2.5004  164.618   5.4166  162.241   4.6442  128.303   2.0938  127.374   1.8102 0.9295197 2.767807 
1 1 1    7    2   30 o  124.026   1.2633  153.908   2.2227  152.200   4.6739  155.458   4.2382  123.369   1.8800  124.683   1.6882 -1.313393 2.526697 
1 1 1    7    2   31 o  171.902   1.5342  295.497   3.7526  295.022   7.4268  295.983   7.5852  171.762   2.1485  172.042   2.1905 -0.2793884 3.068309 
1 1 1    7    2   32 o  109.086   1.2559  118.997   1.9532  119.165   3.9214  118.829   3.8916  109.163   1.7816  109.009   1.7706 0.1543198 2.511796 
1 1 1    7    2   33 f  103.379   1.0659  106.864   1.5691  107.352   3.1886  106.391   3.0896  103.611   1.5275  103.146   1.4869 0.4645691 2.131699 
1 1 1    7    2   34 o   32.485   1.4218   10.550   0.6732   10.932   1.3665   10.180   1.3269   33.064   2.0057   31.906   2.0158 1.158363 2.843595 
1 1 1    7    2   35 o  286.678   2.2831  821.849   9.3082  825.702   18.597  817.988   18.636  287.350   3.2179  286.005   3.2397 1.345428 4.566219 
1 1 1    7    2   36 o  103.734   1.0440  107.617   1.5423  109.204   3.0796  106.025   3.0896  104.501   1.4633  102.968   1.4895 1.532127 2.087978 
1 1 1    7    2   37 o   93.223   1.2384   86.577   1.6395   92.528   3.5451   81.457   3.0499   96.192   1.8254   90.254   1.6741 5.937881 2.476840 
1 1 1    7    2   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   40 o   72.030   1.1178   51.884   1.1511   51.988   2.2974   51.780   2.3073   72.102   1.5759   71.958   1.5857 0.1443405 2.235616 
1 1 1    7    2   41 o  204.637   1.7298  418.752   5.0338  418.149   9.8925  419.377   10.249  204.487   2.4047  204.787   2.4873 -0.3000183 3.459638 
1 1 1    7    2   42 o  124.283   1.3211  154.462   2.3394  154.329   4.6640  154.596   4.6937  124.229   1.8632  124.337   1.8734 -0.1075668 2.642194 
1 1 1    7    2   43 o  167.543   1.4817  280.664   3.5319  284.437   7.1693  277.000   6.9614  168.652   2.1123  166.433   2.0784 2.219330 2.963313 
1 1 1    7    2   44 o  129.793   1.3469  168.436   2.4900  171.242   5.0502  165.707   4.9116  130.860   1.9156  128.727   1.8938 2.132401 2.693722 
1 1 1    7    2   45 f  266.336   2.2049  709.358   8.3515  710.151   16.507  708.547   16.903  266.487   3.0794  266.185   3.1564 0.3011475 4.409729 
1 1 1    7    2   46 o  139.599   1.4107  194.880   2.8048  194.632   5.6345  195.127   5.5850  139.510   2.0050  139.688   1.9850 -0.1773376 2.821353 
1 1 1    7    2   47 o  248.348   2.1299  616.759   7.5257  621.089   15.111  612.464   14.992  249.217   3.0135  247.480   3.0107 1.736481 4.259727 
1 1 1    7    2   48 o   76.218   1.5156   58.089   1.6551   57.939   3.2282   58.246   3.3965   76.118   2.0918   76.319   2.1937 -0.2013779 3.031140 
1 1 1    7    2   49 o  174.941   3.4674  307.869   8.4781  320.551   15.200  291.873   19.171  179.039   4.1958  170.843   5.5215 8.196289 6.934796 
1 1 1    7    2   50 o   69.860   1.9390   48.708   1.9463   50.770   4.1392   46.878   3.6738   71.253   2.8477   68.467   2.6323 2.785309 3.877909 
1 1 1    7    2   51 o   46.899   1.7845   21.985   1.2149   21.171   2.3766   22.835   2.4855   46.012   2.5139   47.786   2.5335 -1.773598 3.569061 
1 1 1    7    2   52 o   64.659   1.6491   41.810   1.5348   43.105   3.0896   40.531   3.0499   65.655   2.3122   63.664   2.3519 1.990925 3.298125 
1 1 1    7    2   53 o   3.8218   10.573  -0.5355   1.5385  -1.7725   3.2381   0.5842   2.9311   0.0000   17.995   7.6436   11.106 -7.643572 21.14581 
1 1 1    7    2   54 o   22.623   3.9090   5.1866   1.3805   6.6940   2.8321   3.7530   2.6935   25.873   4.9916   19.373   6.0172 6.500124 7.818097 
1 1 1    7    2   55 o  128.747   1.6789  165.629   3.0715  168.113   6.5257  163.419   5.8028  129.658   2.4925  127.836   2.2498 1.822853 3.357752 
1 1 1    7    2   56 o   31.572   3.3057   9.9622   1.5831   10.853   3.2579   9.1201   3.0796   32.944   4.6206   30.200   4.7286 2.744419 6.611323 
1 1 1    7    2   57 o   65.563   2.0560   42.973   1.9466   43.442   4.0105   42.531   3.7827   65.910   2.9752   65.216   2.8384 0.6947708 4.111980 
1 1 1    7    2   58 o   66.653   2.0554   44.402   1.9723   44.897   4.1689   43.957   3.7431   67.006   3.0418   66.300   2.7652 0.7056961 4.110840 
1 1 1    7    2   59 o   70.596   1.9739   49.853   2.0048   49.472   4.1689   50.205   3.8619   70.337   2.9036   70.856   2.6747 -0.5189896 3.947802 
1 1 1    7    2   60 o   56.900   2.2014   32.371   1.8184   32.183   3.5451   32.569   3.7332   56.730   3.0429   57.069   3.1821 -0.3393631 4.402808 
1 1 1    7    2   61 o   65.409   2.2984   42.756   2.1517   43.075   4.7532   42.491   3.9313   65.632   3.5263   65.185   2.9488 0.4466095 4.596758 
1 1 1    7    2   62 o   88.283   2.0609   78.513   2.5599   72.981   5.6741   83.061   4.6640   85.429   3.2588   91.138   2.5238 -5.709251 4.121820 
1 1 1    7    2   63 o   48.774   2.9427   23.690   2.1012   25.221   4.5947   22.399   3.8718   50.221   4.3832   47.328   3.9275 2.893101 5.885387 
1 1 1    7    2   64 o   47.169   2.9704   22.249   2.0696   22.637   4.1590   21.865   4.1194   47.578   4.1865   46.759   4.2149 0.8187447 5.940741 
1 1 1    7    2   65 o   62.609   2.6113   39.188   2.3673   39.362   5.0502   39.035   4.4561   62.739   3.9034   62.478   3.4698 0.2609673 5.222587 
1 1 1    7    2   66 o   39.261   3.7228   15.396   2.2015   15.923   4.6046   14.913   4.2184   39.904   5.4038   38.617   5.1221 1.286335 7.445597 
1 1 1    7    3    0 o  112.337   2.2430  126.196   5.0898  126.196   5.0898  126.196   5.0898  112.337   2.2430  112.337   2.2430 -0.000000 0.000000 
1 1 1    7    3    1 o  244.858   3.2225  599.466   11.256  603.898   23.013  595.224   22.033  245.743   4.6386  243.972   4.4744 1.771347 6.444909 
1 1 1    7    3    2 o  218.632   1.9064  477.542   5.8993  485.545   12.616  470.513   11.081  220.351   2.8443  216.913   2.5393 3.437714 3.812891 
1 1 1    7    3    3 o  185.763   2.0396  343.511   5.3726  373.449   11.635  317.828   9.9816  193.248   2.9874  178.277   2.7778 14.97119 4.079299 
1 1 1    7    3    4 o  486.530   4.1751  2366.96   28.782  2370.08   60.791  2364.15   54.661  486.835   6.2039  486.225   5.5889 0.6095581 8.350113 
1 1 1    7    3    5 o   68.308   0.8951   46.700   0.8551   46.314   1.9310   47.007   1.5349   68.054   1.4042   68.561   1.1104 -0.5073929 1.790167 
1 1 1    7    3    6 o  258.769   2.2912  669.727   8.4017  667.462   17.725  671.769   15.973  258.353   3.4080  259.185   3.0632 -0.8323364 4.582300 
1 1 1    7    3    7 o  219.355   2.2328  480.624   6.9005  487.475   15.161  474.900   12.665  220.788   3.4070  217.922   2.8868 2.866592 4.465546 
1 1 1    7    3    8 o  205.814   1.6376  423.919   4.7849  413.188   9.8133  434.131   9.3380  203.270   2.3997  208.358   2.2289 -5.087982 3.275148 
1 1 1    7    3    9 o  166.135   1.4306  276.010   3.3817  274.524   6.7633  277.495   6.7633  165.688   2.0286  166.582   2.0178 -0.8940582 2.861238 
1 1 1    7    3   10 o  134.126   1.1854  179.881   2.2624  177.560   4.4759  182.254   4.5749  133.252   1.6690  135.001   1.6839 -1.749741 2.370900 
1 1 1    7    3   11 o  143.660   1.4224  205.846   2.9016  219.160   6.1593  193.988   5.4859  148.040   2.0659  139.280   1.9557 8.760925 2.844714 
1 1 1    7    3   12 o  238.108   2.0163  566.924   6.8296  562.754   13.537  571.171   13.784  237.224   2.8362  238.992   2.8666 -1.767487 4.032536 
1 1 1    7    3   13 o  216.158   1.8618  467.239   5.7260  465.819   11.408  468.671   11.497  215.828   2.6268  216.488   2.6392 -0.6596680 3.723592 
1 1 1    7    3   14 o  169.949   1.4854  288.829   3.5921  288.101   7.1891  289.556   7.1792  169.735   2.1047  170.163   2.0966 -0.4282684 2.970774 
1 1 1    7    3   15 o  146.359   1.6112  214.714   3.3353  206.831   7.0901  221.715   6.2979  143.816   2.4442  148.901   2.1000 -5.084549 3.222453 
1 1 1    7    3   16 o  122.494   1.2936  150.016   2.2572  152.972   4.5848  147.150   4.4462  123.682   1.8398  121.305   1.8190 2.376701 2.587195 
1 1 1    7    3   17 o  100.844   1.1349  101.689   1.6312  100.876   3.2282  102.520   3.2975  100.437   1.5944  101.252   1.6155 -0.8150177 2.269784 
1 1 1    7    3   18 o  112.163   1.1050  125.775   1.7645  123.632   3.4658  127.998   3.5946  111.190   1.5478  113.136   1.5776 -1.946701 2.210061 
1 1 1    7    3   19 o  181.628   1.6242  329.704   4.1953  321.511   8.1596  338.375   8.6349  179.307   2.2610  183.950   2.3323 -4.642380 3.248376 
1 1 1    7    3   20 o  149.945   1.2315  224.789   2.6259  220.794   5.1691  228.914   5.3374  148.591   1.7293  151.299   1.7537 -2.707642 2.462902 
1 1 1    7    3   21 o  105.563   1.1846  111.424   1.7821  112.382   3.6144  110.491   3.5154  106.011   1.6912  105.115   1.6591 0.8958435 2.369124 
1 1 1    7    3   22 o   77.510   0.8405   60.077   0.9283   59.939   1.8418   60.217   1.8716   77.420   1.1805   77.599   1.1967 -0.1788559 1.680967 
1 1 1    7    3   23 o  238.980   1.9909  571.107   6.7458  571.319   14.160  570.913   12.883  239.023   2.9440  238.938   2.6809 0.8496094E-01 3.981739 
1 1 1    7    3   24 o  224.116   2.0638  501.521   6.5387  513.311   14.131  491.367   12.170  226.564   3.0973  221.668   2.7283 4.895630 4.127603 
1 1 1    7    3   25 o   93.951   1.2050   87.807   1.5722   91.667   3.6837   84.933   2.7430   95.743   1.9048   92.159   1.4763 3.583595 2.409949 
1 1 1    7    3   26 o  118.722   1.2733  140.895   2.1439  141.902   4.5551  140.000   4.0501  119.122   1.8968  118.322   1.6993 0.8007202 2.546669 
1 1 1    7    3   27 o   58.541   1.4298   34.489   1.1784   32.411   2.6241   36.183   2.1389   56.930   2.2598   60.153   1.7524 -3.222343 2.859674 
1 1 1    7    3   28 o  160.839   1.6373  258.487   3.7289  261.899   7.9912  255.502   6.9911  161.833   2.4504  159.844   2.1721 1.988617 3.274533 
1 1 1    7    3   29 o  169.034   1.6768  285.462   4.0105  289.685   8.6250  281.793   7.4961  170.201   2.5152  167.867   2.2181 2.334503 3.353521 
1 1 1    7    3   30 o   76.341   1.1056   58.264   1.2045   58.830   2.4855   57.731   2.3370   76.701   1.6035   75.981   1.5226 0.7199020 2.211230 
1 1 1    7    3   31 o   93.744   1.1491   87.872   1.5083   87.943   3.3965   87.815   2.7133   93.778   1.7938   93.709   1.4367 0.6865692E-01 2.298199 
1 1 1    7    3   32 o   76.791   1.2777   59.545   1.3552   55.127   3.1193   62.940   2.3964   74.247   2.0717   79.335   1.4962 -5.087189 2.555477 
1 1 1    7    3   33 o  131.518   1.4458  173.060   2.6092  172.401   6.1989  173.540   4.5056  131.301   2.3397  131.734   1.6991 -0.4329376 2.891603 
1 1 1    7    3   34 o   47.431   1.6030   23.085   1.0296   19.666   2.4756   25.518   1.7626   44.347   2.7085   50.516   1.7155 -6.169277 3.206064 
1 1 1    7    3   35 o   29.681   2.1420   9.1153   0.8659   7.5555   2.1587   10.160   1.4458   27.487   3.6804   31.875   2.1925 -4.387213 4.283933 
1 1 1    7    3   36 o  178.854   1.6411  319.934   4.1518  319.155   8.8726  320.620   7.8031  178.649   2.4662  179.059   2.1658 -0.4097137 3.282225 
1 1 1    7    3   37 o  148.447   1.5255  220.488   3.1838  219.061   7.0109  221.675   5.8325  148.007   2.3498  148.888   1.9460 -0.8805237 3.050953 
1 1 1    7    3   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   39 o  144.893   1.5225  209.922   3.1231  210.228   6.6841  209.654   5.8622  144.992   2.2870  144.794   2.0104 0.1981964 3.044956 
1 1 1    7    3   40 o  194.307   1.7336  377.481   4.7815  379.252   9.9915  375.856   9.1696  194.744   2.5486  193.870   2.3506 0.8740082 3.467128 
1 1 1    7    3   41 o  110.857   1.3654  122.876   2.1571  123.533   4.4363  122.255   4.1986  111.145   1.9781  110.569   1.8826 0.5761490 2.730780 
1 1 1    7    3   42 o  185.161   1.8207  342.892   4.7928  341.395   9.9024  344.297   9.2885  184.769   2.6605  185.552   2.4863 -0.7834778 3.641410 
1 1 1    7    3   43 o   64.797   1.5739   40.982   1.4163   48.819   3.5055   35.668   2.3766   69.870   2.4651   59.723   1.9576 10.14741 3.147793 
1 1 1    7    3   44 o  147.471   1.5791  217.101   3.2741  221.438   7.2783  213.555   5.9513  148.808   2.4258  146.135   2.0223 2.672485 3.158131 
1 1 1    7    3   45 o  188.899   1.9015  356.928   5.0995  354.704   10.675  358.962   9.7638  188.336   2.8130  189.463   2.5594 -1.127060 3.803074 
1 1 1    7    3   46 f  121.627   1.5818  147.978   2.7162  147.387   5.9315  148.477   5.0106  121.403   2.4188  121.851   2.0390 -0.4477921 3.163559 
1 1 1    7    3   47 o   8.2225   8.3280   0.9903   1.4283   2.0894   3.0796   0.0396   2.6637   14.455   8.2808   1.9902   14.452 12.46457 16.65599 
1 1 1    7    3   48 o   28.461   7.8163   8.1002   5.0601   8.1002   5.0601  ?   ?    28.461   7.8163  ?   ?       ?      ? 
1 1 1    7    3   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   50 o   23.753   3.0657   5.7275   1.1061   6.8822   2.1686   4.5254   2.2577   26.234   3.8507   21.273   4.7715 4.960907 6.131447 
1 1 1    7    3   51 o   7.8984   7.7072   0.6786   1.4143   1.1091   2.9311   0.2773   2.7331   10.531   9.5690   5.2656   12.085 5.265618 15.41443 
1 1 1    7    3   52 o   36.963   2.8282   13.672   1.5567   13.289   3.1688   14.042   3.0598   36.454   4.1141   37.472   3.8818 -1.018021 5.656312 
1 1 1    7    3   53 o   71.659   1.7845   51.362   1.8393   48.938   3.6540   53.820   3.7035   69.955   2.5646   73.362   2.4821 -3.406349 3.569091 
1 1 1    7    3   54 o  105.518   1.6251  111.359   2.4508  113.244   4.8720  109.451   4.9314  106.416   2.2650  104.619   2.3309 1.797150 3.250116 
1 1 1    7    3   55 o   10.496   10.976   2.4926   1.7234  -0.5644   4.4759   4.4066   2.8024   0.0000   21.156   20.992   5.8577 -20.99183 21.95224 
1 1 1    7    3   56 o   74.312   1.7631   55.211   1.8835   53.532   3.7134   56.939   3.8223   73.166   2.4951   75.458   2.4916 -2.291977 3.526157 
1 1 1    7    3   57 o   72.454   1.8177   52.396   1.8755   53.661   4.1293   51.344   3.4361   73.254   2.7663   71.655   2.3589 1.599060 3.635450 
1 1 1    7    3   58 o   28.591   4.3648   8.3923   1.9013   5.7236   3.8025   11.061   3.8025   23.924   6.9404   33.258   5.2952 -9.334036 8.729695 
1 1 1    7    3   59 o   53.589   2.4094   28.712   1.8835   29.777   3.8223   27.677   3.7134   54.568   3.3966   52.609   3.4182 1.958729 4.818841 
1 1 1    7    3   60 o   50.089   2.9303   25.132   2.1435   25.657   4.0105   24.528   4.6046   50.653   3.8151   49.526   4.4489 1.126862 5.860672 
1 1 1    7    3   61 f   32.532   4.2080   10.602   2.1083   11.150   4.1293   10.031   4.3075   33.392   5.6971   31.672   6.1945 1.719809 8.415977 
1 1 1    7    3   62 o   23.355   5.7389   5.4408   2.2200   4.9611   4.2283   5.9711   4.6739   22.274   8.0405   24.436   8.1909 -2.162399 11.47783 
1 1 1    7    3   63 o   62.443   2.3164   38.973   2.0984   40.521   4.2877   37.491   4.1095   63.656   3.2832   61.229   3.2686 2.426338 4.632842 
1 1 1    7    3   64 o   56.959   3.0157   32.435   2.5188   32.896   5.1592   31.995   4.9215   57.355   4.3338   56.564   4.1948 0.7910194 6.031488 
1 1 1    7    3   65 o   31.569   4.9432   10.043   2.4293   11.101   4.6640   8.8924   5.0700   33.318   6.3871   29.820   7.5462 3.497496 9.886406 
1 1 1    7    3   66 o   19.014   7.2183   3.6354   2.4509   3.9808   4.7532   3.2678   5.0601   19.952   9.6013   18.077   10.781 1.874819 14.43669 
1 1 1    7    4    0 o  162.718   2.2213  264.771   7.2783  264.771   7.2783  264.771   7.2783  162.718   2.2213  162.718   2.2213 -0.000000 0.000000 
1 1 1    7    4    1 o   76.811   1.0296   59.150   1.1196   61.157   2.1092   56.879   2.3865   78.203   1.3371   75.418   1.5659 2.784660 2.059110 
1 1 1    7    4    2 o  280.070   2.5987  784.322   10.359  776.972   20.478  791.846   20.963  278.742   3.6494  281.398   3.7005 -2.655304 5.197336 
1 1 1    7    4    3 o  264.379   2.3471  698.653   8.7919  693.297   16.636  704.655   18.646  263.305   3.1404  265.453   3.4892 -2.148071 4.694297 
1 1 1    7    4    4 o  361.577   3.1187  1307.04   15.968  1301.47   30.183  1313.30   33.906  360.759   4.1592  362.394   4.6482 -1.635010 6.237391 
1 1 1    7    4    5 o  331.969   3.0501  1099.75   14.379  1043.34   27.341  1162.33   30.331  323.007   4.2048  340.930   4.4196 -17.92297 6.100299 
1 1 1    7    4    6 o  132.827   1.7812  176.426   3.3291  176.382   6.0603  176.481   7.3872  132.809   2.2623  132.846   2.7519 -0.3727722E-01 3.562410 
1 1 1    7    4    7 o  156.124   1.5731  242.650   3.4070  235.657   5.9612  251.977   7.9516  153.511   1.9295  158.738   2.4852 -5.226318 3.146293 
1 1 1    7    4    8 o  211.891   2.0866  446.926   6.1025  435.052   10.576  463.125   14.428  208.579   2.5200  215.204   3.3264 -6.624466 4.173169 
1 1 1    7    4    9 o  279.520   2.1279  780.447   8.3629  771.427   15.339  791.261   18.389  277.746   2.7477  281.294   3.2498 -3.547943 4.255744 
1 1 1    7    4   10 o  244.302   1.8767  596.225   6.4437  590.015   11.804  603.690   14.190  242.902   2.4177  245.701   2.8709 -2.798843 3.753309 
1 1 1    7    4   11 o   31.327   0.6015   9.8176   0.2698   9.2092   0.5347   10.437   0.5446   30.347   0.8686   32.307   0.8322 -1.959829 1.202921 
1 1 1    7    4   12 o   52.795   0.7000   27.742   0.5222   26.340   0.9506   29.450   1.1586   51.323   0.9179   54.268   1.0572 -2.944729 1.400068 
1 1 1    7    4   13 f  285.104   2.6752  812.843   10.858  810.779   21.706  814.909   21.726  284.742   3.7864  285.466   3.7803 -0.7241821 5.350441 
1 1 1    7    4   14 o  161.643   1.5286  261.467   3.5083  265.810   6.7732  256.799   7.2783  163.037   2.0641  160.249   2.2550 2.787369 3.057115 
1 1 1    7    4   15 o  167.948   1.3690  282.041   3.2698  279.535   6.4663  284.605   6.6148  167.193   1.9227  168.702   1.9492 -1.509415 2.737949 
1 1 1    7    4   16 o  157.762   1.3006  248.868   2.9185  245.758   5.7830  252.036   5.8919  156.767   1.8337  158.756   1.8449 -1.989746 2.601223 
1 1 1    7    4   17 o   72.941   0.8261   53.165   0.8582   54.820   1.7725   51.611   1.6636   74.040   1.1875   71.841   1.1487 2.199310 1.652125 
1 1 1    7    4   18 o  354.598   3.1211  1259.00   15.705  1298.38   30.460  1217.07   32.420  360.331   4.2021  348.866   4.6160 11.46487 6.242239 
1 1 1    7    4   19 o  100.104   0.9467  100.207   1.3492  100.133   2.6836  100.282   2.7133  100.066   1.3320  100.141   1.3457 -0.7418823E-01 1.893444 
1 1 1    7    4   20 o   25.349   1.2621   6.4306   0.4676   6.2781   0.9605   6.5752   0.9110   25.056   1.8486   25.642   1.7188 -0.5859604 2.524183 
1 1 1    7    4   21 o   42.549   0.8998   18.099   0.5494   17.696   1.0794   18.517   1.1190   42.066   1.2639   43.032   1.2811 -0.9658241 1.799656 
1 1 1    7    4   22 o  105.572   1.2038  111.302   1.8087  106.956   3.4658  116.046   3.7827  103.420   1.6623  107.725   1.7417 -4.305305 2.407588 
1 1 1    7    4   23 o  132.297   1.1457  174.982   2.1545  173.342   4.1887  176.718   4.4363  131.659   1.5812  132.935   1.6582 -1.276184 2.291310 
1 1 1    7    4   24 o   21.191   1.4432   4.4922   0.4527   4.5452   0.8813   4.4363   0.9308   21.319   1.9754   21.062   2.1045 0.2570114 2.886399 
1 1 1    7    4   25 o  169.012   1.3933  285.596   3.3482  282.496   6.5653  288.823   6.8327  168.076   1.9419  169.948   1.9985 -1.871948 2.786517 
1 1 1    7    4   26 o   37.647   1.3701   14.469   0.7082   12.596   1.6735   15.844   1.2279   35.491   2.2842   39.804   1.5136 -4.313686 2.740169 
1 1 1    7    4   27 o  111.148   1.2442  123.444   1.9587  122.126   3.6639  124.958   4.2085  110.511   1.6455  111.785   1.8668 -1.274017 2.488492 
1 1 1    7    4   28 o   73.928   0.9829   54.651   1.0372   53.948   2.0597   55.364   2.0894   73.450   1.3890   74.407   1.3910 -0.9577103 1.965771 
1 1 1    7    4   29 o   83.529   1.0347   69.777   1.2328   68.485   2.4657   71.070   2.4657   82.756   1.4766   84.303   1.4499 -1.547081 2.069441 
1 1 1    7    4   30 o  245.936   1.9459  604.809   6.8042  601.868   13.428  607.829   13.794  245.330   2.7216  246.542   2.7818 -1.211945 3.891702 
1 1 1    7    4   31 o   52.309   1.1531   27.332   0.8654   25.974   1.6735   28.786   1.7923   50.965   1.6162   53.653   1.6451 -2.688160 2.306170 
1 1 1    7    4   32 o   74.886   1.0967   56.056   1.1724   55.186   2.2776   56.978   2.4162   74.287   1.5174   75.484   1.5838 -1.196716 2.193440 
1 1 1    7    4   33 o   78.977   1.2208   62.398   1.3734   61.890   2.8816   62.860   2.6241   78.670   1.8106   79.285   1.6380 -0.6143799 2.441562 
1 1 1    7    4   34 o  157.368   1.4973  247.566   3.3519  244.263   6.5257  251.056   6.8921  156.289   2.0739  158.447   2.1602 -2.158325 2.994575 
1 1 1    7    4   35 o   0.0000   11.605  -0.9596   1.3415  -0.3862   2.8618  -1.4656   2.5251   0.0000   16.917   0.0000   15.891 0.000000 23.20971 
1 1 1    7    4   36 o  118.104   1.3802  139.945   2.3039  133.128   4.9017  145.991   4.3472  115.381   2.1049  120.827   1.7857 -5.445724 2.760352 
1 1 1    7    4   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   38 o  324.033   5.3322  1046.54   23.699  1029.79   40.372  1070.35   57.384  320.904   6.2299  327.162   8.6555 -6.258636 10.66443 
1 1 1    7    4   39 o   49.146   1.8112   24.027   1.1941   24.706   3.1292   23.607   1.9310   49.706   3.0539   48.587   1.9481 1.118256 3.622305 
1 1 1    7    4   40 o  101.343   1.2798  102.896   1.8387   99.668   3.8916  105.787   3.4856   99.834   1.9304  102.853   1.6807 -3.019287 2.559562 
1 1 1    7    4   41 o   75.791   1.2535   57.436   1.3589   59.662   2.7529   55.265   2.6836   77.241   1.7619   74.341   1.7835 2.900528 2.507029 
1 1 1    7    4   42 o   17.502   3.7618   3.0859   1.0643   3.7134   2.1587   2.4756   2.0993   19.270   4.9623   15.734   5.6550 3.536146 7.523512 
1 1 1    7    4   43 o  129.239   1.2631  167.021   2.3245  166.053   4.6145  168.004   4.6838  128.862   1.7782  129.616   1.7944 -0.7546997 2.526243 
1 1 1    7    4   44 o   76.655   1.2803   58.750   1.4017   59.048   2.9113   58.474   2.7034   76.843   1.8715   76.468   1.7477 0.3746262 2.560661 
1 1 1    7    4   45 o   38.015   2.2157   14.451   1.2402   14.685   2.4954   14.220   2.4657   38.321   3.1282   37.709   3.1387 0.6121407 4.431406 
1 1 1    7    4   46 o   36.683   2.0617   13.445   1.1086   13.210   2.1092   13.705   2.3370   36.345   2.7942   37.020   3.0322 -0.6748695 4.123312 
1 1 1    7    4   47 o   75.899   1.5236   57.604   1.6586   57.038   3.2975   58.177   3.3371   75.523   2.1524   76.274   2.1571 -0.7501984 3.047290 
1 1 1    7    4   48 o  155.570   4.9912  219.155   8.8292  186.819   12.180  304.360   32.094  136.682   4.3852  174.459   8.9676 -37.77760 9.982371 
1 1 1    7    4   49 o   88.553   1.4210   78.409   1.7995   79.091   3.6441   77.744   3.5550   88.933   2.0257   88.172   1.9934 0.7604141 2.842022 
1 1 1    7    4   50 o   77.036   1.5469   59.346   1.7061   59.365   3.2975   59.325   3.5352   77.049   2.1110   77.023   2.2617 0.2571106E-01 3.093755 
1 1 1    7    4   51 o   39.200   2.4099   15.436   1.3863   13.556   2.7925   17.290   2.7529   36.819   3.6147   41.581   3.1881 -4.761761 4.819745 
1 1 1    7    4   52 o   44.877   2.3318   20.160   1.5319   19.389   3.1193   20.904   3.0103   44.033   3.4099   45.721   3.1814 -1.688030 4.663570 
1 1 1    7    4   53 o  156.185   1.7769  243.943   3.9560  239.311   7.8823  248.610   7.9417  154.697   2.5270  157.674   2.4986 -2.976715 3.553716 
1 1 1    7    4   54 o   27.604   3.3495   7.6226   1.4077   7.5852   3.0499   7.6546   2.6142   27.541   5.0703   27.667   4.3781 -0.1255569 6.698930 
1 1 1    7    4   55 o   55.789   2.1821   31.040   1.7637   33.034   3.7530   29.272   3.3272   57.476   3.1771   54.103   2.9921 3.372429 4.364244 
1 1 1    7    4   56 o   86.058   1.8159   74.061   2.2429   73.852   4.5056   74.268   4.4660   85.937   2.5826   86.179   2.5533 -0.2416382 3.631706 
1 1 1    7    4   57 o   34.215   3.6414   11.711   1.8938   12.081   3.7728   11.338   3.8025   34.758   5.0591   33.672   5.2388 1.085316 7.282865 
1 1 1    7    4   58 o   46.970   2.7558   22.065   1.9059   21.904   3.8619   22.221   3.7629   46.802   3.9584   47.139   3.8353 -0.3373146 5.511669 
1 1 1    7    4   59 f   40.815   3.0485   16.553   1.8376   15.240   3.3569   18.141   4.0600   39.038   4.0857   42.592   4.5256 -3.554310 6.097098 
1 1 1    7    4   60 o   79.477   1.7182   63.150   1.9597   63.930   4.0105   62.405   3.8322   79.956   2.4698   78.997   2.3894 0.9593887 3.436442 
1 1 1    7    4   61 o   69.514   2.1034   48.317   2.1113   46.323   4.1689   50.364   4.2778   68.061   2.9966   70.967   2.9525 -2.906006 4.206818 
1 1 1    7    4   62 o   18.110   7.3339   3.7710   2.1882   6.2088   4.3274   1.2774   4.4264   24.917   7.5420   11.302   12.580 13.61522 14.66787 
1 1 1    7    4   63 o   44.482   3.6441   19.829   2.4186   17.894   4.8225   21.775   4.8522   42.301   5.3605   46.664   4.9378 -4.363224 7.288163 
1 1 1    7    4   64 o   20.236   6.9400   4.1331   2.4379   2.9212   4.6541   5.4661   5.1195   17.092   10.432   23.380   9.1559 -6.288206 13.87992 
1 1 1    7    4   65 o   37.605   3.8329   14.116   2.1808   14.864   4.5848   13.438   4.1590   38.553   5.5470   36.657   5.2910 1.895943 7.665774 
1 1 1    7    5    0 f  262.588   3.5324  689.524   18.676  689.524   18.676  689.524   18.676  262.588   3.5324  262.588   3.5324 -0.000000 0.000000 
1 1 1    7    5    1 f  205.544   1.7178  422.447   5.0223  426.833   10.160  418.159   9.9321  206.599   2.4444  204.489   2.4143 2.110138 3.435641 
1 1 1    7    5    2 o  403.833   3.4604  1631.11   19.805  1636.74   37.728  1624.90   41.689  404.566   4.6362  403.100   5.1383 1.466339 6.920758 
1 1 1    7    5    3 o  268.722   2.3546  722.946   8.9820  745.503   17.478  699.100   18.478  273.039   3.1821  264.405   3.4715 8.633942 4.709187 
1 1 1    7    5    4 f  254.391   2.5732  647.027   9.2971  574.211   18.042  724.440   19.181  239.627   3.7355  269.154   3.5399 -29.52728 5.146369 
1 1 1    7    5    5 o  188.215   1.4955  354.226   4.0028  350.258   7.9417  358.259   8.0705  187.152   2.1098  189.277   2.1200 -2.125534 2.990988 
1 1 1    7    5    6 o  364.698   2.9031  1330.20   15.014  1326.60   31.381  1333.50   28.786  364.226   4.2827  365.171   3.9204 -0.9449158 5.806138 
1 1 1    7    5    7 o  208.425   1.9287  434.904   5.7110  450.579   11.180  418.535   11.675  212.268   2.6173  204.581   2.8337 7.687225 3.857495 
1 1 1    7    5    8 o  224.203   1.8507  506.074   5.8238  544.137   10.952  462.848   12.437  233.268   2.3358  215.139   2.8714 18.12837 3.701490 
1 1 1    7    5    9 o  217.321   1.8681  468.050   5.7198  528.333   12.804  419.377   10.338  229.855   2.7685  204.787   2.5087 25.06804 3.736110 
1 1 1    7    5   10 o  177.470   1.2328  314.955   3.1093  314.768   6.1989  315.144   6.2385  177.417   1.7385  177.523   1.7485 -0.1060181 2.465664 
1 1 1    7    5   11 o  100.522   1.0390  101.023   1.4873  102.728   3.0301   99.381   2.9212  101.355   1.4840   99.690   1.4545 1.664818 2.077933 
1 1 1    7    5   12 o  151.252   1.4199  228.236   3.0286  222.220   5.5652  235.420   6.6445  149.070   1.8551  153.434   2.1502 -4.363541 2.839837 
1 1 1    7    5   13 o  115.532   1.1632  133.381   1.9025  132.019   3.5649  134.940   4.0798  114.899   1.5410  116.164   1.7430 -1.264244 2.326486 
1 1 1    7    5   14 o   91.113   0.8025   83.030   1.0386   83.418   2.0102   82.616   2.1488   91.333   1.0939   90.893   1.1745 0.4401627 1.605003 
1 1 1    7    5   15 f  186.540   1.5244  346.762   3.9892  335.741   7.2090  360.418   8.9320  183.232   1.9567  189.847   2.3380 -6.614349 3.048780 
1 1 1    7    5   16 o  124.769   1.2077  155.362   2.1095  152.804   3.7926  158.567   4.7532  123.614   1.5247  125.924   1.8734 -2.309555 2.415397 
1 1 1    7    5   17 o  268.954   2.3483  720.475   8.8107  698.892   15.656  748.255   20.151  264.366   2.9446  273.543   3.6589 -9.176941 4.696646 
1 1 1    7    5   18 o   77.408   0.9075   59.910   0.9966   59.761   1.8815   60.078   2.1191   77.305   1.2075   77.510   1.3551 -0.2046814 1.815053 
1 1 1    7    5   19 o  219.672   1.9733  481.352   6.0484  472.256   10.784  492.971   13.774  217.314   2.4671  222.030   3.0805 -4.715164 3.946688 
1 1 1    7    5   20 o   92.892   1.3971   86.489   1.8475   90.894   3.5847   81.804   3.8124   95.338   1.8618   90.445   2.0836 4.892998 2.794207 
1 1 1    7    5   21 o   71.308   1.0030   50.910   1.0199   48.185   2.0597   53.582   2.0201   69.415   1.4681   73.200   1.3671 -3.784172 2.006034 
1 1 1    7    5   22 o  196.207   1.5394  384.972   4.2952  387.412   8.6052  382.540   8.5755  196.828   2.1740  195.586   2.1801 1.241547 3.078791 
1 1 1    7    5   23 o  159.373   1.4786  254.000   3.3544  252.036   6.7039  255.967   6.7138  158.756   2.0975  159.990   2.0846 -1.233353 2.957245 
1 1 1    7    5   24 o  136.088   1.3801  185.505   2.6650  178.630   5.5354  191.889   5.1393  133.652   2.0550  138.524   1.8428 -4.871582 2.760259 
1 1 1    7    5   25 o   59.273   0.8646   35.102   0.7251   35.510   1.5844   34.757   1.3368   59.590   1.3149   58.955   1.1231 0.6348457 1.729222 
1 1 1    7    5   26 o   70.213   0.9860   49.236   0.9832   50.304   2.1092   48.304   1.8418   70.925   1.4717   69.501   1.3127 1.424431 1.972011 
1 1 1    7    5   27 o   34.425   0.9290   11.860   0.4602   12.170   0.9011   11.536   0.9407   34.886   1.2685   33.965   1.3577 0.9204750 1.858062 
1 1 1    7    5   28 o   63.234   0.8424   39.991   0.7594   40.174   1.4755   39.798   1.5646   63.383   1.1534   63.085   1.2281 0.2975388 1.684818 
1 1 1    7    5   29 o   94.802   1.0289   89.626   1.3791   93.221   3.0103   86.587   2.5449   96.551   1.5465   93.052   1.3576 3.499214 2.057861 
1 1 1    7    5   30 o  123.247   1.1192  151.897   1.9630  151.784   3.8916  152.012   3.9610  123.201   1.5694  123.293   1.5960 -0.9239197E-01 2.238345 
1 1 1    7    5   31 o  103.338   0.9977  106.784   1.4680  105.203   2.9212  108.382   2.9509  102.569   1.4143  104.107   1.4077 -1.538002 1.995472 
1 1 1    7    5   32 o  111.675   1.1854  124.520   1.8835  115.630   3.6243  134.138   3.9214  107.532   1.6722  115.818   1.6807 -8.286385 2.370876 
1 1 1    7    5   33 o  217.127   1.8525  471.682   5.7171  482.386   11.249  460.620   11.625  219.633   2.5461  214.621   2.6915 5.012161 3.704986 
1 1 1    7    5   34 o  116.076   1.1115  134.732   1.8368  132.880   3.6540  136.604   3.6936  115.274   1.5742  116.878   1.5696 -1.603821 2.222965 
1 1 1    7    5   35 o  104.883   1.4365  109.988   2.1510  107.045   4.2481  113.006   4.3571  103.463   2.0330  106.304   2.0299 -2.841843 2.872945 
1 1 1    7    5   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5   37 o  119.299   1.3281  142.309   2.2562  141.812   4.3967  142.832   4.6343  119.085   1.8319  119.512   1.9234 -0.4274750 2.656185 
1 1 1    7    5   38 o   27.519   2.5675   7.5882   1.0545   9.4271   2.2181   5.9216   2.0102   30.704   3.4215   24.334   3.8291 6.369148 5.135056 
1 1 1    7    5   39 o  215.695   1.7775  465.192   5.4528  460.145   10.764  470.374   11.051  214.510   2.4945  216.881   2.5329 -2.371216 3.555005 
1 1 1    7    5   40 o   26.765   2.4973   7.1641   1.0076   7.2882   2.0201   7.0406   2.0102   26.997   3.5128   26.534   3.5504 0.4624634 4.994527 
1 1 1    7    5   41 o   39.265   1.7504   15.414   1.0023   15.190   1.9706   15.646   2.0399   38.975   2.4510   39.555   2.4996 -0.5800514 3.500735 
1 1 1    7    5   42 o  220.709   2.1797  487.831   6.7703  479.108   14.774  495.209   12.497  218.885   3.3493  222.533   2.7904 -3.647629 4.359345 
1 1 1    7    5   43 o   75.535   1.5574   56.838   1.6462   58.721   3.8223   55.414   2.8915   76.630   2.4547   74.440   1.9175 2.189316 3.114842 
1 1 1    7    5   44 o   59.558   1.8347   35.902   1.4864   33.322   3.6342   37.689   2.5152   57.725   3.0664   61.391   2.0154 -3.666145 3.669442 
1 1 1    7    5   45 o  152.460   1.6199  232.464   3.4864  232.122   7.5654  232.756   6.4663  152.356   2.4629  152.563   2.1047 -0.2078400 3.239702 
1 1 1    7    5   46 o   79.461   1.5601   63.138   1.7774   62.296   3.5352   63.989   3.5748   78.928   2.2086   79.993   2.2041 -1.065506 3.120209 
1 1 1    7    5   47 o  169.509   5.5324  287.832   13.508  328.542   27.628  248.887   26.430  181.257   7.4673  157.762   8.1651 23.49573 11.06481 
1 1 1    7    5   48 o   23.948   4.0300   5.8098   1.4863   6.2979   2.6736   5.1988   3.3470   25.096   4.8569   22.801   6.4324 2.294880 8.060083 
1 1 1    7    5   49 o   98.639   1.4231   97.299   2.0050   97.578   3.9709   97.014   4.0501   98.782   1.9899   98.496   2.0350 0.2861176 2.846160 
1 1 1    7    5   50 o   56.133   1.8498   31.508   1.5026   31.341   2.9806   31.678   3.0301   55.983   2.6016   56.283   2.6304 -0.2998962 3.699660 
1 1 1    7    5   51 o   80.459   1.4283   64.785   1.6428   63.148   3.3668   66.346   3.2084   79.465   2.0909   81.453   1.9462 -1.987640 2.856508 
1 1 1    7    5   52 f   54.321   1.6052   29.511   1.2571   27.113   2.4657   32.005   2.5647   52.070   2.3162   56.573   2.2231 -4.502647 3.210403 
1 1 1    7    5   53 o   38.403   2.7425   14.748   1.5645   14.438   3.1094   15.062   3.1490   37.997   3.8922   38.809   3.8646 -0.8122406 5.484919 
1 1 1    7    5   54 o  101.934   1.5024  103.879   2.1879  106.906   4.4462  100.945   4.3075  103.396   2.1282  100.471   2.1213 2.924088 3.004822 
1 1 1    7    5   55 o   96.051   1.6479   92.272   2.2652   94.053   4.5155   90.478   4.5452   96.981   2.3007   95.120   2.3599 1.860878 3.295850 
1 1 1    7    5   56 o   64.955   1.9095   42.168   1.7866   41.590   3.4262   42.798   3.7332   64.490   2.6038   65.420   2.7936 -0.9299393 3.818914 
1 1 1    7    5   57 o   8.9943   7.6264   0.8153   1.5455   0.7130   3.1985   0.9110   2.9905   8.4438   11.334   9.5447   10.208 -1.100969 15.25273 
1 1 1    7    5   58 o  143.778   1.7168  206.675   3.5189  209.664   7.1792  203.801   6.9020  144.798   2.4582  142.759   2.3972 2.038620 3.433570 
1 1 1    7    5   59 o  143.813   1.6937  206.819   3.4732  210.377   6.9812  203.296   6.9119  145.044   2.3869  142.582   2.4036 2.461609 3.387423 
1 1 1    7    5   60 o   27.501   4.5384   7.8967   1.8861   10.843   3.7233   4.8720   3.8223   32.929   5.2371   22.073   7.4135 10.85634 9.076773 
1 1 1    7    5   61 o   39.396   3.5141   15.492   2.0775   16.388   4.3571   14.675   3.9709   40.483   5.0646   38.308   4.8728 2.174252 7.028127 
1 1 1    7    5   62 o   31.991   4.5275   10.238   2.2174   13.665   4.8027   7.2981   4.1194   36.967   6.0078   27.015   6.7748 9.951689 9.054899 
1 1 1    7    5   63 o   70.627   2.3300   49.881   2.3815   50.512   4.7829   49.255   4.7433   71.072   3.2887   70.182   3.3016 0.8903198 4.660072 
1 1 1    7    5   64 o   44.729   3.2785   20.062   2.1599   20.696   4.0303   19.329   4.6541   45.493   4.2327   43.965   5.0078 1.527565 6.556913 
1 1 1    7    5   65 o   44.465   3.7106   19.819   2.4403   19.260   5.3374   20.290   4.4957   43.886   5.7095   45.044   4.7408 -1.158035 7.421178 
1 1 1    7    6    0 o   73.544   1.0296   54.087   1.5250   54.087   1.5250   54.087   1.5250   73.544   1.0296   73.544   1.0296 -0.000000 0.000000 
1 1 1    7    6    1 o  140.596   1.0121  197.671   2.0226  197.959   4.0501  197.385   4.0402  140.698   1.4320  140.494   1.4306 0.2042542 2.024139 
1 1 1    7    6    2 o  122.214   1.1553  149.363   2.0102  149.328   4.0204  149.398   4.0204  122.200   1.6341  122.228   1.6337 -0.2835846E-01 2.310665 
1 1 1    7    6    3 o  269.449   2.2616  725.935   8.6682  736.353   17.557  715.776   17.121  271.358   3.2160  267.540   3.1809 3.818390 4.523295 
1 1 1    7    6    4 o  103.218   0.8196  106.491   1.2024  103.975   2.3469  109.134   2.4657  101.968   1.1444  104.467   1.1735 -2.499153 1.639132 
1 1 1    7    6    5 o  144.456   1.0920  208.673   2.2429  209.961   4.5056  207.396   4.4660  144.900   1.5465  144.012   1.5423 0.8877258 2.184090 
1 1 1    7    6    6 o  107.990   0.7982  116.609   1.2252  117.452   2.4855  115.789   2.4162  108.376   1.1407  107.605   1.1169 0.7702484 1.596466 
1 1 1    7    6    7 o  154.866   1.1022  239.827   2.4259  240.935   4.8918  238.737   4.8126  155.221   1.5678  154.511   1.5496 0.7097626 2.204383 
1 1 1    7    6    8 o  128.263   0.9522  164.404   1.7316  161.974   3.3074  167.073   3.6342  127.269   1.2928  129.257   1.3982 -1.988007 1.904317 
1 1 1    7    6    9 o   60.289   0.8282   36.331   0.7124   35.619   1.3863   37.084   1.4656   59.682   1.1504   60.897   1.1916 -1.215435 1.656304 
1 1 1    7    6   10 o  113.273   1.1834  117.982   1.7317  174.629   5.1294   89.112   2.6142  132.147   1.9268   94.399   1.3747 37.74821 2.366877 
1 1 1    7    6   11 o  327.185   2.1631  1070.49   10.056  1073.08   20.191  1067.93   20.033  327.580   3.0675  326.791   3.0508 0.7883911 4.326296 
1 1 1    7    6   12 f   30.567   0.8089   9.2130   0.3482   10.417   0.8219   8.3279   0.6040   32.276   1.2491   28.858   1.0283 3.417747 1.617868 
1 1 1    7    6   13 o  113.290   1.2146  128.327   1.9602  129.840   3.9808  126.860   3.8619  113.948   1.7336  112.632   1.7016 1.315483 2.429102 
1 1 1    7    6   14 o  179.146   1.2956  320.995   3.2954  323.224   6.4267  318.649   6.7633  179.784   1.7785  178.508   1.8845 1.276871 2.591211 
1 1 1    7    6   15 o  178.434   1.3291  318.343   3.3712  322.878   6.8327  313.926   6.6544  179.688   1.8913  177.180   1.8680 2.508423 2.658298 
1 1 1    7    6   16 o  222.539   2.2960  494.099   7.2157  480.732   13.299  509.954   15.775  219.256   3.0121  225.822   3.4661 -6.565582 4.591980 
1 1 1    7    6   17 o   92.910   0.8363   86.417   1.1033   83.636   2.2677   89.052   2.1488   91.453   1.2315   94.368   1.1318 -2.914978 1.672563 
1 1 1    7    6   18 o   53.803   0.7320   28.959   0.5617   28.519   1.1487   29.380   1.0992   53.403   1.0649   54.204   1.0046 -0.8006096 1.463960 
1 1 1    7    6   19 o  142.660   1.3312  203.510   2.7031  204.475   5.4562  202.564   5.3572  142.995   1.8953  142.325   1.8698 0.6698303 2.662342 
1 1 1    7    6   20 f   63.449   0.8344   40.267   0.7541   40.491   1.4557   40.026   1.5646   63.632   1.1337   63.266   1.2247 0.3667603 1.668852 
1 1 1    7    6   21 o  119.668   1.0889  143.181   1.8453  142.812   3.4856  143.595   3.9214  119.504   1.4496  119.831   1.6252 -0.3268585 2.177731 
1 1 1    7    6   22 o  142.234   1.6800  201.046   3.3494  190.968   5.9612  213.971   7.6447  138.191   2.1403  146.277   2.5901 -8.086395 3.360018 
1 1 1    7    6   23 o  158.365   1.6527  250.285   3.6444  246.718   6.4564  254.908   8.3675  157.073   2.0419  159.658   2.5993 -2.585571 3.305427 
1 1 1    7    6   24 o  215.239   1.8885  461.692   5.6675  449.985   10.071  476.761   12.962  212.128   2.3606  218.349   2.9483 -6.220093 3.776924 
1 1 1    7    6   25 f  113.945   1.1014  129.574   1.7738  126.236   3.2876  133.484   3.8520  112.355   1.4536  115.535   1.6552 -3.180725 2.202883 
1 1 1    7    6   26 o   50.274   1.2211   25.216   0.8426   24.944   1.4259   25.608   2.0597   49.944   1.4077   50.604   1.9958 -0.6598434 2.442272 
1 1 1    7    6   27 o   44.709   1.2307   19.980   0.7914   17.884   1.5349   22.211   1.6339   42.289   1.7774   47.129   1.7027 -4.839474 2.461347 
1 1 1    7    6   28 o  154.594   1.4613  239.006   3.2157  240.698   6.3871  237.291   6.4762  155.144   2.0449  154.043   2.0879 1.101730 2.922536 
1 1 1    7    6   29 o  165.563   1.4178  274.102   3.3392  273.069   6.6049  275.158   6.7534  165.248   1.9865  165.879   2.0233 -0.6309967 2.835516 
1 1 1    7    6   30 o  138.228   1.3820  191.061   2.7206  193.523   5.4760  188.631   5.4067  139.112   1.9545  137.343   1.9544 1.769470 2.764004 
1 1 1    7    6   31 o  170.386   1.4299  290.315   3.4658  291.398   6.9218  289.229   6.9416  170.704   2.0155  170.068   2.0287 0.6363831 2.859737 
1 1 1    7    6   32 o  169.411   1.8387  287.007   4.4386  287.902   8.8230  286.100   8.9320  169.677   2.5803  169.145   2.6200 0.5319061 3.677325 
1 1 1    7    6   33 o   44.762   1.0808   20.041   0.6956   20.379   1.3764   19.696   1.4061   45.143   1.4996   44.380   1.5569 0.7632294 2.161656 
1 1 1    7    6   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   36 o   18.201   2.2323   3.3825   0.6098   4.0204   1.1586   2.6736   1.2873   20.051   2.7064   16.351   3.5509 3.699577 4.464697 
1 1 1    7    6   37 o  221.493   1.8113  490.609   5.7059  488.892   11.507  492.298   11.318  221.109   2.5869  221.878   2.5361 -0.7689667 3.622683 
1 1 1    7    6   38 f  204.948   1.7084  420.033   4.9808  418.327   9.9222  421.753   10.001  204.531   2.4114  205.366   2.4208 -0.8358765 3.416850 
1 1 1    7    6   39 o  143.184   1.3300  205.023   2.7108  203.653   5.4364  206.386   5.4067  142.707   1.8922  143.661   1.8696 -0.9543762 2.660039 
1 1 1    7    6   40 o  135.031   1.4232  182.316   2.7376  180.600   5.4067  184.076   5.5453  134.387   1.9968  135.674   2.0285 -1.287003 2.846359 
1 1 1    7    6   41 o  127.802   1.2785  163.326   2.3270  161.122   4.6244  165.558   4.6838  126.934   1.8087  128.669   1.8074 -1.735611 2.556977 
1 1 1    7    6   42 o  120.599   1.3236  145.423   2.2748  143.080   4.4957  147.823   4.6046  119.616   1.8647  121.582   1.8791 -1.966530 2.647273 
1 1 1    7    6   43 o   84.350   1.0801   71.165   1.2996   72.337   2.5746   69.970   2.6241   85.051   1.5003   83.648   1.5541 1.402893 2.160162 
1 1 1    7    6   44 o  121.523   1.3294  147.684   2.3023  145.991   4.6046  149.378   4.6046  120.827   1.8907  122.220   1.8694 -1.393402 2.658843 
1 1 1    7    6   45 f   92.982   1.3762   86.481   1.8247   85.804   3.7827   87.111   3.5253   92.631   2.0198   93.334   1.8698 -0.7028885 2.752411 
1 1 1    7    6   46 o  186.786   5.1666  325.972   11.763  283.060   17.042  421.595   37.976  168.244   4.9907  205.328   9.0482 -37.08382 10.33330 
1 1 1    7    6   47 o   62.031   2.1350   38.220   1.8955   41.362   4.2580   35.698   3.4163   64.314   3.2293   59.748   2.7936 4.565617 4.269986 
1 1 1    7    6   48 o   0.0000   12.936  -1.3925   1.6651  -1.0199   3.1094  -1.8220   3.5847   0.0000   17.633   0.0000   18.933 0.000000 25.87281 
1 1 1    7    6   49 o   78.459   1.6506   61.544   1.8286   61.692   4.0897   61.425   3.3074   78.544   2.5617   78.374   2.0824 0.1703873 3.301256 
1 1 1    7    6   50 o   54.575   1.7208   29.834   1.3513   30.717   2.5845   28.866   2.8321   55.423   2.2845   53.727   2.5740 1.696522 3.441594 
1 1 1    7    6   51 o   13.917   5.6376   1.9731   1.4082   1.5745   2.9509   2.3370   2.6935   12.548   8.7251   15.287   7.1415 -2.739306 11.27513 
1 1 1    7    6   52 o   65.680   1.8219   43.137   1.7253   42.828   3.4163   43.452   3.4856   65.443   2.5601   65.918   2.5929 -0.4749069 3.643804 
1 1 1    7    6   53 o   24.855   3.8268   6.1829   1.4897   5.9910   3.0400   6.3672   2.9212   24.476   5.5752   25.233   5.2436 -0.7569771 7.653604 
1 1 1    7    6   54 o   69.871   1.6346   48.782   1.6377   47.928   3.1292   49.720   3.4361   69.230   2.2243   70.512   2.3958 -1.282600 3.269152 
1 1 1    7    6   55 o   37.675   3.1149   14.204   1.7552   14.982   3.5154   13.428   3.5055   38.707   4.3019   36.644   4.5061 2.063255 6.229875 
1 1 1    7    6   56 o   39.616   2.9792   15.660   1.7503   15.081   3.2876   16.319   3.7431   38.835   4.0243   40.397   4.3939 -1.562256 5.958330 
1 1 1    7    6   57 o  103.335   1.6997  106.782   2.5127  107.639   5.0304  105.926   5.0205  103.749   2.3966  102.920   2.4108 0.8289185 3.399382 
1 1 1    7    6   58 o   98.561   1.6556   97.163   2.3344   99.153   4.6442   95.152   4.6937   99.575   2.3053   97.546   2.3770 2.029495 3.311258 
1 1 1    7    6   59 o   60.000   2.2178   35.989   1.9303   37.471   3.9313   34.559   3.7926   61.213   3.1310   58.787   3.1418 2.426079 4.435546 
1 1 1    7    6   60 o   58.610   2.5525   34.340   2.1720   34.559   4.5947   34.143   4.1194   58.787   3.7860   58.432   3.4246 0.3548050 5.105052 
1 1 1    7    6   61 o   77.978   1.9224   60.792   2.1539   60.405   4.1689   61.207   4.4561   77.720   2.6372   78.235   2.7979 -0.5143127 3.844882 
1 1 1    7    6   62 o  133.466   1.8933  178.132   3.6094  176.600   7.2090  179.669   7.2288  132.891   2.6852  134.041   2.6699 -1.150024 3.786655 
1 1 1    7    6   63 o   69.085   2.3779   47.647   2.3701   46.234   4.4660   49.245   5.0502   67.996   3.2083   70.175   3.5105 -2.178711 4.755745 
1 1 1    7    6   64 o   43.099   5.0104   18.865   3.2226   25.558   6.7237   12.705   6.1890   50.555   6.2621   35.644   7.8232 14.91125 10.02080 
1 1 1    7    7    0 o  171.196   1.9412  293.082   6.6841  293.082   6.6841  293.082   6.6841  171.196   1.9412  171.196   1.9412 -0.000000 0.000000 
1 1 1    7    7    1 o  193.139   1.3850  373.159   3.7985  378.549   7.4466  367.547   7.7536  194.563   1.9044  191.715   2.0116 2.848083 2.770040 
1 1 1    7    7    2 o  147.222   1.0317  216.732   2.1585  217.992   4.3571  215.496   4.2778  147.645   1.4682  146.798   1.4499 0.8474884 2.063453 
1 1 1    7    7    3 o  156.173   1.2106  244.058   2.6848  238.163   5.4859  249.709   5.2582  154.325   1.7673  158.022   1.6551 -3.696579 2.421272 
1 1 1    7    7    4 o   68.151   0.7271   46.472   0.7055   47.878   1.3962   45.036   1.4259   69.194   1.0017   67.109   1.0541 2.085052 1.454152 
1 1 1    7    7    5 o   21.144   0.8655   4.4606   0.2638   5.5156   0.5644   3.5352   0.4951   23.485   1.1724   18.802   1.2735 4.683382 1.731025 
1 1 1    7    7    6 o  174.095   1.3286  303.146   3.2875  314.481   6.6049  291.913   6.5455  177.336   1.8526  170.855   1.9049 6.481384 2.657194 
1 1 1    7    7    7 o  158.150   1.2143  250.106   2.7304  251.244   5.5057  248.986   5.4166  158.507   1.7273  157.793   1.7071 0.7137909 2.428582 
1 1 1    7    7    8 o   91.162   0.8131   83.116   1.0542   83.616   2.0696   82.596   2.1488   91.442   1.1247   90.882   1.1746 0.5594177 1.626264 
1 1 1    7    7    9 o  333.369   2.3257  1111.33   11.019  1115.41   22.152  1107.30   21.924  333.977   3.3000  332.761   3.2781 1.216400 4.651476 
1 1 1    7    7   10 o  282.806   2.0096  799.620   8.0752  811.542   16.448  788.122   15.864  284.876   2.8724  280.735   2.8113 4.140503 4.019197 
1 1 1    7    7   11 o  116.918   0.9320  136.698   1.5496  136.683   3.1292  136.713   3.0697  116.911   1.3307  116.924   1.3054 -0.1270294E-01 1.864096 
1 1 1    7    7   12 o  253.629   1.6892  643.279   6.0875  640.755   12.170  645.805   12.180  253.131   2.3926  254.127   2.3852 -0.9955902 3.378441 
1 1 1    7    7   13 o  112.668   0.8715  126.868   1.3948  129.632   2.8816  124.275   2.7034  113.856   1.2585  111.479   1.2060 2.377441 1.743043 
1 1 1    7    7   14 o  155.402   1.0995  241.496   2.4285  242.173   4.8819  240.827   4.8324  155.619   1.5607  155.186   1.5492 0.4333038 2.199075 
1 1 1    7    7   15 o  112.909   1.2237  124.410   1.9232  156.082   4.6145  101.777   3.2975  124.933   1.8334  100.884   1.6213 24.04812 2.447383 
1 1 1    7    7   16 o  139.428   1.0155  194.395   2.0125  195.464   4.0600  193.344   3.9907  139.808   1.4445  139.048   1.4277 0.7599335 2.030976 
1 1 1    7    7   17 o   96.456   0.8280   93.028   1.1360   93.677   2.3073   92.399   2.2379   96.787   1.1847   96.125   1.1571 0.6621780 1.656017 
1 1 1    7    7   18 o   44.292   1.1524   15.619   0.5893   6.0108   0.8120   41.045   2.1488   24.517   1.6036   64.067   1.6556 -39.54988 2.304884 
1 1 1    7    7   19 f  130.034   1.0886  169.062   2.0097  168.400   3.8718  169.777   4.1788  129.769   1.4833  130.298   1.5938 -0.5292664 2.177274 
1 1 1    7    7   20 o  149.696   1.2005  224.057   2.5520  223.052   4.9413  225.131   5.2780  149.349   1.6452  150.044   1.7486 -0.6945801 2.400922 
1 1 1    7    7   21 o   98.312   0.8688   96.652   1.2155   96.410   2.4261   96.895   2.4360   98.188   1.2277   98.435   1.2297 -0.2467728 1.737662 
1 1 1    7    7   22 o   34.720   0.8965   12.058   0.4481   11.784   0.9011   12.328   0.8912   34.328   1.2883   35.112   1.2470 -0.7843246 1.792977 
1 1 1    7    7   23 o  116.513   0.9620  135.756   1.5941  135.366   3.2183  136.138   3.1589  116.347   1.3749  116.678   1.3459 -0.3314590 1.924029 
1 1 1    7    7   24 o  235.429   1.7147  554.263   5.7383  553.148   11.427  555.386   11.526  235.191   2.4170  235.666   2.4329 -0.4752960 3.429412 
1 1 1    7    7   25 o   98.076   1.1432   96.237   1.5944   97.360   3.0697   95.023   3.3173   98.671   1.5435   97.480   1.6869 1.191414 2.286491 
1 1 1    7    7   26 o  261.801   2.0501  685.391   7.6322  682.345   15.220  688.455   15.309  261.217   2.8972  262.384   2.9013 -1.166870 4.100149 
1 1 1    7    7   27 o  302.711   2.7319  916.783   11.734  926.301   22.528  906.436   24.489  304.352   3.6787  301.071   4.0398 3.281036 5.463817 
1 1 1    7    7   28 o  129.898   1.4800  168.816   2.7047  169.589   4.9512  167.885   5.9612  130.226   1.8873  129.571   2.2803 0.6555939 2.960043 
1 1 1    7    7   29 o  118.681   1.2377  140.646   2.0543  139.030   3.6837  142.684   4.6442  117.911   1.5519  119.450   1.9284 -1.539421 2.475300 
1 1 1    7    7   30 o   99.720   1.3865   98.140   1.8992   91.667   3.2084  107.530   4.6541   95.743   1.6611  103.697   2.2203 -7.954124 2.772937 
1 1 1    7    7   31 o   90.105   1.3633   80.852   1.6713   79.358   2.8123   83.042   4.1194   89.083   1.5647   91.127   2.2329 -2.044106 2.726565 
1 1 1    7    7   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   34 o  138.669   1.4350  192.293   2.8345  192.879   5.6345  191.701   5.7038  138.881   2.0139  138.456   2.0447 0.4248962 2.869951 
1 1 1    7    7   35 o   76.134   1.0565   57.964   1.1486   57.959   2.2776   57.969   2.3172   76.131   1.4814   76.137   1.5068 -0.6500244E-02 2.113051 
1 1 1    7    7   36 o   45.900   1.5395   21.074   1.0224   19.983   2.0300   22.181   2.0597   44.702   2.2157   47.097   2.1381 -2.394711 3.079071 
1 1 1    7    7   37 o   74.038   1.0745   54.826   1.1363   55.770   2.2577   53.869   2.2875   74.680   1.4966   73.396   1.5421 1.283981 2.148950 
1 1 1    7    7   38 o  109.886   1.1326  120.748   1.7719  120.671   3.4757  120.829   3.6144  109.850   1.5708  109.922   1.6319 -0.7209778E-01 2.265101 
1 1 1    7    7   39 o  118.852   1.1527  141.259   1.9508  141.703   3.8916  140.812   3.9114  119.039   1.6235  118.664   1.6368 0.3749237 2.305443 
1 1 1    7    7   40 o   84.182   1.2798   70.872   1.5398   69.574   3.0796   72.169   3.0796   83.411   1.8261   84.952   1.7936 -1.540970 2.559629 
1 1 1    7    7   41 o  111.486   1.2169  124.248   1.9323  122.166   3.7728  126.434   3.9610  110.529   1.6937  112.443   1.7477 -1.914124 2.433790 
1 1 1    7    7   42 o   19.456   2.0878   3.7943   0.6156   3.9709   1.1883   3.6045   1.2774   19.927   2.7867   18.985   3.1095 0.9415703 4.175539 
1 1 1    7    7   43 o   82.635   1.4480   68.281   1.7128   67.841   3.3767   68.733   3.4757   82.366   2.0249   82.905   2.0704 -0.5392456 2.895996 
1 1 1    7    7   44 o   0.0000   29.097   0.0000   0.0000  ?   ?   -4.1095   8.4666  ?   ?    0.0000   29.097      ?      ? 
1 1 1    7    7   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   46 o  122.363   1.1878  149.727   2.0696  148.774   4.1293  150.685   4.1491  121.973   1.6811  122.754   1.6785 -0.7809296 2.375643 
1 1 1    7    7   47 o   47.034   1.8872   22.112   1.2863   21.934   2.4459   22.310   2.7133   46.834   2.5423   47.234   2.7898 -0.4000282 3.774385 
1 1 1    7    7   48 o   15.682   4.8242   2.5066   1.2822   3.2579   2.5944   1.7725   2.5350   18.050   6.1419   13.314   7.4410 4.735989 9.648406 
1 1 1    7    7   49 o   51.380   1.3086   26.399   0.9680   26.202   1.9310   26.598   1.9409   51.188   1.8526   51.573   1.8485 -0.3854561 2.617132 
1 1 1    7    7   50 o   77.938   1.2108   60.735   1.3490   59.880   2.6637   61.613   2.7331   77.382   1.7024   78.494   1.7221 -1.111732 2.421520 
1 1 1    7    7   51 o   36.766   1.4311   13.473   0.7614   12.665   1.4259   14.398   1.6339   35.588   1.9500   37.945   2.0951 -2.356659 2.862177 
1 1 1    7    7   52 o   76.421   1.9529   57.842   2.0403   61.405   5.1096   55.473   3.3965   78.361   3.1952   74.480   2.2463 3.880844 3.905747 
1 1 1    7    7   53 o  113.379   1.6843  128.549   2.7188  128.533   5.7236  128.563   5.1790  113.372   2.4967  113.386   2.2612 -0.1309967E-01 3.368520 
1 1 1    7    7   54 o   94.319   1.6436   88.995   2.2176   90.666   4.3670   87.270   4.5056   95.219   2.2661   93.418   2.3812 1.800552 3.287155 
1 1 1    7    7   55 o   5.7596   14.335   0.5985   1.8501   1.3269   2.4459  -1.6636   7.5951   11.519   7.9045   0.0000   27.559 11.51921 28.67047 
1 1 1    7    7   56 o   23.266   3.9429   5.4001   1.4480   5.1393   2.7331   5.6939   3.0796   22.670   5.3877   23.862   5.7583 -1.191729 7.885751 
1 1 1    7    7   57 o   28.725   4.3419   8.3634   1.9169   10.912   3.9511   5.9612   3.7233   33.034   5.5192   24.416   6.7043 8.618330 8.683898 
1 1 1    7    7   58 o   58.992   2.2284   34.788   1.9073   35.322   3.9214   34.282   3.7134   59.432   3.2122   58.551   3.0896 0.8812714 4.456873 
1 1 1    7    7   59 o   37.562   3.7365   14.127   2.1209   14.745   4.1689   13.487   4.3174   38.399   5.0910   36.725   5.4707 1.674046 7.473011 
1 1 1    7    7   60 f   52.204   2.4346   27.231   1.8541   26.588   3.5748   27.925   3.8520   51.564   3.3571   52.844   3.5270 -1.280392 4.869288 
1 1 1    7    7   61 o   24.038   5.1437   5.7802   1.9932   5.7533   4.3571   5.8028   3.6738   23.986   7.8108   24.089   6.6951 -0.1029892 10.28746 
1 1 1    7    7   62 o   48.295   3.0573   23.283   2.1725   22.577   4.0897   24.083   4.6343   47.516   4.1245   49.074   4.5141 -1.558304 6.114657 
1 1 1    7    7   63 o   57.648   2.5899   33.232   2.1785   33.232   4.3670   33.232   4.3472   57.648   3.6708   57.648   3.6546 0.000000 5.179836 
1 1 1    7    8    0 o  382.223   3.5420  1460.94   27.202  1460.94   27.202  1460.94   27.202  382.223   3.5420  382.223   3.5420 -0.000000 0.000000 
1 1 1    7    8    1 o  157.849   1.1925  249.165   2.6761  247.917   5.3572  250.412   5.3473  157.454   1.6921  158.244   1.6806 -0.7904510 2.384911 
1 1 1    7    8    2 f  154.746   1.0739  239.456   2.3616  240.856   4.7532  238.074   4.6937  155.195   1.5239  154.296   1.5136 0.8990784 2.147817 
1 1 1    7    8    3 o   67.770   0.6007   45.927   0.5793   46.145   1.1586   45.709   1.1586   67.930   0.8475   67.609   0.8515 0.3214569 1.201344 
1 1 1    7    8    4 o  169.186   1.2243  286.301   2.9434  292.715   5.8622  279.832   5.9117  171.089   1.7047  167.282   1.7578 3.807373 2.448629 
1 1 1    7    8    5 o  116.176   0.8544  134.968   1.4110  135.168   2.8420  134.772   2.8024  116.262   1.2159  116.091   1.2008 0.1704712 1.708859 
1 1 1    7    8    6 o  149.677   1.1632  224.031   2.4754  224.171   4.9908  223.893   4.9116  149.723   1.6575  149.631   1.6323 0.9263611E-01 2.326335 
1 1 1    7    8    7 o  146.295   1.1615  213.639   2.4077  206.495   4.5452  221.685   5.1195  143.699   1.5729  148.891   1.7094 -5.191666 2.322946 
1 1 1    7    8    8 o  202.335   1.4693  409.393   4.2258  409.910   8.4864  408.880   8.4170  202.462   2.0851  202.208   2.0707 0.2545013 2.938565 
1 1 1    7    8    9 o  109.749   0.9832  120.395   1.5317  119.165   2.9311  121.740   3.2084  109.163   1.3344  110.336   1.4445 -1.172951 1.966480 
1 1 1    7    8   10 o  122.664   1.0737  150.426   1.8731  152.537   3.8322  148.407   3.6639  123.506   1.5418  121.823   1.4946 1.683174 2.147338 
1 1 1    7    8   11 o  129.227   1.1504  167.043   2.1122  168.430   4.0996  165.568   4.3571  129.781   1.5699  128.673   1.6821 1.107269 2.300887 
1 1 1    7    8   12 o   93.627   0.8102   87.656   1.0793   88.260   2.1785   87.062   2.1389   93.947   1.1524   93.307   1.1392 0.6398697 1.620432 
1 1 1    7    8   13 f  188.841   1.3962  356.603   3.7479  357.764   7.5456  355.457   7.4466  189.146   1.9842  188.536   1.9646 0.6109009 2.792303 
1 1 1    7    8   14 o   95.749   0.8160   91.683   1.1115   92.488   2.2181   90.874   2.2280   96.171   1.1464   95.328   1.1615 0.8428726 1.631992 
1 1 1    7    8   15 o   46.173   0.9192   21.259   0.6070   22.944   1.2873   19.755   1.1487   47.900   1.3254   44.447   1.2739 3.452831 1.838381 
1 1 1    7    8   16 o  136.665   1.0909  186.747   2.1162  187.512   4.3967  186.036   4.0798  136.935   1.5961  136.395   1.4875 0.5398102 2.181751 
1 1 1    7    8   17 o   52.737   0.7103   27.816   0.5347   28.440   1.0695   27.192   1.0695   53.329   0.9934   52.146   1.0156 1.182938 1.420669 
1 1 1    7    8   18 o  200.474   1.6382  401.852   4.6706  397.611   9.2191  406.207   9.4667  199.402   2.2985  201.546   2.3350 -2.143753 3.276445 
1 1 1    7    8   19 o  119.396   1.0606  142.498   1.8014  139.079   3.5253  146.070   3.6837  117.932   1.4853  120.860   1.5145 -2.927696 2.121230 
1 1 1    7    8   20 o  160.172   1.5591  256.562   3.5456  256.789   6.7930  256.314   7.4169  160.246   2.1057  160.098   2.2998 0.1483765 3.118232 
1 1 1    7    8   21 o   20.112   1.1478   4.0464   0.3383   4.0204   0.7130   4.0699   0.6437   20.051   1.7054   20.174   1.5367 -0.1230888 2.295625 
1 1 1    7    8   22 o   56.637   0.7321   32.074   0.5916   30.886   1.1685   33.292   1.1982   55.575   1.0415   57.699   1.0291 -2.124306 1.464192 
1 1 1    7    8   23 o   63.203   0.7990   39.944   0.7200   40.045   1.4755   39.847   1.4061   63.281   1.1552   63.125   1.1041 0.1566772 1.598026 
1 1 1    7    8   24 o   59.203   0.7940   35.047   0.6704   34.955   1.3071   35.144   1.3764   59.123   1.0953   59.282   1.1498 -0.1589012 1.587953 
1 1 1    7    8   25 o  224.628   1.6529  504.544   5.2773  501.240   10.437  507.924   10.675  223.884   2.3189  225.372   2.3560 -1.487808 3.305733 
1 1 1    7    8   26 o  249.725   1.8056  623.628   6.4093  624.673   12.824  622.584   12.814  249.935   2.5524  249.516   2.5546 0.4183350 3.611190 
1 1 1    7    8   27 o   65.312   1.1072   42.649   1.0346   44.442   2.0993   40.907   2.0399   66.665   1.5564   63.958   1.5753 2.706375 2.214460 
1 1 1    7    8   28 o  155.256   1.4840  241.049   3.2799  240.440   6.6148  241.648   6.5059  155.061   2.1185  155.450   2.0787 -0.3890686 2.967991 
1 1 1    7    8   29 o  134.778   1.5644  181.691   3.0052  184.838   5.9612  178.491   6.0603  135.955   2.1750  133.600   2.2491 2.354782 3.128741 
1 1 1    7    8   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8   32 o   61.342   1.0671   37.643   0.9337   37.916   1.7824   37.342   1.9607   61.576   1.4307   61.108   1.5837 0.4681435 2.134292 
1 1 1    7    8   33 o  104.463   1.4780  109.952   2.1668  117.581   4.0105  100.985   4.7135  108.435   1.8338  100.491   2.3185 7.943687 2.956030 
1 1 1    7    8   34 o   88.894   1.1555   79.007   1.4651   74.733   2.8816   83.428   2.9806   86.449   1.6509   91.339   1.6173 -4.890289 2.311092 
1 1 1    7    8   35 o   97.470   1.2772   94.515   1.7625   88.567   3.2282  101.668   3.8817   94.110   1.6998  100.830   1.9069 -6.720444 2.554462 
1 1 1    7    8   36 o  139.503   1.4390  194.600   2.8591  200.643   5.7731  188.671   5.6642  141.648   2.0234  137.357   2.0466 4.290939 2.877950 
1 1 1    7    8   37 o  104.004   1.2368  108.322   1.8094  109.808   3.3173  106.540   3.9808  104.789   1.5711  103.218   1.9106 1.570999 2.473624 
1 1 1    7    8   38 o   60.899   1.2562   36.986   1.0890   35.738   2.0102   38.461   2.3766   59.781   1.6583   62.017   1.8874 -2.235802 2.512376 
1 1 1    7    8   39 o   68.266   1.4152   46.588   1.3859   48.145   2.8222   45.086   2.7232   69.387   2.0047   67.146   1.9981 2.241112 2.830386 
1 1 1    7    8   40 o  154.323   1.3965  238.152   3.0672  236.826   6.1098  239.490   6.1593  153.891   1.9725  154.755   1.9774 -0.8630371 2.792962 
1 1 1    7    8   41 o   14.739   3.0469   2.1651   0.7230   2.0696   1.3368   2.2776   1.5745   14.386   4.0704   15.092   4.5350 -0.7054510 6.093824 
1 1 1    7    8   42 o   0.0000   10.519  -8.8488   0.8784 -10.8431   3.2183  -8.1002   1.2081   0.0000   17.940   0.0000   10.991 0.000000 21.03895 
1 1 1    7    8   43 o  135.027   4.0249  182.323   11.031  182.323   11.031  ?   ?   135.027   4.0249  ?   ?       ?      ? 
1 1 1    7    8   44 o  101.451   2.0888  102.936   3.0400  104.560   6.0603  101.302   6.0999  102.254   2.9216  100.649   2.9860 1.605637 4.177541 
1 1 1    7    8   45 o  126.451   1.4883  159.891   2.6834  163.063   5.4067  156.765   5.3275  127.696   2.0998  125.206   2.1097 2.490265 2.976560 
1 1 1    7    8   46 o   20.621   2.0497   4.2739   0.6361   4.7829   1.2576   3.7530   1.2873   21.870   2.7076   19.373   3.0780 2.497063 4.099399 
1 1 1    7    8   47 o   25.687   2.1880   6.8208   0.8105   8.6646   1.5547   4.8126   1.6933   29.436   2.5319   21.938   3.5691 7.498133 4.375929 
1 1 1    7    8   48 o   80.329   1.5421   64.521   1.7746   68.000   3.6045   61.147   3.4955   82.462   2.1573   78.197   2.2040 4.265228 3.084121 
1 1 1    7    8   49 o   68.499   1.2140   46.917   1.1905   47.324   2.4162   46.521   2.3469   68.792   1.7343   68.207   1.6992 0.5854797 2.428001 
1 1 1    7    8   50 o  101.831   1.1867  103.687   1.7228  104.668   3.4856  102.728   3.4064  102.308   1.6896  101.355   1.6667 0.9529877 2.373323 
1 1 1    7    8   51 o   82.704   1.2191   68.400   1.4408   68.010   2.8717   68.792   2.8915   82.468   1.7231   82.941   1.7252 -0.4729462 2.438291 
1 1 1    7    8   52 o   72.070   1.1789   51.910   1.2144   50.700   2.3568   53.196   2.5053   71.204   1.6361   72.935   1.6977 -1.731247 2.357803 
1 1 1    7    8   53 o  108.843   1.3173  118.405   2.0425  120.621   4.2283  116.334   3.9511  109.828   1.9084  107.858   1.8163 1.969688 2.634574 
1 1 1    7    8   54 o  163.450   1.5687  267.081   3.6438  269.306   7.5753  265.018   7.0208  164.105   2.2921  162.794   2.1423 1.311646 3.137326 
1 1 1    7    8   55 f   20.966   2.6247   4.3289   0.8358   3.5451   1.4854   5.3374   1.9112   18.828   3.6003   23.103   3.8203 -4.274475 5.249474 
1 1 1    7    8   56 o   22.680   2.6221   5.2516   0.8771   5.8919   1.5745   4.4462   1.9805   24.273   3.0514   21.086   4.2649 3.187334 5.244101 
1 1 1    7    8   57 o   56.090   1.3418   31.473   1.0817   32.153   2.1389   30.777   2.1884   56.704   1.8557   55.477   1.9385 1.226986 2.683546 
1 1 1    7    8   58 o   54.173   2.0685   27.321   1.4490   37.233   4.3670   22.399   2.1686   61.019   3.4792   47.328   2.2381 13.69105 4.136907 
1 1 1    7    8   59 o   21.470   2.7311   4.6113   0.8860   4.6244   1.5844   4.5947   2.0102   21.504   3.4130   21.435   4.2647 0.6918335E-01 5.462276 
1 1 1    7    8   60 o   38.668   1.8476   14.943   1.0358   14.824   1.9211   15.081   2.2478   38.502   2.4188   38.835   2.7936 -0.3329124 3.695264 
1 1 1    7    8   61 o   32.117   1.9438   10.333   0.9169   10.685   1.7626   9.9519   1.9112   32.687   2.5933   31.547   2.8962 1.140793 3.887549 
1 1 1    7    8   62 o   40.895   4.4894   16.722   2.7967   17.587   5.6840   15.883   5.5057   41.936   6.3032   39.854   6.3944 2.082413 8.978787 
1 1 1    7    9    0 o   19.551   1.2515   3.8223   0.5050   3.8223   0.5050   3.8223   0.5050   19.551   1.2515   19.551   1.2515 -0.000000 0.000000 
1 1 1    7    9    1 o  127.539   1.0575  162.661   1.9186  162.320   3.8322  163.003   3.8421  127.405   1.4952  127.673   1.4959 -0.2678680 2.115026 
1 1 1    7    9    2 o  227.738   1.5339  518.644   4.9636  521.500   9.9420  515.796   9.9123  228.364   2.1665  227.111   2.1719 1.252274 3.067705 
1 1 1    7    9    3 o  213.552   1.4480  456.045   4.3942  456.788   8.7933  455.303   8.7834  213.726   2.0473  213.378   2.0484 0.3477783 2.896096 
1 1 1    7    9    4 f   95.204   0.7650   90.681   1.0336   89.478   2.1389   91.805   2.0003   94.593   1.1239   95.815   1.0382 -1.222145 1.530049 
1 1 1    7    9    5 o   71.109   0.6652   50.562   0.6733   51.186   1.3566   49.948   1.3368   71.544   0.9419   70.674   0.9395 0.8703613 1.330376 
1 1 1    7    9    6 o   63.687   0.5897   40.518   0.5340   42.115   1.1091   39.035   1.0299   64.896   0.8489   62.478   0.8188 2.417789 1.179467 
1 1 1    7    9    7 o   34.233   0.7905   11.723   0.3883   11.616   0.8021   11.823   0.7526   34.082   1.1571   34.385   1.0775 -0.3037224 1.581064 
1 1 1    7    9    8 o  120.475   0.9422  145.125   1.6137  146.387   3.2777  143.902   3.1787  120.991   1.3470  119.959   1.3177 1.031548 1.884334 
1 1 1    7    9    9 f  154.511   1.1810  238.738   2.5944  236.677   5.1790  240.807   5.1988  153.843   1.6741  155.180   1.6661 -1.336243 2.361899 
1 1 1    7    9   10 f  209.278   1.5744  437.894   4.6732  436.072   8.9716  439.875   9.7539  208.823   2.1372  209.732   2.3126 -0.9084778 3.148897 
1 1 1    7    9   11 o  115.601   0.9755  133.582   1.5953  134.524   3.4064  132.752   3.0004  115.985   1.4593  115.218   1.2948 0.7666550 1.950910 
1 1 1    7    9   12 o   50.795   0.7262   25.686   0.5239   27.707   1.1388   23.964   0.9704   52.637   1.0708   48.953   0.9814 3.684517 1.452492 
1 1 1    7    9   13 o   67.236   0.6980   45.151   0.6666   43.996   1.2675   46.432   1.4061   66.330   0.9487   68.141   1.0241 -1.811539 1.395973 
1 1 1    7    9   14 o  102.962   0.9896  106.154   1.4479  100.896   2.9410  111.254   2.8519  100.447   1.4534  105.477   1.3434 -5.029984 1.979169 
1 1 1    7    9   15 o   29.889   0.8836   8.9147   0.3796   9.2786   0.8120   8.5953   0.7130   30.461   1.3049   29.318   1.1917 1.142996 1.767198 
1 1 1    7    9   16 o   37.193   0.9913   14.044   0.5131   15.369   0.9209   12.378   1.1586   39.203   1.1575   35.182   1.6097 4.020329 1.982656 
1 1 1    7    9   17 o  223.713   1.7183  500.419   5.4504  501.794   11.408  499.160   10.437  224.008   2.5319  223.419   2.3237 0.5887146 3.436604 
1 1 1    7    9   18 o  150.761   1.2651  227.261   2.7129  222.883   5.3671  231.736   5.4859  149.293   1.7868  152.229   1.7913 -2.936020 2.530134 
1 1 1    7    9   19 o  160.566   1.4597  258.600   3.3173  272.811   6.3871  243.243   6.9020  165.170   1.9223  155.962   2.1972 9.207596 2.919420 
1 1 1    7    9   20 o   46.354   0.8575   21.488   0.5694   21.102   1.1388   21.874   1.1388   45.937   1.2232   46.770   1.2020 -0.8331490 1.714933 
1 1 1    7    9   21 o  109.115   1.0758  119.041   1.6691  118.453   3.2282  119.671   3.4559  108.836   1.4731  109.394   1.5683 -0.5581284 2.151665 
1 1 1    7    9   22 o  160.504   1.5796  257.497   3.5963  255.333   6.8228  259.908   7.6050  159.792   2.1208  161.217   2.3416 -1.425171 3.159292 
1 1 1    7    9   23 o  109.931   1.0015  120.850   1.5671  120.393   3.1391  121.304   3.1292  109.724   1.4212  110.138   1.4115 -0.4143600 2.003066 
1 1 1    7    9   24 o   26.459   1.1552   7.0010   0.4456   7.0703   0.8912   6.9317   0.8912   26.590   1.6261   26.328   1.6414 0.2619762 2.310481 
1 1 1    7    9   25 o   33.966   1.1561   11.452   0.5551   12.200   1.2972   10.893   0.9704   34.928   1.8101   33.004   1.4388 1.924152 2.312263 
1 1 1    7    9   26 o   60.358   1.2325   36.432   1.0665   36.471   2.0894   36.391   2.1785   60.391   1.7058   60.325   1.7794 0.6562424E-01 2.464974 
1 1 1    7    9   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   29 o  135.225   1.8582  182.858   5.0601  182.858   5.0601  ?   ?   135.225   1.8582  ?   ?       ?      ? 
1 1 1    7    9   30 o   81.847   0.9125   66.988   1.0645   66.623   2.1191   67.356   2.1389   81.623   1.2879   82.071   1.2929 -0.4476471 1.824945 
1 1 1    7    9   31 o   83.129   0.9693   69.106   1.1483   68.980   2.3370   69.228   2.2577   83.054   1.3952   83.203   1.3459 -0.1488953 1.938532 
1 1 1    7    9   32 o  143.650   1.1993  206.329   2.4504  208.654   4.9710  204.069   4.8324  144.449   1.7106  142.853   1.6815 1.595825 2.398626 
1 1 1    7    9   33 o  193.485   1.4910  374.349   4.1017  376.153   8.2784  372.578   8.1299  193.947   2.1226  193.023   2.0946 0.9237976 2.982045 
1 1 1    7    9   34 o  153.357   1.2473  235.175   2.7205  236.608   5.4859  233.766   5.3968  153.821   1.7730  152.894   1.7548 0.9265900 2.494578 
1 1 1    7    9   35 o  194.722   1.4968  379.167   4.1441  378.955   8.2586  379.381   8.3180  194.668   2.1098  194.777   2.1237 -0.1093292 2.993527 
1 1 1    7    9   36 o   90.606   1.3706   82.091   1.7748   81.606   3.5154   82.586   3.5847   90.336   1.9252   90.877   1.9513 -0.5409851 2.741174 
1 1 1    7    9   37 o   94.010   1.1768   88.399   1.5749   88.943   3.0400   87.815   3.2678   94.310   1.5982   93.709   1.7277 0.6004028 2.353505 
1 1 1    7    9   38 o  155.347   1.4878  241.202   3.2779  238.945   6.2187  243.718   6.9317  154.579   1.9986  156.115   2.2045 -1.536240 2.975592 
1 1 1    7    9   39 o   72.368   1.4902   53.882   1.4678   61.850   2.6142   43.680   3.3470   78.645   1.6448   66.090   2.4854 12.55456 2.980401 
1 1 1    7    9   40 o   37.011   1.9246   13.613   1.0171   13.081   1.7725   14.329   2.3865   36.168   2.3726   37.853   3.0309 -1.685604 3.849125 
1 1 1    7    9   41 o  129.832   4.4681  168.577   6.7834  168.598   9.8628  168.529   21.726  129.845   3.7439  129.819   8.1142 0.2670288E-01 8.936275 
1 1 1    7    9   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   43 o   73.238   1.5376   53.731   1.6080   55.325   3.0697   51.978   3.3767   74.381   2.0357   72.096   2.3050 2.285019 3.075220 
1 1 1    7    9   44 o   85.783   1.3026   73.356   1.5785   76.159   3.5055   71.060   2.8717   87.269   1.9858   84.297   1.6865 2.972458 2.605300 
1 1 1    7    9   45 o   76.687   1.1499   58.817   1.2598   59.256   2.4855   58.365   2.5548   76.978   1.5978   76.397   1.6542 0.5810699 2.299861 
1 1 1    7    9   46 o   84.639   1.1681   71.652   1.4102   71.109   2.8915   72.169   2.7529   84.326   1.6974   84.952   1.6051 -0.6259308 2.336113 
1 1 1    7    9   47 o  152.638   1.5858  232.203   3.4042  241.312   7.5951  224.804   6.1692  155.342   2.4257  149.935   2.0434 5.407318 3.171662 
1 1 1    7    9   48 o  104.598   1.2596  109.410   1.8788  109.055   3.7926  109.758   3.7233  104.429   1.8004  104.766   1.7622 -0.3360825 2.519218 
1 1 1    7    9   49 o   44.883   1.5530   20.130   1.0092   19.429   1.9607   20.874   2.0795   44.078   2.1707   45.688   2.2217 -1.610573 3.106099 
1 1 1    7    9   50 o   63.758   1.5405   39.738   1.3674   47.086   3.3569   34.688   2.3073   68.619   2.4039   58.897   1.9272 9.722572 3.081078 
1 1 1    7    9   51 o  101.931   1.2532  103.888   1.8214  104.579   3.7134  103.223   3.5748  102.264   1.7998  101.599   1.7443 0.6654587 2.506326 
1 1 1    7    9   52 o   58.037   1.4349   33.682   1.1979   33.599   2.3568   33.767   2.4360   57.965   1.9985   58.110   2.0595 -0.1450310 2.869784 
1 1 1    7    9   53 o  131.648   1.3623  173.317   2.5547  174.144   5.0799  172.480   5.1393  131.964   1.9109  131.332   1.9423 0.6318359 2.724700 
1 1 1    7    9   54 o   48.638   2.0659   23.656   1.4616   23.617   2.8321   23.696   3.0202   48.598   2.8313   48.679   3.0092 -0.8143997E-01 4.131787 
1 1 1    7    9   55 o   45.909   1.4879   21.067   0.9860   20.835   1.8914   21.320   2.0597   45.645   2.0268   46.173   2.1790 -0.5284576 2.975892 
1 1 1    7    9   56 o   48.544   1.5482   23.606   1.0749   24.043   1.9904   23.092   2.3370   49.034   1.9893   48.055   2.3730 0.9791451 3.096483 
1 1 1    7    9   57 o   64.909   1.4647   42.033   1.3625   39.659   2.5845   44.680   2.8816   62.975   2.0196   66.843   2.1218 -3.867348 2.929341 
1 1 1    7    9   58 o   49.471   1.3475   24.476   0.9604   23.290   1.9013   25.687   1.9409   48.260   1.9312   50.682   1.8799 -2.421997 2.695062 
1 1 1    7    9   59 o   40.332   1.4986   16.239   0.8716   15.854   1.6240   16.686   1.8815   39.817   1.9896   40.848   2.2415 -1.031181 2.997153 
1 1 1    7    9   60 o   5.4406   12.819   0.4286   2.4558   0.0594   5.6444   0.7130   4.3472   2.4375   21.445   8.4438   14.051 -6.006266 25.63828 
1 1 1    7    9   61 o   41.716   3.5005   17.432   2.1834   16.210   4.3967   18.636   4.3373   40.262   5.1329   43.170   4.7610 -2.907875 7.000944 
1 1 1    7   10    0 o   96.500   1.3907   93.122   2.7034   93.122   2.7034   93.122   2.7034   96.500   1.3907   96.500   1.3907 -0.000000 0.000000 
1 1 1    7   10    1 o  172.206   1.2752  296.547   3.1217  296.537   6.2484  296.557   6.2385  172.203   1.8048  172.208   1.8019 -0.5752563E-02 2.550327 
1 1 1    7   10    2 o  161.598   1.1951  261.136   2.7453  260.453   5.4463  261.829   5.5354  161.386   1.6786  161.811   1.7015 -0.4258881 2.390181 
1 1 1    7   10    3 o  102.670   0.8526  105.412   1.2452  105.966   2.4855  104.857   2.4954  102.940   1.2003  102.399   1.2113 0.5401154 1.705253 
1 1 1    7   10    4 o  102.496   0.8239  105.050   1.1998  105.223   2.4657  104.886   2.3370  102.578   1.1949  102.414   1.1347 0.1642456 1.647798 
1 1 1    7   10    5 o   23.614   0.7897   5.5774   0.2698   5.2978   0.5347   5.8622   0.5446   23.017   1.1337   24.212   1.0997 -1.195108 1.579449 
1 1 1    7   10    6 o   77.889   0.7304   60.659   0.8086   60.424   1.5646   60.910   1.6735   77.733   0.9999   78.045   1.0649 -0.3114853 1.460776 
1 1 1    7   10    7 o   95.717   0.8182   91.412   1.1091   88.062   2.0795   95.241   2.3766   93.841   1.1015   97.592   1.2101 -3.750259 1.636375 
1 1 1    7   10    8 o  120.059   1.1782  143.917   2.0035  140.505   3.7530  147.823   4.2976  118.535   1.5726  121.582   1.7547 -3.047623 2.356322 
1 1 1    7   10    9 o   94.077   0.9240   88.476   1.2368   89.637   2.5449   87.379   2.4063   94.677   1.3346   93.477   1.2784 1.199951 1.848072 
1 1 1    7   10   10 o  166.637   1.3558  277.670   3.2131  278.555   6.4861  276.802   6.3672  166.900   1.9319  166.374   1.9027 0.5259094 2.711540 
1 1 1    7   10   11 o  103.286   1.0951  105.928   1.5914  114.898   3.5847   98.767   2.8618  107.190   1.6593   99.381   1.4295 7.808922 2.190135 
1 1 1    7   10   12 o  212.374   1.6779  451.001   5.0673  444.400   10.061  457.699   10.209  210.808   2.3729  213.939   2.3729 -3.131042 3.355782 
1 1 1    7   10   13 o   27.441   0.8615   7.5324   0.3416   7.4169   0.6932   7.6447   0.6734   27.234   1.2442   27.649   1.1920 -0.4149837 1.723050 
1 1 1    7   10   14 o   80.321   0.8050   64.490   0.9203   65.584   1.8914   63.455   1.7923   80.984   1.1594   79.658   1.1172 1.325317 1.610091 
1 1 1    7   10   15 o   98.077   0.9151   96.203   1.2774   94.608   2.5647   97.786   2.5449   97.266   1.3096   98.887   1.2785 -1.620499 1.830196 
1 1 1    7   10   16 f   81.171   1.0071   65.897   1.1660   64.069   2.3271   67.732   2.3370   80.043   1.4407   82.300   1.4078 -2.256889 2.014274 
1 1 1    7   10   17 o   63.503   0.8367   40.307   0.7549   40.669   1.6042   39.986   1.4259   63.772   1.2456   63.234   1.1176 0.5379753 1.673492 
1 1 1    7   10   18 o   29.641   0.8870   8.8034   0.3786   8.2784   0.7724   9.3083   0.7427   28.772   1.3123   30.509   1.1938 -1.737215 1.774057 
1 1 1    7   10   19 o   14.338   1.7106   2.0680   0.3730   1.8815   0.7823   2.2379   0.7130   13.717   2.6044   14.960   2.2185 -1.243137 3.421164 
1 1 1    7   10   20 o   12.090   2.2484   1.4862   0.4282   1.1487   0.8714   1.8121   0.8417   10.718   3.4953   13.462   2.8290 -2.743931 4.496772 
1 1 1    7   10   21 o  140.689   1.2022  197.932   2.4061  197.602   4.7730  198.266   4.8522  140.571   1.6876  140.807   1.7126 -0.2357941 2.404332 
1 1 1    7   10   22 o   24.221   1.3823   5.8592   0.4920   6.2385   1.0199   5.5057   0.9506   24.977   1.9645   23.464   1.9451 1.512712 2.764533 
1 1 1    7   10   23 o   82.718   1.6866   68.280   1.9900   66.207   3.7134   70.673   4.2877   81.368   2.2507   84.068   2.5126 -2.699539 3.373289 
1 1 1    7   10   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   26 o  128.341   1.1737  164.694   2.1431  165.935   4.3670  163.499   4.2085  128.816   1.6840  127.867   1.6352 0.9490280 2.347317 
1 1 1    7   10   27 o   65.226   1.1514   42.689   1.0650   44.472   2.0003   40.659   2.2776   66.687   1.4833   63.765   1.7616 2.922478 2.302868 
1 1 1    7   10   28 o  133.120   1.1307  177.203   2.1413  178.946   4.3075  175.480   4.2580  133.771   1.6005  132.469   1.5975 1.301773 2.261343 
1 1 1    7   10   29 o  132.845   1.3285  176.087   2.4930  171.341   4.6046  181.689   5.4364  130.897   1.7472  134.792   2.0017 -3.894775 2.657000 
1 1 1    7   10   30 o  198.883   1.5041  395.513   4.2523  398.344   8.6250  392.759   8.3873  199.586   2.1492  198.182   2.1049 1.404068 3.008231 
1 1 1    7   10   31 o   56.584   0.9878   32.032   0.7992   31.460   1.6339   32.579   1.5646   56.089   1.4381   57.078   1.3545 -0.9887772 1.975533 
1 1 1    7   10   32 o   82.773   0.9316   68.509   1.0990   68.970   2.2280   68.059   2.1686   83.048   1.3307   82.498   1.3040 0.5503082 1.863177 
1 1 1    7   10   33 o   47.377   0.8722   22.455   0.5916   22.934   1.1685   21.964   1.1982   47.889   1.2048   46.865   1.2614 1.024155 1.744315 
1 1 1    7   10   34 o   17.905   1.8942   3.2240   0.5123   2.8222   1.0398   3.6144   1.0100   16.799   2.8525   19.012   2.4930 -2.212156 3.788312 
1 1 1    7   10   35 o   36.912   1.1123   13.646   0.5917   12.467   1.1784   14.834   1.1883   35.309   1.6310   38.515   1.5129 -3.205856 2.224671 
1 1 1    7   10   36 o   45.069   1.0453   20.130   0.6712   17.814   1.2180   22.974   1.4953   42.207   1.4190   47.931   1.5352 -5.723621 2.090588 
1 1 1    7   10   37 o   34.250   1.2796   11.723   0.6358   12.150   1.3071   11.318   1.2378   34.857   1.8271   33.643   1.7919 1.214306 2.559120 
1 1 1    7   10   38 o  141.189   1.7575  199.340   3.5400  198.127   7.0505  200.563   7.1099  140.758   2.4826  141.620   2.4883 -0.8626709 3.514986 
1 1 1    7   10   39 o  130.693   6.6103  170.807   17.715  170.807   17.715  ?   ?   130.693   6.6103  ?   ?       ?      ? 
1 1 1    7   10   40 o   0.0000   8.5747  -3.3319   0.7226  -4.1491   1.2774  -2.2677   1.6636   0.0000   11.302   0.0000   12.898 0.000000 17.14939 
1 1 1    7   10   41 o   59.731   0.9907   35.678   0.8467   35.589   1.6933   35.767   1.6933   59.657   1.4027   59.806   1.3993 -0.1492043 1.981331 
1 1 1    7   10   42 o   59.371   1.0455   35.247   0.8887   35.926   1.7923   34.579   1.7626   59.938   1.4770   58.804   1.4801 1.134155 2.090956 
1 1 1    7   10   43 o   58.263   1.0180   33.944   0.8491   33.787   1.6834   34.104   1.7131   58.127   1.4305   58.399   1.4488 -0.2719383 2.035963 
1 1 1    7   10   44 o   46.854   0.9874   21.949   0.6631   23.746   1.3566   20.231   1.2972   48.730   1.3727   44.978   1.4196 3.751377 1.974730 
1 1 1    7   10   45 o   81.158   1.3388   65.849   1.5390   65.663   2.8420   66.069   3.3569   81.033   1.7350   81.283   2.0394 -0.2501297 2.677574 
1 1 1    7   10   46 o   30.741   1.6273   9.4607   0.7319   9.7143   1.4160   9.1894   1.5151   31.168   2.1944   30.314   2.4037 0.8536301 3.254684 
1 1 1    7   10   47 o   57.918   1.5146   33.888   1.2449   29.371   2.6142   37.996   2.3766   54.195   2.3605   61.641   1.8985 -7.445923 3.029248 
1 1 1    7   10   48 o  134.891   1.4172  181.965   2.7227  181.273   5.5156  182.640   5.3770  134.638   2.0330  135.144   1.9749 -0.5065308 2.834312 
1 1 1    7   10   49 o   44.026   1.3826   19.402   0.8785   20.062   1.7230   18.716   1.7923   44.791   1.8838   43.261   2.0242 1.529461 2.765119 
1 1 1    7   10   50 o   36.990   1.7851   13.667   0.9629   13.329   1.8319   14.042   2.0300   36.508   2.4282   37.472   2.6173 -0.9637299 3.570179 
1 1 1    7   10   51 o   31.289   1.9527   9.6810   0.8933   8.1200   1.6141   11.616   2.0003   28.496   2.7039   34.082   2.8181 -5.585987 3.905442 
1 1 1    7   10   52 o   54.433   1.2568   29.601   0.9801   29.034   1.8617   30.232   2.0696   53.883   1.7007   54.984   1.8509 -1.100601 2.513548 
1 1 1    7   10   53 o   44.112   1.6372   19.527   1.0373   20.330   1.9409   18.607   2.2280   45.088   2.1032   43.135   2.5096 1.953011 3.274410 
1 1 1    7   10   54 o   19.315   2.8794   3.7096   0.8638   3.0697   1.6042   4.4561   1.8716   17.521   4.0986   21.109   4.0454 -3.588745 5.758770 
1 1 1    7   10   55 o   50.586   1.3087   25.563   0.9508   24.994   1.8121   26.192   2.0003   49.994   1.7807   51.178   1.9183 -1.184315 2.617363 
1 1 1    7   10   56 o   31.087   1.7927   9.7576   0.7937   10.318   1.4061   9.0310   1.8220   32.122   2.1189   30.052   2.8923 2.070511 3.585411 
1 1 1    7   10   57 o   70.265   1.4217   49.253   1.4281   46.927   2.6935   51.879   3.0400   68.504   1.9385   72.027   2.0803 -3.523224 2.843490 
1 1 1    7   10   58 o   29.034   3.7813   8.4227   1.6935   8.1794   3.2678   8.6844   3.5154   28.600   5.2341   29.469   5.4588 -0.8696938 7.562687 
1 1 1    7   10   59 o   39.284   3.1097   15.443   1.8108   15.576   3.3866   15.289   3.8916   39.467   4.0796   39.102   4.6945 0.3655014 6.219454 
1 1 1    7   11    0 o  186.497   1.8177  347.812   6.8129  347.812   6.8129  347.812   6.8129  186.497   1.8177  186.497   1.8177 -0.000000 0.000000 
1 1 1    7   11    1 o   47.159   0.7964   22.249   0.5372   21.498   1.0794   22.993   1.0695   46.366   1.1497   47.951   1.1025 -1.585350 1.592881 
1 1 1    7   11    2 f  209.505   1.5287  438.920   4.5526  441.132   9.1201  436.716   9.0904  210.031   2.1600  208.977   2.1638 1.054016 3.057385 
1 1 1    7   11    3 o  104.300   0.9422  108.752   1.3982  111.125   2.8519  106.471   2.7430  105.416   1.3441  103.185   1.3207 2.231125 1.884386 
1 1 1    7   11    4 o   24.092   0.9343   5.8078   0.3268   5.5156   0.6536   6.0999   0.6536   23.485   1.3525   24.698   1.2894 -1.212538 1.868648 
1 1 1    7   11    5 o  122.088   1.0223  148.990   1.7725  150.932   3.6837  147.189   3.4163  122.855   1.4902  121.322   1.3999 1.532951 2.044578 
1 1 1    7   11    6 o   23.829   1.0272   5.6810   0.3564   5.5354   0.7229   5.8226   0.7031   23.528   1.4891   24.130   1.4153 -0.6025677 2.054409 
1 1 1    7   11    7 o  137.500   1.0459  189.059   2.0448  190.582   4.1095  187.551   4.0699  138.051   1.4805  136.949   1.4779 1.101852 2.091899 
1 1 1    7   11    8 o   95.060   0.8765   90.365   1.1856   90.320   2.4063   90.409   2.3370   95.037   1.2577   95.084   1.2211 -0.4688263E-01 1.752907 
1 1 1    7   11    9 o   65.937   0.8850   43.482   0.8294   43.382   1.7527   43.571   1.5745   65.865   1.3174   66.008   1.1821 -0.1426697 1.769947 
1 1 1    7   11   10 o   99.639   1.0965   99.280   1.5571  100.192   3.1193   98.370   3.1094  100.096   1.5462   99.182   1.5553 0.9143143 2.193097 
1 1 1    7   11   11 o   55.983   0.7226   31.346   0.5760   31.212   1.1982   31.470   1.1091   55.868   1.0622   56.098   0.9800 -0.2299423 1.445221 
1 1 1    7   11   12 o   98.822   1.2254   96.581   1.6863  106.164   3.9709   89.508   2.9311  103.036   1.9092   94.609   1.5366 8.427177 2.450784 
1 1 1    7   11   13 o   97.693   1.5049   95.430   2.1013   96.063   4.2679   94.816   4.1392   98.012   2.1536   97.373   2.1027 0.6385880 3.009890 
1 1 1    7   11   14 o   85.456   0.9712   73.240   1.1604   71.149   2.5944   74.932   2.0993   84.350   1.5241   86.563   1.2042 -2.213249 1.942449 
1 1 1    7   11   15 o  121.624   1.0800  147.990   1.8628  146.536   3.9015  149.318   3.5649  121.052   1.6009  122.196   1.4501 -1.143929 2.160016 
1 1 1    7   11   16 o   25.466   1.2754   6.5136   0.4713   6.0999   1.0001   6.8822   0.8912   24.698   1.9479   26.234   1.6469 -1.535955 2.550830 
1 1 1    7   11   17 o   59.995   1.1368   36.017   0.9715   42.293   2.0201   30.202   1.8716   65.033   1.5350   54.957   1.6772 10.07655 2.273571 
1 1 1    7   11   18 o   46.467   1.4640   23.107   0.8784   15.745   2.1092   28.360   1.5052   39.680   2.5743   53.255   1.3949 -13.57481 2.927924 
1 1 1    7   11   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11   22 o   47.805   1.1239   22.842   0.7716   23.261   1.5943   22.449   1.4953   48.229   1.6254   47.380   1.5525 0.8492851 2.247731 
1 1 1    7   11   23 o  164.015   1.4304  269.028   3.3278  269.435   6.3672  268.583   6.9713  164.145   1.9282  163.885   2.1133 0.2596130 2.860738 
1 1 1    7   11   24 o   67.633   0.9585   45.743   0.9258   46.908   1.8617   44.591   1.8418   68.489   1.3459   66.776   1.3652 1.713051 1.917034 
1 1 1    7   11   25 o  183.286   1.5978  335.765   4.1531  332.354   7.9021  339.543   8.7537  182.306   2.1545  184.267   2.3602 -1.961182 3.195688 
1 1 1    7   11   26 o   46.076   1.0330   21.238   0.6827   20.973   1.4061   21.488   1.3269   45.797   1.5103   46.355   1.4098 -0.5587769 2.066052 
1 1 1    7   11   27 o   52.510   0.9323   27.571   0.7004   29.410   1.4259   25.796   1.3764   54.231   1.2991   50.790   1.3374 3.441586 1.864527 
1 1 1    7   11   28 o   95.263   0.9452   90.750   1.2823   90.904   2.5746   90.597   2.5548   95.344   1.3408   95.183   1.3327 0.1611176 1.890450 
1 1 1    7   11   29 o   88.520   1.0417   78.289   1.3116   76.694   2.5053   80.041   2.7529   87.575   1.4189   89.466   1.5255 -1.890533 2.083356 
1 1 1    7   11   30 o  233.371   1.9978  543.514   6.5891  560.922   14.259  528.561   12.249  236.838   2.9915  229.904   2.6487 6.933380 3.995600 
1 1 1    7   11   31 o  173.150   1.4922  299.733   3.6749  304.776   7.4961  294.884   7.2090  174.578   2.1339  171.722   2.0863 2.856628 2.984339 
1 1 1    7   11   32 o  160.981   1.6030  258.384   3.6513  270.672   7.9219  247.877   6.7732  164.521   2.3902  157.441   2.1365 7.080124 3.205917 
1 1 1    7   11   33 o   84.801   1.2684   71.884   1.5367   73.921   3.1391   69.931   3.0103   85.978   1.8065   83.625   1.7809 2.352959 2.536793 
1 1 1    7   11   34 o   23.934   1.6201   5.7302   0.5742   5.8226   1.1289   5.6345   1.1685   24.130   2.2356   23.737   2.3454 0.3930569 3.240199 
1 1 1    7   11   35 o   0.0000   6.3133  -2.9087   0.3984  -3.5550   0.7823  -2.2379   0.8120   0.0000   8.8447   0.0000   9.0111 0.000000 12.62651 
1 1 1    7   11   36 o  111.434   4.2687  124.738   6.8549  115.541   14.378  133.118   13.101  107.490   6.4921  115.377   5.5442 -7.886665 8.537346 
1 1 1    7   11   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11   38 o   0.0000   6.8221  -5.7855   0.4519  -7.1495   0.7724  -3.8619   1.0893   0.0000   8.7886   0.0000   10.437 0.000000 13.64424 
1 1 1    7   11   39 o   70.051   0.9359   49.072   0.9355   49.017   1.9013   49.126   1.8418   70.012   1.3449   70.090   1.3018 -0.7775116E-01 1.871763 
1 1 1    7   11   40 o  112.506   1.1017  126.574   1.7650  127.107   3.5550  126.048   3.5055  112.742   1.5657  112.271   1.5505 0.4708862 2.203494 
1 1 1    7   11   41 o   46.632   1.0166   21.744   0.6807   21.567   1.3467   21.924   1.3764   46.441   1.4280   46.823   1.4475 -0.3822365 2.033291 
1 1 1    7   11   42 o   66.548   0.9325   44.289   0.8863   44.937   1.7725   43.640   1.7725   67.035   1.3093   66.061   1.3282 0.9746475 1.865075 
1 1 1    7   11   43 o   38.250   1.1349   14.633   0.6255   14.576   1.2972   14.685   1.2081   38.179   1.6627   38.321   1.5451 -0.1423912 2.269761 
1 1 1    7   11   44 o   43.151   1.1392   18.606   0.7075   19.904   1.4557   17.379   1.3764   44.614   1.6026   41.688   1.6194 2.925919 2.278359 
1 1 1    7   11   45 o  114.234   1.1276  130.493   1.8344  130.712   3.6837  130.276   3.6540  114.329   1.5998  114.138   1.5896 0.1907043 2.255273 
1 1 1    7   11   46 o   87.562   1.0864   76.691   1.3566   78.318   2.6935   75.040   2.7331   88.498   1.5089   86.626   1.5634 1.871651 2.172791 
1 1 1    7   11   47 o   56.236   1.0482   31.565   0.8403   30.628   1.5745   32.638   1.8022   55.343   1.4047   57.130   1.5561 -1.787270 2.096325 
1 1 1    7   11   48 o   50.778   1.0675   25.796   0.7768   26.192   1.5151   25.380   1.5943   51.178   1.4594   50.378   1.5582 0.7995529 2.134910 
1 1 1    7   11   49 o   15.146   2.7903   2.4354   0.6373   1.4458   1.3368   3.3371   1.2180   12.024   4.6571   18.268   3.0749 -6.243820 5.580676 
1 1 1    7   11   50 o   2.5370   5.2697  -0.0091   0.4230   0.2575   1.0199  -0.1980   0.7229   5.0741   6.2282   0.0000   8.5022 5.074076 10.53934 
1 1 1    7   11   51 o   36.140   1.1146   13.063   0.5813   13.012   1.1982   13.111   1.1289   36.072   1.6243   36.209   1.5267 -0.1370010 2.229110 
1 1 1    7   11   52 o   97.835   1.1217   95.718   1.5646   96.063   3.1193   95.370   3.1391   98.012   1.5786   97.658   1.5942 0.3542557 2.243479 
1 1 1    7   11   53 o   10.292   3.0683   1.0614   0.5385   1.0992   1.0299   1.0199   1.1289   10.484   4.1070   10.099   4.5596 0.3848705 6.136597 
1 1 1    7   11   54 o   61.751   1.0366   38.127   0.9159   37.500   1.8121   38.768   1.8518   61.238   1.4621   62.264   1.4697 -1.026310 2.073113 
1 1 1    7   11   55 o   35.704   1.9003   12.705   0.9881   12.170   1.8220   13.339   2.1587   34.886   2.5204   36.522   2.8446 -1.636360 3.800551 
1 1 1    7   11   56 f   23.160   2.1833   5.3137   0.7553   4.2679   1.3764   6.5851   1.6735   20.659   3.0989   25.661   3.0763 -5.002464 4.366584 
1 1 1    7   11   57 o   51.438   2.9785   26.460   2.2553   26.776   4.5056   26.142   4.5155   51.746   4.1844   51.130   4.2399 0.6160393 5.957045 
1 1 1    7   11   58 o   29.354   4.6673   8.6212   2.1537   8.0804   4.2778   9.1696   4.3373   28.426   6.7283   30.281   6.4703 -1.855413 9.334581 
1 1 1    7   12    0 o   13.753   2.3238   1.8914   0.6932   1.8914   0.6932   1.8914   0.6932   13.753   2.3238   13.753   2.3238 -0.000000 0.000000 
1 1 1    7   12    1 o   83.250   0.8269   69.307   0.9803   69.762   1.9607   68.851   1.9607   83.524   1.1656   82.977   1.1732 0.5471573 1.653759 
1 1 1    7   12    2 o   77.299   0.7736   59.751   0.8516   59.771   1.6933   59.731   1.7131   77.312   1.0875   77.286   1.1005 0.2561951E-01 1.547130 
1 1 1    7   12    3 o   82.949   0.8964   68.802   1.0595   69.277   2.1389   68.336   2.0993   83.233   1.2751   82.666   1.2602 0.5670547 1.792747 
1 1 1    7   12    4 o   85.921   0.8980   73.824   1.0991   74.684   2.2082   72.971   2.1884   86.420   1.2683   85.423   1.2715 0.9969101 1.795904 
1 1 1    7   12    5 o   50.158   0.6946   25.144   0.4973   24.231   0.9704   26.103   1.0199   49.225   0.9760   51.091   0.9886 -1.865658 1.389239 
1 1 1    7   12    6 o  129.315   1.0298  167.215   1.8937  168.470   3.8223  165.984   3.7530  129.796   1.4642  128.835   1.4484 0.9610138 2.059521 
1 1 1    7   12    7 o  133.908   1.1832  179.365   2.2503  177.887   4.6541  180.749   4.3571  133.374   1.7335  134.443   1.6108 -1.068573 2.366343 
1 1 1    7   12    8 o   67.172   0.8867   45.167   0.8490   46.997   1.6735   43.283   1.7230   68.554   1.2099   65.790   1.2967 2.764091 1.773494 
1 1 1    7   12    9 o   94.296   0.8779   88.905   1.1781   88.102   2.3172   89.736   2.3964   93.863   1.2263   94.729   1.2565 -0.8663712 1.755775 
1 1 1    7   12   10 o   65.540   0.6919   42.951   0.6460   43.412   1.3071   42.501   1.2774   65.888   0.9846   65.193   0.9725 0.6950073 1.383857 
1 1 1    7   12   11 o   70.255   1.4607   49.320   1.4408   49.670   3.2876   49.047   2.5647   70.477   2.2950   70.033   1.8077 0.4439850 2.921477 
1 1 1    7   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   17 o   93.948   1.1804   88.457   1.5504   89.963   2.7925   86.577   3.4856   94.849   1.4608   93.047   1.8546 1.802391 2.360817 
1 1 1    7   12   18 o  160.317   1.3774  257.067   3.1346  258.334   6.0405  255.700   6.5158  160.728   1.8682  159.906   2.0246 0.8215179 2.754845 
1 1 1    7   12   19 o   80.443   1.0379   64.549   1.1837   67.109   2.5647   62.355   2.1983   81.920   1.5507   78.965   1.3799 2.954376 2.075772 
1 1 1    7   12   20 o  126.294   1.1062  159.504   1.9879  160.221   3.9709  158.785   3.9808  126.578   1.5589  126.010   1.5698 0.5684586 2.212343 
1 1 1    7   12   21 o   69.599   1.3068   47.049   1.2599   58.484   3.1292   39.342   2.1092   76.475   2.0192   62.723   1.6594 13.75117 2.613600 
1 1 1    7   12   22 o   24.707   1.3679   6.0954   0.4902   6.1989   1.0893   6.0108   0.8912   24.898   2.0990   24.517   1.7548 0.3807487 2.735878 
1 1 1    7   12   23 o   18.254   1.8641   3.3775   0.4926   3.0796   1.1685   3.5946   0.8516   17.549   3.0621   18.959   2.1266 -1.410433 3.728101 
1 1 1    7   12   24 o  112.196   1.1345  125.924   1.8121  129.464   3.6045  122.344   3.6441  113.782   1.5731  110.609   1.6352 3.172951 2.269002 
1 1 1    7   12   25 f  121.419   1.1834  147.440   2.0428  147.833   3.9610  147.021   4.2184  121.587   1.6181  121.252   1.7272 0.3343811 2.366757 
1 1 1    7   12   26 o  144.782   1.3118  209.648   2.6971  210.396   5.1988  208.842   5.6048  145.051   1.7811  144.514   1.9263 0.5368958 2.623581 
1 1 1    7   12   27 o  232.083   1.8481  538.579   6.0989  543.038   12.358  534.235   12.041  233.032   2.6367  231.135   2.5903 1.896576 3.696196 
1 1 1    7   12   28 o   98.001   1.1255   95.406   1.5614  105.877   3.4361   86.686   2.8618  102.896   1.6564   93.105   1.5244 9.791176 2.251072 
1 1 1    7   12   29 o   63.953   1.1089   40.907   1.0150   41.976   2.0300   39.837   2.0300   64.789   1.5481   63.117   1.5881 1.672264 2.217853 
1 1 1    7   12   30 o  117.481   1.1602  138.005   1.9401  138.733   3.9610  137.307   3.8025  117.785   1.6696  117.178   1.6115 0.6068878 2.320430 
1 1 1    7   12   31 o   84.279   0.9827   71.032   1.1807   70.822   2.3865   71.238   2.3370   84.156   1.4061   84.403   1.3732 -0.2467422 1.965465 
1 1 1    7   12   32 o  159.466   1.4532  254.287   3.2881  254.432   6.8921  254.155   6.2880  159.509   2.1460  159.422   1.9601 0.8692932E-01 2.906383 
1 1 1    7   12   33 o  149.472   4.2362  223.418   12.843  223.418   12.843  ?   ?   149.472   4.2362  ?   ?       ?      ? 
1 1 1    7   12   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   35 o   66.533   1.1202   44.403   1.0599   46.670   2.0300   41.927   2.2181   68.315   1.4699   64.751   1.6908 3.564575 2.240390 
1 1 1    7   12   36 o   22.809   1.5742   5.2271   0.5294   4.7333   1.0893   5.6939   1.0299   21.756   2.3738   23.862   2.0683 -2.105597 3.148484 
1 1 1    7   12   37 o   65.901   0.9909   43.417   0.9328   44.056   1.9112   42.808   1.8220   66.375   1.4244   65.428   1.3779 0.9466476 1.981794 
1 1 1    7   12   38 o   55.601   1.0043   30.918   0.7996   31.252   1.5844   30.579   1.6141   55.903   1.3996   55.298   1.4407 0.6055374 2.008561 
1 1 1    7   12   39 o   34.977   1.1881   12.237   0.6013   12.111   1.2279   12.358   1.1784   34.800   1.7216   35.154   1.6379 -0.3538857 2.376254 
1 1 1    7   12   40 o   66.456   0.9957   44.165   0.9457   44.056   1.9013   44.274   1.8815   66.375   1.4171   66.538   1.3991 -0.1639099 1.991393 
1 1 1    7   12   41 o   47.002   1.0966   22.099   0.7392   21.904   1.5349   22.280   1.4259   46.802   1.6120   47.202   1.4870 -0.4002953 2.193133 
1 1 1    7   12   42 o  129.707   1.2334  168.219   2.2769  169.569   4.6343  166.915   4.4759  130.219   1.7674  129.196   1.7208 1.023026 2.466751 
1 1 1    7   12   43 o   58.006   1.0607   33.639   0.8809   33.213   1.7230   34.084   1.8022   57.630   1.4760   58.382   1.5236 -0.7511406 2.121307 
1 1 1    7   12   44 o  107.656   1.0851  115.900   1.6634  116.086   3.2876  115.710   3.3668  107.743   1.5150  107.568   1.5537 0.1747665 2.170112 
1 1 1    7   12   45 o   41.599   1.1885   17.303   0.7121   17.339   1.4755   17.270   1.3764   41.640   1.7355   41.557   1.6243 0.8331680E-01 2.377068 
1 1 1    7   12   46 o   12.964   2.6584   1.6840   0.5570   1.8220   1.1091   1.5448   1.1190   13.498   3.6222   12.429   3.8921 1.069407 5.316822 
1 1 1    7   12   47 o   50.062   1.0714   25.061   0.7698   24.310   1.5250   25.825   1.5547   49.306   1.5229   50.819   1.5073 -1.513187 2.142707 
1 1 1    7   12   48 o   80.630   1.0263   65.004   1.1806   65.722   2.3964   64.306   2.3271   81.069   1.4648   80.191   1.4381 0.8781128 2.052681 
1 1 1    7   12   49 o   79.478   1.1382   63.168   1.2922   63.088   2.6043   63.247   2.5647   79.428   1.6228   79.528   1.5964 -0.9967804E-01 2.276462 
1 1 1    7   12   50 o   41.389   1.2141   17.126   0.7249   16.913   1.4160   17.349   1.4854   41.126   1.6870   41.652   1.7464 -0.5263557 2.428173 
1 1 1    7   12   51 o   32.015   1.3488   10.247   0.6286   10.685   1.2774   9.8232   1.2378   32.687   1.8988   31.342   1.9161 1.345490 2.697586 
1 1 1    7   12   52 o   30.073   1.3704   9.0344   0.6003   9.2984   1.2576   8.7933   1.1487   30.493   1.9967   29.654   1.8774 0.8396511 2.740726 
1 1 1    7   12   53 o   61.753   1.1538   38.162   1.0199   36.421   2.0498   39.887   2.0300   60.350   1.6750   63.156   1.5872 -2.806213 2.307558 
1 1 1    7   12   54 f   13.926   2.5784   1.9830   0.5620   1.4160   1.1289   2.5449   1.1190   11.900   4.0530   15.953   3.1885 -4.053035 5.156895 
1 1 1    7   12   55 o   44.992   1.4032   20.263   0.9097   19.785   1.8914   20.706   1.7527   44.480   2.0775   45.504   1.8868 -1.023430 2.806454 
1 1 1    7   12   56 o   18.604   5.1429   3.4308   1.5865   3.2084   2.7925   3.7233   3.6738   17.912   6.5847   19.296   7.9017 -1.383915 10.28570 
1 1 1    7   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    5 o   0.0000   13.388   0.0000   0.0000  ?   ?   -2.6637   1.7923  ?   ?    0.0000   13.388      ?      ? 
1 1 1    7   13    6 o  114.395   1.4898  131.159   2.4175  125.939   5.0898  135.881   4.6046  112.223   2.2453  116.568   1.9586 -4.345467 2.979514 
1 1 1    7   13    7 o   37.116   1.4188   13.764   0.7640   13.348   1.4755   14.210   1.5844   36.536   1.9663   37.696   2.0460 -1.160568 2.837683 
1 1 1    7   13    8 o  158.759   1.7171  252.294   3.8534  248.610   8.2784  255.502   7.2090  157.674   2.6037  159.844   2.2393 -2.170609 3.434184 
1 1 1    7   13    9 o   89.233   1.0759   79.627   1.3685   79.714   2.6836   79.536   2.7925   89.283   1.4904   89.183   1.5521 0.9987640E-01 2.151800 
1 1 1    7   13   10 o  120.624   1.0325  145.505   1.7663  145.585   3.3767  145.417   3.7035  120.659   1.3913  120.589   1.5259 0.6977844E-01 2.064968 
1 1 1    7   13   11 o   63.006   0.8122   39.697   0.7303   40.233   1.4656   39.164   1.4557   63.430   1.1449   62.581   1.1524 0.8487053 1.624464 
1 1 1    7   13   12 o  116.321   0.9472  135.303   1.5670  135.752   3.1589  134.861   3.1094  116.513   1.3478  116.130   1.3311 0.3830872 1.894311 
1 1 1    7   13   13 o   65.097   0.8183   42.376   0.7600   42.689   1.5250   42.065   1.5151   65.337   1.1568   64.858   1.1577 0.4791641 1.636544 
1 1 1    7   13   14 o   80.050   0.8834   64.098   1.0076   62.296   2.0201   65.891   2.0102   78.928   1.2695   81.173   1.2289 -2.245193 1.766874 
1 1 1    7   13   15 o   86.219   1.1365   74.310   1.3977   75.575   2.8717   73.109   2.7232   86.934   1.6363   85.504   1.5779 1.429901 2.273096 
1 1 1    7   13   16 o   31.993   1.5048   10.230   0.7025   11.120   1.4458   9.3875   1.3665   33.347   2.1015   30.639   2.1543 2.708269 3.009550 
1 1 1    7   13   17 o   56.900   1.1202   32.374   0.9124   32.430   1.8914   32.321   1.7626   56.948   1.6371   56.852   1.5296 0.9571838E-01 2.240480 
1 1 1    7   13   18 o  131.595   1.3917  173.174   2.6092  173.035   5.2483  173.312   5.1889  131.543   1.9800  131.648   1.9562 -0.1053467 2.783359 
1 1 1    7   13   19 o  136.863   1.2037  187.300   2.3441  188.968   4.7433  185.670   4.6343  137.465   1.7146  136.261   1.6901 1.204681 2.407488 
1 1 1    7   13   20 o   91.132   1.0063   83.024   1.3064   84.468   2.6736   81.645   2.5548   91.906   1.4432   90.358   1.4028 1.548401 2.012668 
1 1 1    7   13   21 o   25.992   1.3972   6.7647   0.5320   7.0307   1.0398   6.4861   1.0893   26.515   1.8931   25.468   2.0556 1.047707 2.794469 
1 1 1    7   13   22 o   74.464   0.8712   55.527   0.9232   58.414   1.8220   52.562   1.8716   76.429   1.1828   72.500   1.2794 3.929611 1.742429 
1 1 1    7   13   23 o   99.926   0.9831   99.813   1.3971  101.133   2.8915   98.578   2.7034  100.565   1.4275   99.287   1.3522 1.278358 1.966251 
1 1 1    7   13   24 o   84.701   0.8944   71.741   1.0793   72.159   2.1686   71.327   2.1488   84.946   1.2670   84.455   1.2627 0.4910278 1.788802 
1 1 1    7   13   25 o   55.266   1.0686   30.543   0.8466   30.390   1.6834   30.697   1.7032   55.128   1.5063   55.405   1.5163 -0.2777252 2.137280 
1 1 1    7   13   26 o  170.176   1.5458  289.532   3.7319  288.170   7.1198  291.032   7.8427  169.756   2.0843  170.596   2.2833 -0.8408203 3.091577 
1 1 1    7   13   27 o  137.133   1.3207  188.080   2.5745  188.789   4.9908  187.324   5.3176  137.401   1.8043  136.866   1.9290 0.5343628 2.641339 
1 1 1    7   13   28 o   60.476   1.0270   36.578   0.8887   36.183   1.7923   36.966   1.7626   60.153   1.4718   60.799   1.4327 -0.6467781 2.053965 
1 1 1    7   13   29 f  107.762   3.6393  116.246   5.6708  121.394   11.210  110.976   11.477  110.179   4.9747  105.345   5.3133 4.833496 7.278615 
1 1 1    7   13   30 o  155.785   6.2227  242.688   19.775  242.688   19.775  ?   ?   155.785   6.2227  ?   ?       ?      ? 
1 1 1    7   13   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13   32 o   26.840   1.6087   7.2031   0.6354   7.2288   1.3170   7.1792   1.2279   26.886   2.3468   26.794   2.2010 0.9223557E-01 3.217415 
1 1 1    7   13   33 o   48.917   1.0816   23.913   0.7594   23.211   1.4755   24.657   1.5646   48.178   1.5077   49.656   1.5512 -1.477764 2.163161 
1 1 1    7   13   34 o   75.748   1.0779   57.387   1.1659   58.107   2.3073   56.652   2.3568   76.228   1.4987   75.267   1.5496 0.9608536 2.155781 
1 1 1    7   13   35 o   19.513   1.8657   3.8078   0.5495   3.7728   1.1091   3.8421   1.0893   19.424   2.6713   19.601   2.6054 -0.1776199 3.731440 
1 1 1    7   13   36 o   49.972   1.0155   24.977   0.7278   24.528   1.4656   25.419   1.4458   49.526   1.4581   50.418   1.4139 -0.8917198 2.031096 
1 1 1    7   13   37 o   75.810   1.0518   57.441   1.1380   59.127   2.3370   55.840   2.2181   76.894   1.5049   74.726   1.4697 2.168312 2.103508 
1 1 1    7   13   38 o   64.858   0.9828   42.060   0.9106   42.313   1.8617   41.818   1.7824   65.048   1.4156   64.667   1.3638 0.3816986 1.965645 
1 1 1    7   13   39 o   50.431   1.0740   25.437   0.7773   25.865   1.5448   25.004   1.5646   50.858   1.4967   50.004   1.5407 0.8541527 2.148013 
1 1 1    7   13   40 o   37.826   1.1464   14.310   0.6263   14.101   1.2576   14.517   1.2477   37.551   1.6388   38.101   1.6036 -0.5497513 2.292836 
1 1 1    7   13   41 o   44.226   1.2030   19.586   0.7632   19.062   1.6042   20.062   1.4557   43.660   1.8000   44.791   1.5965 -1.130730 2.406007 
1 1 1    7   13   42 o   79.484   1.0193   63.174   1.1558   63.395   2.3469   62.959   2.2776   79.621   1.4604   79.347   1.4224 0.2740860 2.038635 
1 1 1    7   13   43 o   92.034   1.0978   84.699   1.4407   86.369   2.9014   83.051   2.8618   92.935   1.5481   91.133   1.5568 1.802223 2.195522 
1 1 1    7   13   44 o   57.604   1.0353   33.178   0.8537   33.421   1.7428   32.945   1.6735   57.811   1.4882   57.398   1.4398 0.4125671 2.070659 
1 1 1    7   13   45 o   56.294   1.1012   31.691   0.8887   31.193   1.7725   32.193   1.7824   55.850   1.5649   56.739   1.5496 -0.8883171 2.202320 
1 1 1    7   13   46 o   59.460   1.0353   35.352   0.8812   34.926   1.7428   35.787   1.7824   59.098   1.4566   59.822   1.4717 -0.7244415 2.070603 
1 1 1    7   13   47 o   57.802   1.1030   33.407   0.9127   33.549   1.8815   33.272   1.7725   57.922   1.6020   57.682   1.5165 0.2398415 2.205950 
1 1 1    7   13   48 o   44.472   1.0734   19.794   0.6850   19.359   1.4160   20.201   1.3269   43.999   1.5808   44.945   1.4527 -0.9463234 2.146885 
1 1 1    7   13   49 o   19.474   2.1319   3.8418   0.6207   3.3272   1.3368   4.2877   1.1586   18.241   3.3557   20.707   2.6305 -2.466227 4.263856 
1 1 1    7   13   50 o   81.735   1.1497   66.809   1.3411   66.930   2.6241   66.683   2.7430   81.811   1.5884   81.660   1.6626 0.1514435 2.299368 
1 1 1    7   13   51 o   49.660   1.0966   24.643   0.7815   23.914   1.5151   25.419   1.6141   48.902   1.5253   50.418   1.5761 -1.515472 2.193297 
1 1 1    7   13   52 o   31.866   2.0066   10.258   0.9292   9.0805   1.9904   11.289   1.7428   30.134   3.1391   33.599   2.5005 -3.464846 4.013282 
1 1 1    7   13   53 o   20.795   2.2498   4.1493   0.6723   5.2780   1.7824   3.4658   1.0794   22.974   3.5976   18.617   2.7027 4.357086 4.499694 
1 1 1    7   13   54 o   16.921   6.3435   2.8568   1.9165   2.6637   3.6540   3.0697   4.0303   16.321   8.8141   17.521   9.1252 -1.199699 12.68690 
1 1 1    7   14    0 o   27.288   2.0292   7.4466   1.1487   7.4466   1.1487   7.4466   1.1487   27.288   2.0292   27.288   2.0292 -0.000000 0.000000 
1 1 1    7   14    1 o  138.108   1.4257  190.735   2.8047  191.592   5.6444  189.889   5.5751  138.417   2.0241  137.800   2.0082 0.6166229 2.851325 
1 1 1    7   14    2 o   29.789   1.2866   8.9606   0.5502   7.9021   1.1685   9.9024   1.0398   28.111   2.0067   31.468   1.6108 -3.357378 2.573286 
1 1 1    7   14    3 o  158.758   1.6626  252.038   3.7603  252.551   7.5654  251.531   7.4763  158.919   2.3627  158.597   2.3398 0.3212128 3.325194 
1 1 1    7   14    4 o   91.699   1.1844   83.946   1.5446   81.239   2.9212   86.983   3.2777   90.133   1.6062   93.265   1.7410 -3.131660 2.368707 
1 1 1    7   14    5 o   26.230   1.6571   6.8888   0.6412   7.3278   1.2774   6.4465   1.2873   27.070   2.2647   25.390   2.4198 1.679981 3.314264 
1 1 1    7   14    6 o   25.005   1.5365   6.1729   0.5537   6.8921   1.3071   5.6444   0.9605   26.253   2.3815   23.758   1.9421 2.494873 3.072986 
1 1 1    7   14    7 o  120.010   1.0966  143.995   1.8673  144.674   3.9214  143.377   3.5649  120.281   1.6192  119.740   1.4794 0.5404587 2.193291 
1 1 1    7   14    8 o  102.301   1.0194  104.467   1.4352  105.896   3.3965  103.421   2.4855  102.906   1.6373  101.696   1.2148 1.209961 2.038715 
1 1 1    7   14    9 o   83.918   0.9685   70.430   1.1586   69.485   2.3271   71.367   2.3073   83.358   1.3843   84.479   1.3547 -1.121010 1.936920 
1 1 1    7   14   10 o   57.225   0.7668   32.742   0.6258   32.955   1.2873   32.539   1.2180   57.407   1.1105   57.043   1.0578 0.3633881 1.533660 
1 1 1    7   14   11 o   35.662   0.9751   12.742   0.4996   13.299   0.9704   12.150   1.0299   36.468   1.3071   34.857   1.4472 1.610489 1.950112 
1 1 1    7   14   12 o   34.267   1.1672   11.728   0.5786   11.002   1.1190   12.507   1.1982   33.169   1.6460   35.365   1.6553 -2.196247 2.334350 
1 1 1    7   14   13 o   98.854   1.1783   97.720   1.6610   97.925   3.3470   97.519   3.2975   98.957   1.6769   98.752   1.6557 0.2053528 2.356586 
1 1 1    7   14   14 f   84.893   1.1354   71.850   1.3700   76.130   2.9410   68.119   2.5647   87.252   1.6694   82.534   1.5394 4.718307 2.270798 
1 1 1    7   14   15 o   97.862   1.0169   95.163   1.3960  101.727   3.1688   89.993   2.4954  100.860   1.5588   94.865   1.3063 5.995338 2.033775 
1 1 1    7   14   16 o   54.957   0.8219   30.204   0.6398   30.183   1.3863   30.222   1.1883   54.939   1.2475   54.975   1.0703 -0.3603745E-01 1.643778 
1 1 1    7   14   17 o   65.580   0.8440   42.976   0.7884   43.868   1.6438   42.155   1.5151   66.233   1.2295   64.927   1.1565 1.306129 1.687928 
1 1 1    7   14   18 o   75.140   0.8474   56.393   0.9008   57.384   1.9508   55.543   1.6735   75.753   1.2768   74.527   1.1144 1.225616 1.694770 
1 1 1    7   14   19 o   87.274   0.9163   76.185   1.1388   79.308   2.2875   73.090   2.2677   89.055   1.2752   85.492   1.3161 3.562759 1.832525 
1 1 1    7   14   20 o   65.463   0.8585   42.827   0.8010   43.680   1.6636   42.036   1.5448   66.090   1.2468   64.835   1.1806 1.255524 1.717060 
1 1 1    7   14   21 o   96.505   0.9654   93.132   1.3269   93.271   2.6538   92.993   2.6538   96.577   1.3643   96.433   1.3663 0.1436539 1.930856 
1 1 1    7   14   22 o   15.291   2.5030   2.3837   0.5917   1.7131   1.1784   3.0598   1.1883   13.089   3.9158   17.492   3.1186 -4.403802 5.005915 
1 1 1    7   14   23 o   93.415   1.0099   87.266   1.3442   88.022   2.6836   86.507   2.6935   93.820   1.4194   93.009   1.4368 0.8109436 2.019724 
1 1 1    7   14   24 o  124.811   2.9480  156.965   4.9137  161.211   8.1101  150.437   12.467  126.969   3.1545  122.653   4.9811 4.316055 5.895997 
1 1 1    7   14   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14   27 o   26.913   2.3259   8.0481   0.8263   4.0798   1.8319   11.309   1.5052   20.198   4.1156   33.628   2.1681 -13.42969 4.651710 
1 1 1    7   14   28 o   0.0000   7.9764  -0.9947   0.6230  -1.1685   1.0893  -0.7625   1.4557   0.0000   10.437   0.0000   12.065 0.000000 15.95280 
1 1 1    7   14   29 o   63.943   0.9432   40.893   0.8611   41.135   1.6834   40.639   1.7626   64.136   1.2992   63.749   1.3678 0.3871613 1.886484 
1 1 1    7   14   30 o   74.445   0.9441   55.433   1.0025   54.681   2.0300   56.166   1.9805   73.947   1.3601   74.944   1.3099 -0.9976196 1.888277 
1 1 1    7   14   31 o   55.628   1.1140   30.944   0.8887   30.638   1.7725   31.252   1.7824   55.352   1.5786   55.903   1.5721 -0.5518417 2.227917 
1 1 1    7   14   32 o   36.194   1.3118   13.078   0.6772   13.309   1.5250   12.893   1.2180   36.481   2.0334   35.907   1.6578 0.5745430 2.623544 
1 1 1    7   14   33 o   32.260   1.2543   10.456   0.5822   9.7638   1.2378   11.071   1.0992   31.247   1.9216   33.273   1.6127 -2.025913 2.508618 
1 1 1    7   14   34 o   88.932   1.0676   79.086   1.3540   79.635   2.7331   78.546   2.6836   89.239   1.5184   88.626   1.5013 0.6124191 2.135260 
1 1 1    7   14   35 o   69.305   0.9952   48.032   0.9853   48.155   1.9607   47.908   1.9805   69.394   1.3986   69.215   1.4162 0.1786041 1.990397 
1 1 1    7   14   36 o   35.189   1.3657   12.384   0.6978   12.338   1.4259   12.428   1.3665   35.126   1.9743   35.253   1.8877 -0.1266327 2.731484 
1 1 1    7   14   37 o   14.978   2.6884   2.2733   0.6306   1.9607   1.3566   2.5449   1.1784   14.002   4.2111   15.953   3.3431 -1.950385 5.376718 
1 1 1    7   14   38 o   94.020   1.0474   88.394   1.4036   88.953   2.8321   87.844   2.7826   94.315   1.4896   93.725   1.4729 0.5898056 2.094833 
1 1 1    7   14   39 o   49.460   1.1863   24.486   0.8388   24.093   1.7824   24.835   1.5844   49.084   1.7833   49.835   1.5651 -0.7507935 2.372666 
1 1 1    7   14   40 o   36.050   1.2662   13.003   0.6605   12.754   1.3566   13.240   1.2873   35.713   1.8514   36.386   1.7279 -0.6729851 2.532441 
1 1 1    7   14   41 o   39.741   1.2919   15.788   0.7424   14.992   1.4557   16.616   1.5151   38.720   1.8362   40.763   1.8179 -2.043201 2.583829 
1 1 1    7   14   42 o   39.698   1.1663   15.759   0.6684   15.903   1.3467   15.616   1.3269   39.879   1.6542   39.517   1.6447 0.3616943 2.332687 
1 1 1    7   14   43 o   23.380   1.9394   5.4676   0.6774   5.4265   1.4061   5.5057   1.3071   23.295   2.8445   23.464   2.6371 -0.1694183 3.878853 
1 1 1    7   14   44 o   36.562   1.3030   13.365   0.6905   13.190   1.3566   13.546   1.4061   36.318   1.8220   36.806   1.8631 -0.4875145 2.605907 
1 1 1    7   14   45 o   34.663   1.4221   12.078   0.7032   11.467   1.5646   12.576   1.2774   33.863   2.2363   35.463   1.7575 -1.599792 2.844288 
1 1 1    7   14   46 o   57.626   1.1148   33.207   0.9209   33.351   1.8518   33.064   1.8319   57.751   1.5816   57.501   1.5715 0.2491684 2.229559 
1 1 1    7   14   47 o   33.729   1.4995   11.376   0.7377   11.120   1.4656   11.635   1.4854   33.347   2.1294   34.111   2.1119 -0.7633286 2.999093 
1 1 1    7   14   48 o   78.087   1.1495   60.987   1.2823   61.959   2.5449   59.999   2.5845   78.714   1.6003   77.459   1.6507 1.255447 2.299096 
1 1 1    7   14   49 o   47.377   1.2376   22.453   0.8441   22.944   1.6735   21.954   1.7032   47.900   1.7161   46.855   1.7836 1.045059 2.475151 
1 1 1    7   14   50 o   34.705   1.7055   11.996   0.8609   12.814   1.8716   11.299   1.5943   35.796   2.5251   33.613   2.2933 2.182793 3.411056 
1 1 1    7   14   51 o   35.373   1.8088   12.697   0.8965   11.437   2.0993   13.636   1.5646   33.819   2.9731   36.926   2.0610 -3.107384 3.617563 
1 1 1    7   15    0 o   50.043   1.7598   25.043   1.7923   25.043   1.7923   25.043   1.7923   50.043   1.7598   50.043   1.7598 -0.000000 0.000000 
1 1 1    7   15    1 o   97.028   1.0517   93.906   1.4365   91.577   2.6142   96.746   3.1886   95.696   1.3563   98.360   1.6077 -2.663696 2.103411 
1 1 1    7   15    2 o   97.614   1.0077   95.280   1.4010   95.845   2.8321   94.726   2.7727   97.901   1.4359   97.327   1.4141 0.5731583 2.015320 
1 1 1    7   15    3 o  141.600   1.3592  200.364   2.7374  205.752   5.6642  195.325   5.2978  143.441   1.9610  139.759   1.8827 3.681946 2.718432 
1 1 1    7   15    4 o  170.918   1.6924  292.127   4.1193  294.686   8.2685  289.586   8.2091  171.664   2.3917  170.172   2.3951 1.491867 3.384793 
1 1 1    7   15    5 o   53.859   1.1865   28.968   0.8942   29.311   2.0696   28.707   1.5745   54.140   1.8788   53.579   1.4497 0.5607643 2.373044 
1 1 1    7   15    6 o   75.553   0.8322   57.079   0.8887   57.127   1.9211   57.038   1.6537   75.582   1.2603   75.523   1.0870 0.5898285E-01 1.664338 
1 1 1    7   15    7 o  103.197   0.9661  106.448   1.4158  107.699   2.9608  105.302   2.7133  103.778   1.4168  102.617   1.3136 1.161064 1.932114 
1 1 1    7   15    8 o   65.776   0.7546   43.352   0.7045   41.501   1.4656   45.066   1.3566   64.421   1.1276   67.131   1.0029 -2.709846 1.509104 
1 1 1    7   15    9 o   58.160   0.7595   33.850   0.6263   34.193   1.1784   33.460   1.3368   58.475   0.9991   57.845   1.1442 0.6299667 1.518997 
1 1 1    7   15   10 o   27.960   1.0181   7.8474   0.4109   8.6349   0.8120   7.0406   0.8318   29.385   1.3506   26.534   1.5237 2.851048 2.036101 
1 1 1    7   15   11 o   20.643   1.2915   4.2535   0.3929   4.7135   0.8219   3.8322   0.7526   21.711   1.8168   19.576   1.8361 2.134615 2.583040 
1 1 1    7   15   12 o   80.504   0.7817   64.793   0.8959   63.415   1.7626   66.217   1.8220   79.634   1.0991   81.374   1.1120 -1.740524 1.563494 
1 1 1    7   15   13 o   22.482   1.4401   5.0443   0.4741   5.1790   1.0398   4.9314   0.8714   22.757   2.1800   22.207   1.8823 0.5505733 2.880177 
1 1 1    7   15   14 o   75.266   0.9795   56.650   1.0521   56.028   2.0993   57.276   2.1092   74.852   1.3894   75.681   1.3809 -0.8288651 1.958918 
1 1 1    7   15   15 o   36.003   1.3315   12.960   0.6954   12.834   1.3665   13.091   1.4160   35.824   1.8591   36.181   1.9066 -0.3575592 2.662951 
1 1 1    7   15   16 f   78.572   1.1017   61.767   1.2347   60.573   2.5251   62.910   2.4162   77.829   1.6057   79.316   1.5088 -1.487144 2.203317 
1 1 1    7   15   17 o   50.908   2.8242   28.829   1.5083   32.569   2.1488   20.023   5.0601   57.069   1.8526   44.747   5.3360 12.32257 5.648476 
1 1 1    7   15   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15   22 o   30.076   1.3595   9.0434   0.5961   9.1300   1.2279   8.9617   1.1586   30.216   1.9678   29.936   1.8763 0.2798595 2.718952 
1 1 1    7   15   23 o   0.0000   8.0996  -1.5898   0.6418  -2.1092   1.1190  -0.8912   1.5052   0.0000   10.578   0.0000   12.269 0.000000 16.19919 
1 1 1    7   15   24 o   99.754   0.9603   99.469   1.3633  101.638   2.7925   97.400   2.6637  100.816   1.3756   98.691   1.3404 2.124352 1.920653 
1 1 1    7   15   25 o   52.161   0.9673   27.185   0.7217   27.855   1.5052   26.568   1.3863   52.778   1.4072   51.544   1.3277 1.233974 1.934665 
1 1 1    7   15   26 f   36.981   1.1531   13.659   0.6152   14.151   1.2873   13.210   1.1784   37.617   1.6738   36.345   1.5865 1.271900 2.306210 
1 1 1    7   15   27 o  104.272   1.0453  108.713   1.5515  109.461   3.1688  107.996   3.0400  104.624   1.5036  103.921   1.4525 0.7027512 2.090575 
1 1 1    7   15   28 o   34.199   1.3978   11.684   0.6949   12.358   1.4358   11.051   1.3467   35.154   1.9861   33.243   1.9674 1.911064 2.795552 
1 1 1    7   15   29 o   47.909   1.1568   22.949   0.7969   22.686   1.5646   23.221   1.6240   47.630   1.6150   48.188   1.6566 -0.5580635 2.313569 
1 1 1    7   15   30 o   79.368   0.9947   62.976   1.1260   64.187   2.2974   61.811   2.2082   80.117   1.4211   78.620   1.3921 1.497185 1.989338 
1 1 1    7   15   31 o   46.225   1.2084   21.366   0.8045   21.765   1.6240   20.973   1.5943   46.653   1.7092   45.797   1.7087 0.8568878 2.416832 
1 1 1    7   15   32 f   90.330   1.0647   81.591   1.3714   80.922   2.7232   82.269   2.7628   89.957   1.5011   90.702   1.5104 -0.7454453 2.129448 
1 1 1    7   15   33 o   28.537   1.4337   8.1447   0.5991   8.3180   1.1982   7.9714   1.1982   28.841   2.0074   28.234   2.0477 0.6072464 2.867487 
1 1 1    7   15   34 f   36.146   1.4047   13.058   0.7369   13.309   1.5250   12.824   1.4259   36.481   2.0334   35.810   1.9385 0.6711960 2.809372 
1 1 1    7   15   35 o   82.352   1.0639   67.824   1.2502   66.386   2.4954   69.267   2.5053   81.477   1.5172   83.227   1.4917 -1.749557 2.127731 
1 1 1    7   15   36 o   33.852   1.4067   11.460   0.6931   11.774   1.3962   11.150   1.3764   34.313   1.9776   33.392   2.0011 0.9214249 2.813374 
1 1 1    7   15   37 o   24.902   1.9604   6.2090   0.7275   5.9513   1.4854   6.4564   1.4259   24.395   2.8749   25.409   2.6661 -1.014006 3.920876 
1 1 1    7   15   38 o   68.961   1.0527   47.561   1.0366   47.749   2.0201   47.363   2.1290   69.101   1.4466   68.821   1.5298 0.2800064 2.105407 
1 1 1    7   15   39 o   26.318   1.8126   6.8943   0.7046   7.6942   1.5151   6.1989   1.3170   27.738   2.6084   24.898   2.5176 2.840763 3.625160 
1 1 1    7   15   40 o   24.471   1.7737   6.0005   0.6427   5.7434   1.3368   6.2385   1.2378   23.965   2.6433   24.977   2.3658 -1.011639 3.547422 
1 1 1    7   15   41 o   69.343   1.0798   48.107   1.0683   47.433   2.2082   48.740   2.0696   68.871   1.5849   69.814   1.4668 -0.9425125 2.159526 
1 1 1    7   15   42 o   31.639   1.4210   10.007   0.6556   10.190   1.3467   9.8331   1.2774   31.921   2.0440   31.358   1.9747 0.5633564 2.842057 
1 1 1    7   15   43 o  108.573   1.1793  117.891   1.8244  116.749   3.6738  119.017   3.6243  108.051   1.6869  109.095   1.6486 -1.044304 2.358693 
1 1 1    7   15   44 o   28.795   1.9661   8.2912   0.8392   8.0606   1.6636   8.5260   1.6933   28.391   2.7925   29.199   2.7683 -0.8081436 3.932126 
1 1 1    7   15   45 o   45.346   1.2576   20.564   0.8218   19.478   1.6240   21.676   1.6636   44.134   1.8030   46.558   1.7536 -2.423962 2.515134 
1 1 1    7   15   46 o   81.949   1.1779   67.145   1.3784   66.514   2.7034   67.802   2.8123   81.556   1.6408   82.342   1.6903 -0.7854309 2.355764 
1 1 1    7   15   47 o   54.600   1.2834   29.776   1.0058   30.896   2.0993   28.747   1.9310   55.584   1.8574   53.616   1.7715 1.967793 2.566714 
1 1 1    7   15   48 o   29.422   2.0102   8.6440   0.8750   9.5756   1.8220   7.7833   1.6834   30.945   2.8159   27.899   2.8695 3.045958 4.020347 
1 1 1    7   15   49 o   0.0000   12.419  -0.9890   1.5223  -0.5941   2.7331  -1.4854   3.4361   0.0000   16.532   0.0000   18.537 0.000000 24.83787 
1 1 1    7   16    0 o   0.0000   12.666  -1.4656   1.6042  -1.4656   1.6042  -1.4656   1.6042   0.0000   12.666   0.0000   12.666 -0.000000 0.000000 
1 1 1    7   16    1 o   68.952   1.8920   48.094   1.6834   49.601   2.6736   45.531   4.5452   70.428   1.8732   67.477   3.2879 2.951225 3.784056 
1 1 1    7   16    2 o  180.186   4.9175  324.670   17.963  324.670   17.963  ?   ?   180.186   4.9175  ?   ?       ?      ? 
1 1 1    7   16    3 o  150.459   2.7665  221.956   5.6580  203.693   9.3083  250.264   14.428  142.721   3.2246  158.197   4.4962 -15.47630 5.532945 
1 1 1    7   16    4 o   91.171   3.3856   0.0000   0.0000  ?   ?    83.121   6.2880  ?   ?    91.171   3.3856      ?      ? 
1 1 1    7   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16   14 o  102.065   1.1150  104.176   1.6209  104.015   3.3074  104.332   3.1787  101.988   1.6088  102.143   1.5443 -0.1552277 2.230045 
1 1 1    7   16   15 o   28.349   1.7057   8.1926   0.6860   7.0307   1.5547   9.1102   1.2279   26.515   2.7853   30.183   1.9698 -3.667648 3.411493 
1 1 1    7   16   16 o   75.552   1.0970   57.099   1.1823   56.533   2.4360   57.632   2.2974   75.188   1.6028   75.916   1.4983 -0.7274246 2.194092 
1 1 1    7   16   17 o   40.997   1.1336   16.905   0.6496   16.121   1.4953   17.507   1.1487   40.151   1.8208   41.842   1.3508 -1.690800 2.267141 
1 1 1    7   16   18 o   96.395   1.0632   92.920   1.4606   93.162   2.9113   92.677   2.9311   96.520   1.4965   96.269   1.5105 0.2516785 2.126320 
1 1 1    7   16   19 o   38.049   1.0690   14.466   0.5862   13.933   1.1388   15.032   1.2081   37.327   1.4955   38.771   1.5279 -1.444424 2.137955 
1 1 1    7   16   20 o  103.160   0.9794  106.424   1.4383  105.896   2.8915  106.946   2.8618  102.906   1.3955  103.415   1.3745 -0.5087433 1.958727 
1 1 1    7   16   21 f   39.511   1.1043   15.605   0.6274   15.745   1.3170   15.477   1.1982   39.680   1.6262   39.341   1.4944 0.3383484 2.208611 
1 1 1    7   16   22 o   44.205   0.9802   19.556   0.6202   19.240   1.2972   19.844   1.1883   43.864   1.4546   44.547   1.3144 -0.6832237 1.960431 
1 1 1    7   16   23 o   97.640   0.9880   95.336   1.3737   95.410   2.7133   95.261   2.7826   97.678   1.3791   97.602   1.4152 0.7606506E-01 1.976074 
1 1 1    7   16   24 o   16.978   2.0066   2.8734   0.5204   3.0995   1.1091   2.6736   0.9803   17.605   2.9094   16.351   2.7641 1.253965 4.013106 
1 1 1    7   16   25 o   47.786   1.0793   22.824   0.7378   22.647   1.3962   23.023   1.5646   47.589   1.4450   47.982   1.6036 -0.3937302 2.158613 
1 1 1    7   16   26 o   15.485   2.4864   2.4073   0.6034   2.2181   1.2477   2.5845   1.1685   14.893   3.7234   16.076   3.2962 -1.183049 4.972772 
1 1 1    7   16   27 o   16.888   2.4104   2.8519   0.6338   2.8420   1.2675   2.8618   1.2675   16.858   3.4137   16.917   3.4038 -0.5863571E-01 4.820733 
1 1 1    7   16   28 f   61.781   1.0277   38.152   0.9080   39.045   1.8617   37.302   1.7725   62.486   1.4723   61.076   1.4343 1.410484 2.055424 
1 1 1    7   16   29 o   63.412   1.0857   40.217   0.9853   40.838   1.9607   39.590   1.9805   63.904   1.5161   62.920   1.5546 0.9837990 2.171471 
1 1 1    7   16   30 o   16.523   2.5152   2.7270   0.6503   2.5548   1.2576   2.9113   1.3467   15.984   3.5416   17.063   3.5725 -1.078746 5.030462 
1 1 1    7   16   31 o   87.946   1.0618   77.342   1.3318   78.813   2.6836   75.892   2.6439   88.777   1.4988   87.116   1.5045 1.660789 2.123618 
1 1 1    7   16   32 o   3.6506   6.2664   0.1340   0.7150   0.1188   1.4656   0.1485   1.3962   3.4472   9.1401   3.8540   8.5749 -0.4068816 12.53273 
1 1 1    7   16   33 o   53.746   1.1013   28.860   0.8475   29.588   1.7725   28.192   1.6240   54.395   1.6056   53.096   1.5079 1.298927 2.202655 
1 1 1    7   16   34 o   23.168   1.9588   5.3987   0.6756   4.7433   1.3764   6.0306   1.3269   21.779   2.9590   24.557   2.5675 -2.778198 3.917599 
1 1 1    7   16   35 o   14.844   2.7564   2.2165   0.6510   1.9211   1.3170   2.5053   1.2873   13.860   4.1344   15.828   3.6465 -1.967912 5.512746 
1 1 1    7   16   36 o   1.8617   6.7247  -0.0486   0.5899   0.1386   1.1190  -0.2575   1.2477   3.7234   7.4909   0.0000   11.170 3.723354 13.44933 
1 1 1    7   16   37 o   14.317   3.0488   2.0714   0.7030   1.6240   1.3962   2.5251   1.4160   12.744   4.6352   15.891   3.9617 -3.147001 6.097592 
1 1 1    7   16   38 o   29.504   1.5499   8.6912   0.6698   9.2786   1.3962   8.1497   1.2873   30.461   2.2116   28.548   2.1720 1.913073 3.099818 
1 1 1    7   16   39 o   12.409   3.7255   1.7285   0.7212   0.7427   1.5151   2.6241   1.3764   8.6179   6.4079   16.199   3.8022 -7.581298 7.451067 
1 1 1    7   16   40 o   47.673   1.2869   22.736   0.8837   23.290   1.7527   22.171   1.7824   48.260   1.7830   47.087   1.8561 1.173580 2.573759 
1 1 1    7   16   41 o   59.774   1.1902   35.739   1.0199   36.391   2.0201   35.074   2.0597   60.325   1.6517   59.224   1.7141 1.101658 2.380413 
1 1 1    7   16   42 o   98.442   1.1674   96.912   1.6388   96.321   3.2876   97.499   3.2678   98.143   1.6608   98.742   1.6411 -0.5985107 2.334858 
1 1 1    7   16   43 o   6.6754   6.3254  -0.0483   0.7603   1.7824   1.9706  -1.1982   1.2378   13.351   6.0219   0.0000   11.126 13.35078 12.65083 
1 1 1    7   16   44 o   53.612   1.5332   28.662   1.1795   30.054   2.5449   27.459   2.1983   54.821   2.2739   52.402   2.0572 2.419659 3.066410 
1 1 1    7   16   45 o   53.740   1.6182   28.879   1.2547   30.945   2.5548   26.885   2.4657   55.628   2.2508   51.851   2.3255 3.777470 3.236389 
1 1 1    7   16   46 o   30.768   5.3060   9.6040   2.4103   8.8726   6.1098   10.081   3.9808   29.787   8.9202   31.750   5.7485 -1.963203 10.61203 
1 1 1    7   17    0 o   63.718   1.6493   40.600   2.1290   40.600   2.1290   40.600   2.1290   63.718   1.6493   63.718   1.6493 -0.000000 0.000000 
1 1 1    7   17    1 o   19.984   1.6313   3.9912   0.4874   3.8223   0.9506   4.1689   1.0001   19.551   2.2963   20.418   2.3176 -0.8671379 3.262604 
1 1 1    7   17    2 o  101.883   1.2687  103.742   1.8429  100.985   3.5847  106.659   3.7926  100.491   1.7680  103.276   1.8201 -2.784592 2.537470 
1 1 1    7   17    3 o  109.667   1.4190  120.275   2.2206  117.561   4.4264  123.008   4.4561  108.426   2.0223  110.909   1.9910 -2.483116 2.837964 
1 1 1    7   17    4 o  122.985   1.2801  151.232   2.2424  153.002   4.5551  149.516   4.4165  123.694   1.8278  122.277   1.7928 1.417099 2.560245 
1 1 1    7   17    5 o   30.417   1.7020   9.3603   0.7450   8.2883   1.6240   10.269   1.3764   28.789   2.6944   32.045   2.0801 -3.255527 3.403929 
1 1 1    7   17    6 o   22.453   1.9238   5.0107   0.6440   5.5850   1.4061   4.5254   1.1883   23.633   2.8082   21.273   2.6303 2.359528 3.847661 
1 1 1    7   17    7 o   36.631   1.3674   13.433   0.7251   12.012   1.4259   14.903   1.4755   34.658   1.9995   38.605   1.8659 -3.946777 2.734882 
1 1 1    7   17    8 f   54.647   1.2949   29.973   0.9631   29.291   2.3667   30.440   1.6240   54.121   2.1440   55.172   1.4526 -1.050999 2.589743 
1 1 1    7   17    9 o   31.763   1.8038   10.199   0.8098   9.4172   1.8914   10.784   1.4160   30.687   2.9407   32.839   2.0896 -2.151138 3.607542 
1 1 1    7   17   10 o   76.218   1.0599   58.088   1.1535   57.018   2.2875   59.177   2.3271   75.510   1.4998   76.926   1.4979 -1.416145 2.119703 
1 1 1    7   17   11 f   38.484   1.1854   14.914   0.6526   13.249   1.3566   16.458   1.2576   36.400   1.8181   40.568   1.5215 -4.168461 2.370729 
1 1 1    7   17   12 o   40.720   1.0849   16.580   0.6354   16.636   1.3170   16.527   1.2279   40.787   1.5837   40.654   1.4831 0.1337471 2.169787 
1 1 1    7   17   13 o   85.808   1.2199   73.624   1.4951   72.595   2.9608   74.674   3.0202   85.202   1.7202   86.414   1.7302 -1.211716 2.439790 
1 1 1    7   17   14 o   82.301   1.1415   67.685   1.3403   69.624   2.7727   65.871   2.5944   83.441   1.6452   81.161   1.5829 2.280052 2.283059 
1 1 1    7   17   15 o   55.439   0.9888   30.742   0.7847   30.183   1.5844   31.292   1.5547   54.939   1.4235   55.939   1.3728 -1.000263 1.977603 
1 1 1    7   17   16 o   8.9269   3.0550   0.7988   0.4775   0.6734   0.9308   0.9308   0.9803   8.2059   4.4598   9.6479   4.1766 -1.442059 6.110098 
1 1 1    7   17   17 o   66.902   1.3491   44.762   1.2874   44.709   2.7430   44.808   2.4261   66.865   2.0206   66.939   1.7883 -0.7400513E-01 2.698280 
1 1 1    7   17   18 o   3.9492   7.3863   0.2668   0.7785   0.6239   1.3764  -0.1980   1.7923   7.8984   6.2447   0.0000   13.388 7.898427 14.77261 
1 1 1    7   17   19 o   57.343   1.3696   32.790   1.1218   34.233   2.4360   31.559   2.0795   58.509   2.0460   56.177   1.8213 2.331280 2.739189 
1 1 1    7   17   20 o   50.734   1.1779   25.730   0.8585   25.301   1.6735   26.182   1.7626   50.300   1.6369   51.168   1.6943 -0.8685646 2.355885 
1 1 1    7   17   21 o   10.184   4.0429   1.0547   0.7287   1.5547   1.5745   0.6239   1.3566   12.469   5.2208   7.8984   6.1745 4.570244 8.085861 
1 1 1    7   17   22 o   54.048   1.1410   29.242   0.8830   30.014   1.7131   28.420   1.8220   54.785   1.5418   53.310   1.6824 1.474888 2.281981 
1 1 1    7   17   23 o   70.812   1.0496   50.147   1.0620   50.740   2.1191   49.552   2.1290   71.232   1.4723   70.393   1.4963 0.8390427 2.099182 
1 1 1    7   17   24 o   63.613   1.1037   40.465   1.0050   40.313   1.9904   40.620   2.0300   63.492   1.5485   63.734   1.5731 -0.2412834 2.207433 
1 1 1    7   17   25 o   22.846   2.1666   5.3744   0.7131   4.3075   1.6141   6.2187   1.2774   20.755   3.5798   24.937   2.4417 -4.182713 4.333219 
1 1 1    7   17   26 o   74.706   0.9157   55.815   0.9748   56.018   1.9013   55.602   2.0003   74.845   1.2595   74.567   1.3294 0.2783585 1.831334 
1 1 1    7   17   27 o   44.344   0.9525   19.644   0.6057   20.419   1.2576   18.923   1.1685   45.187   1.3708   43.501   1.3229 1.685974 1.905030 
1 1 1    7   17   28 o   17.432   2.5725   3.0473   0.6981   2.6836   1.3863   3.4163   1.4061   16.382   3.7924   18.483   3.4768 -2.101767 5.144960 
1 1 1    7   17   29 o   88.130   1.0206   77.667   1.2822   77.902   2.5944   77.437   2.5350   88.262   1.4577   87.998   1.4288 0.2640457 2.041146 
1 1 1    7   17   30 f   17.289   2.3038   2.9828   0.6142   2.8618   1.1586   3.1193   1.3071   16.917   3.1340   17.661   3.3775 -0.7445793 4.607592 
1 1 1    7   17   31 o   73.988   1.0912   54.742   1.1536   55.503   2.3172   53.988   2.2974   74.500   1.5392   73.476   1.5470 1.023857 2.182335 
1 1 1    7   17   32 o   40.713   1.3665   16.585   0.8036   16.319   1.6636   16.834   1.5547   40.397   2.0091   41.029   1.8528 -0.6323814 2.732990 
1 1 1    7   17   33 o   25.590   1.8599   6.6019   0.6967   6.0009   1.5052   7.1198   1.2972   24.497   2.9005   26.683   2.3291 -2.186361 3.719895 
1 1 1    7   17   34 o   0.0000   8.3554  -0.4035   0.6826  -0.2476   1.1883  -0.6139   1.6042   0.0000   10.901   0.0000   12.666 0.000000 16.71071 
1 1 1    7   17   35 o   16.696   2.6259   2.8450   0.6732   3.3371   1.2675   2.2875   1.4358   18.268   3.1906   15.124   4.1715 3.143423 5.251826 
1 1 1    7   17   36 o   15.977   3.0482   2.5684   0.7766   2.2875   1.6042   2.8321   1.5052   15.124   4.6029   16.829   3.9973 -1.704472 6.096308 
1 1 1    7   17   37 o   26.069   1.9039   6.7996   0.7377   6.5653   1.4854   7.0307   1.4656   25.623   2.7508   26.515   2.6329 -0.8926487 3.807775 
1 1 1    7   17   38 o   5.5405   5.0194   0.1328   0.4860  -0.4456   0.7427   1.2279   1.4061   0.0000   8.6179   11.081   5.1487 -11.08106 10.03877 
1 1 1    7   17   39 o   17.154   3.0667   2.9472   0.8367   2.7430   1.6834   3.1490   1.6636   16.562   4.4770   17.745   4.1922 -1.183418 6.133424 
1 1 1    7   17   40 o   7.3631   8.8183   0.9522   1.1785   2.1686   2.0498  -0.6932   2.7727   14.726   5.8125   0.0000   16.651 14.72626 17.63670 
1 1 1    7   17   41 o   10.745   4.9502   1.1789   0.9761   1.7329   2.0894   0.6932   1.8319   13.164   6.3867   8.3257   7.5649 4.838372 9.900430 
1 1 1    7   17   42 o   24.722   2.1228   6.1445   0.7798   5.6840   1.6537   6.5554   1.4755   23.841   3.2471   25.604   2.7353 -1.762400 4.245585 
1 1 1    7   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   18    1 o  109.680   1.6817  120.304   2.6365  121.334   5.2483  119.265   5.2978  110.152   2.3571  109.208   2.3992 0.9434738 3.363316 
1 1 1    7   18    2 o   25.869   2.1596   6.6381   0.7654   6.9119   2.0597   6.4762   1.2180   26.290   3.6621   25.448   2.2900 0.8421249 4.319208 
1 1 1    7   18    3 o   64.647   1.2150   41.826   1.1148   41.362   2.4162   42.224   2.0696   64.314   1.8518   64.980   1.5734 -0.6663208 2.429986 
1 1 1    7   18    4 f   36.501   1.1074   13.312   0.5685   13.240   1.0001   13.408   1.3170   36.386   1.3493   36.617   1.7563 -0.2305946 2.214759 
1 1 1    7   18    5 o   36.653   2.8374   13.591   1.4239   14.091   2.3172   12.794   3.6936   37.538   2.9690   35.769   4.8362 1.769573 5.674868 
1 1 1    7   18    6 o   50.059   1.9436   25.042   1.4126   26.628   2.9014   23.538   2.7529   51.602   2.7387   48.516   2.7586 3.085915 3.887207 
1 1 1    7   18    7 o   19.055   2.8271   3.5296   0.8206   4.8819   1.9706   2.5647   1.4061   22.095   4.0822   16.015   3.9123 6.080238 5.654241 
1 1 1    7   18    8 o   60.837   1.6011   36.597   1.3883   42.679   3.1292   31.747   2.4954   65.329   2.3526   56.345   2.1725 8.984871 3.202246 
1 1 1    7   18    9 o   71.287   1.1053   50.813   1.1260   51.106   2.2974   50.532   2.2082   71.489   1.5891   71.086   1.5366 0.4028397 2.210548 
1 1 1    7   18   10 o   26.049   1.2151   6.7408   0.4591   7.4862   1.0100   6.1197   0.8417   27.361   1.7874   24.738   1.6464 2.622953 2.430139 
1 1 1    7   18   11 o   60.376   0.9752   36.467   0.8417   37.580   1.6735   35.342   1.6933   61.302   1.3501   59.449   1.4075 1.853352 1.950347 
1 1 1    7   18   12 o   34.286   1.4460   11.815   0.7006   11.338   1.6141   12.180   1.2378   33.672   2.3170   34.900   1.7305 -1.227474 2.891918 
1 1 1    7   18   13 o   17.292   2.2719   2.9977   0.5991   2.9113   1.3170   3.0697   1.0992   17.063   3.5003   17.521   2.8972 -0.4581375 4.543822 
1 1 1    7   18   14 o   17.656   3.5103   3.1043   0.9960   3.5154   2.1290   2.7430   1.8716   18.749   5.0086   16.562   4.9195 2.187374 7.020538 
1 1 1    7   18   15 o   16.922   3.6376   2.8230   0.9879   3.7332   2.2478   2.1092   1.7626   19.322   5.1347   14.523   5.1539 4.798382 7.275115 
1 1 1    7   18   16 o   41.114   1.7995   16.956   1.0641   16.349   2.3271   17.468   1.9607   40.434   2.7819   41.795   2.2832 -1.360813 3.598934 
1 1 1    7   18   17 o   16.740   2.8472   2.8012   0.7544   2.8420   1.5547   2.7628   1.4656   16.858   4.1100   16.622   3.9413 0.2366199 5.694407 
1 1 1    7   18   18 o   23.640   2.3536   5.5919   0.8416   5.4166   1.7032   5.7632   1.6636   23.274   3.4094   24.007   3.2455 -0.7330418 4.707139 
1 1 1    7   18   19 o   22.027   3.0174   4.8671   0.9888   4.7631   2.3766   4.9413   1.6933   21.824   4.8957   22.229   3.5287 -0.4046059 6.034840 
1 1 1    7   18   20 o   45.260   1.4809   20.412   0.9662   22.033   2.0696   18.993   1.8121   46.939   2.1551   43.581   2.0317 3.358421 2.961791 
1 1 1    7   18   21 o   68.096   1.0480   46.380   1.0199   47.096   2.0201   45.650   2.0597   68.626   1.4563   67.565   1.5074 1.061554 2.096015 
1 1 1    7   18   22 o   18.495   1.8393   3.4156   0.5142   3.7035   1.0695   3.1490   0.9902   19.244   2.6026   17.745   2.5997 1.499157 3.678610 
1 1 1    7   18   23 o   11.421   2.9429   1.3024   0.5611   1.4259   1.1685   1.1883   1.0794   11.941   4.1659   10.901   4.1579 1.040435 5.885812 
1 1 1    7   18   24 f   38.441   1.0940   14.734   0.6029   15.428   1.3071   14.141   1.1190   39.278   1.6301   37.604   1.4595 1.674389 2.188003 
1 1 1    7   18   25 o   33.484   1.4590   11.234   0.7101   10.635   1.4557   11.804   1.3863   32.612   2.1603   34.356   1.9616 -1.744835 2.917958 
1 1 1    7   18   26 o   35.850   1.4905   12.744   0.7559   13.626   1.7923   12.101   1.3071   36.913   2.3528   34.786   1.8306 2.126904 2.981081 
1 1 1    7   18   27 o   26.866   1.7820   7.2238   0.7075   7.0406   1.4557   7.3971   1.3764   26.534   2.6142   27.198   2.4225 -0.6634560 3.564095 
1 1 1    7   18   28 o   36.861   1.4210   13.601   0.7596   13.160   1.5547   14.022   1.4854   36.277   2.0830   37.446   1.9334 -1.168579 2.842003 
1 1 1    7   18   29 o   41.134   1.5415   16.950   0.9176   16.200   1.8914   17.656   1.7824   40.250   2.2847   42.019   2.0700 -1.769390 3.082970 
1 1 1    7   18   30 o   49.946   1.2883   24.960   0.9255   24.419   1.8914   25.479   1.8121   49.416   1.8780   50.477   1.7642 -1.060696 2.576701 
1 1 1    7   18   31 o   34.720   1.3971   12.054   0.7055   12.289   1.4259   11.823   1.3962   35.056   1.9780   34.385   1.9736 0.6702309 2.794261 
1 1 1    7   18   32 f   32.218   1.8230   10.370   0.8631   10.942   1.7824   9.8331   1.6735   33.079   2.5926   31.358   2.5636 1.721174 3.646061 
1 1 1    7   18   33 o   41.854   1.3615   17.516   0.8242   17.458   1.6240   17.577   1.6735   41.783   1.9002   41.925   1.9505 -0.1419563 2.723054 
1 1 1    7   18   34 o   42.478   1.5357   18.047   0.9456   19.023   1.9112   17.092   1.8716   43.615   2.1385   41.342   2.2047 2.272884 3.071497 
1 1 1    7   18   35 o   41.711   1.6163   17.407   0.9672   17.309   2.1290   17.488   1.7725   41.605   2.4845   41.818   2.0682 -0.2136612 3.232630 
1 1 1    7   18   36 o   44.078   1.6403   19.398   1.0473   20.290   2.1983   18.587   2.0003   45.044   2.3774   43.112   2.2606 1.932026 3.280619 
1 1 1    7   18   37 o   36.471   2.1095   13.277   1.1247   13.655   2.4360   12.952   2.0894   36.953   3.1609   35.989   2.7943 0.9638672 4.218926 
1 1 1    7   18   38 o   30.571   2.1187   9.3492   0.9605   9.0904   1.9310   9.6053   1.9112   30.150   3.0482   30.992   2.9435 -0.8421669 4.237382 
1 1 1    7   19    0 f   4.8750   9.7500   0.2377   1.9013   0.2377   1.9013   0.2377   1.9013   4.8750   9.7500   4.8750   9.7500 -0.000000 0.000000 
1 1 1    7   19    1 o   12.813   3.7478   1.7886   0.7643   0.8714   1.5745   2.6538   1.4854   9.3349   6.3044   16.291   4.0544 -6.955682 7.495589 
1 1 1    7   19    2 o   11.122   3.8138   1.4721   0.6317   2.0399   1.0596   0.6338   1.5646   14.282   3.3228   7.9609   6.8659 6.321625 7.627685 
1 1 1    7   19    3 o   11.314   4.7351   1.5376   0.8603   0.5248   1.9112   2.3667   1.5646   7.2445   8.3632   15.384   4.4434 -8.139502 9.470284 
1 1 1    7   19    4 o   37.173   1.5248   13.844   0.7949   13.655   1.8815   13.982   1.3764   36.953   2.4636   37.393   1.7973 -0.4395370 3.049539 
1 1 1    7   19    5 o   38.761   1.4814   14.800   0.7562   14.170   1.1883   15.903   2.0795   37.644   1.5466   39.879   2.5272 -2.235382 2.962874 
1 1 1    7   19    6 o   43.509   1.6749   18.878   1.0401   18.458   1.8617   19.409   2.3568   42.963   2.1145   44.055   2.5982 -1.092453 3.349897 
1 1 1    7   19    7 o   52.731   3.2871   27.806   3.5748   27.806   3.5748  ?   ?    52.731   3.2871  ?   ?       ?      ? 
1 1 1    7   19    8 o   80.725   1.3508   65.205   1.5523   64.504   3.2876   65.831   2.9410   80.315   2.0213   81.136   1.7926 -0.8218765 2.701645 
1 1 1    7   19    9 o   20.023   4.5685   4.0826   1.4415   3.5946   3.3767   4.4462   2.5152   18.959   7.4438   21.086   5.2985 -2.126608 9.136999 
1 1 1    7   19   10 o   73.267   2.0247   53.338   2.1060   57.018   4.7829   50.443   3.7629   75.510   3.1033   71.023   2.6014 4.487160 4.049404 
1 1 1    7   19   11 o   44.790   0.8793   20.067   0.5643   19.795   1.1487   20.330   1.1091   44.491   1.2727   45.088   1.2136 -0.5969315 1.758539 
1 1 1    7   19   12 o   24.628   1.7081   6.1094   0.6081   5.7335   1.3764   6.4069   1.0893   23.945   2.7197   25.312   2.0673 -1.367056 3.416223 
1 1 1    7   19   13 o   23.699   1.7699   5.5396   0.6065   6.1692   1.4557   5.0898   1.0398   24.838   2.7753   22.561   2.1973 2.277205 3.539829 
1 1 1    7   19   14 o   27.292   1.3926   7.4156   0.5545   8.4666   1.1883   6.4960   1.0398   29.097   1.9749   25.487   1.9641 3.610140 2.785287 
1 1 1    7   19   15 o   50.938   1.5835   25.827   1.1327   26.806   2.6637   25.103   1.9706   51.774   2.5115   50.102   1.9294 1.671837 3.167084 
1 1 1    7   19   16 o   31.675   1.5342   10.024   0.7098   9.1993   1.3764   10.903   1.4656   30.330   2.1900   33.019   2.1493 -2.688601 3.068491 
1 1 1    7   19   17 o   68.680   1.5018   47.196   1.4651   46.858   3.1985   47.482   2.7034   68.453   2.2977   68.907   1.9344 -0.4541702 3.003573 
1 1 1    7   19   18 o   25.045   2.8800   6.4160   1.0565   5.4265   2.4261   7.1792   1.8716   23.295   4.7276   26.794   3.2904 -3.499222 5.759974 
1 1 1    7   19   19 o   26.256   2.6999   6.7674   1.0266   7.6149   2.5845   6.2088   1.7032   27.595   4.3414   24.917   3.2108 2.677719 5.399761 
1 1 1    7   19   20 o   58.597   0.9802   34.336   0.8219   34.213   1.6339   34.460   1.6537   58.492   1.3804   58.703   1.3920 -0.2112389 1.960422 
1 1 1    7   19   21 o   26.831   1.6966   7.1928   0.6578   7.2486   1.5052   7.1495   1.1685   26.923   2.6635   26.739   2.1024 0.1845341 3.393287 
1 1 1    7   19   22 o   28.801   2.4063   8.2180   1.0283   9.3776   2.2974   7.2783   1.8617   30.623   3.5458   26.978   3.2540 3.644566 4.812615 
1 1 1    7   19   23 o   45.339   1.2067   20.569   0.7861   20.864   1.5151   20.250   1.6339   45.678   1.6294   45.000   1.7802 0.6770630 2.413301 
1 1 1    7   19   24 o   60.271   1.1322   36.320   0.9777   35.411   1.9310   37.253   1.9805   59.507   1.6009   61.035   1.6014 -1.527969 2.264394 
1 1 1    7   19   25 o   16.160   2.9487   2.6008   0.7565   3.1193   1.6240   2.1488   1.4160   17.661   4.1176   14.659   4.2220 3.002559 5.897435 
1 1 1    7   19   26 o   48.276   1.1343   23.305   0.7872   23.231   1.5745   23.380   1.5745   48.199   1.6066   48.352   1.6016 -0.1538429 2.268514 
1 1 1    7   19   27 o   12.587   3.1628   1.5882   0.6478   1.5547   1.4854   1.6141   1.1487   12.469   4.9670   12.705   3.9169 -0.2360210 6.325621 
1 1 1    7   19   28 f   26.251   1.6904   6.8835   0.6553   7.4466   1.3566   6.3573   1.2675   27.288   2.3818   25.214   2.3994 2.074699 3.380797 
1 1 1    7   19   29 o   25.864   1.9232   6.7726   0.7284   7.6843   1.3863   5.7632   1.5349   27.721   2.3969   24.007   3.0083 3.713844 3.846431 
1 1 1    7   19   30 o   37.371   2.0744   14.019   1.1307   13.190   2.3865   14.764   2.1488   36.318   3.1490   38.425   2.7012 -2.106541 4.148830 
1 1 1    7   19   31 o   24.128   2.7012   5.8298   0.9909   5.6543   2.0696   5.9910   1.9013   23.779   4.0131   24.476   3.6167 -0.6977119 5.402369 
1 1 1    7   19   32 o   19.520   2.9804   3.7436   0.8799   4.2481   2.1587   3.3965   1.4854   20.611   4.7008   18.430   3.6653 2.181334 5.960861 
1 1 1    7   19   33 o   30.671   2.3233   9.3938   1.0351   9.5063   2.3964   9.3083   1.8220   30.832   3.6680   30.509   2.8527 0.3228607 4.646691 
1 1 1    7   19   34 o   12.389   23.792   0.0000   0.0000  ?   ?    1.5349   11.556  ?   ?    12.389   23.792      ?      ? 
1 1 1    7   20    0 o   16.472   6.3505   2.7133   2.4954   2.7133   2.4954   2.7133   2.4954   16.472   6.3505   16.472   6.3505 -0.000000 0.000000 
1 1 1    7   20    1 o   15.887   2.3628   2.5182   0.5844   2.6340   1.2477   2.4162   1.0992   16.230   3.4724   15.544   3.2052 0.6856375 4.725557 
1 1 1    7   20    2 o   26.448   3.9825   7.1034   1.5852   6.3474   3.6837   7.6744   2.7826   25.194   6.4778   27.703   4.6346 -2.508514 7.965014 
1 1 1    7   20    3 o   26.818   2.0521   7.2576   0.8096   8.0110   1.5349   6.4168   1.7131   28.304   2.5927   25.331   3.1816 2.972469 4.104223 
1 1 1    7   20    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20    5 o   65.869   1.3833   43.369   1.2894   43.204   2.3469   43.571   2.8618   65.730   1.7616   66.008   2.1333 -0.2781143 2.766636 
1 1 1    7   20    6 o   27.160   2.3265   7.3922   0.9281   7.2486   2.0993   7.5060   1.6636   26.923   3.6511   27.397   2.8843 -0.4739723 4.652936 
1 1 1    7   20    7 o   26.259   1.7368   6.9110   0.6733   7.4664   1.3368   6.3474   1.3566   27.325   2.3455   25.194   2.5621 2.130610 3.473568 
1 1 1    7   20    8 o   39.195   2.3828   15.310   1.3000   15.626   3.2678   15.101   2.1587   39.530   3.9373   38.860   2.6848 0.6695099 4.765519 
1 1 1    7   20    9 o   66.798   3.1359   44.620   4.2877   44.620   4.2877  ?   ?    66.798   3.1359  ?   ?       ?      ? 
1 1 1    7   20   10 o   40.711   2.0559   16.377   1.1893   17.953   2.8519   15.250   2.0399   42.371   3.2414   39.051   2.5299 3.320183 4.111813 
1 1 1    7   20   11 o   26.448   1.6224   7.1815   0.6082   8.3576   1.1091   5.7533   1.3467   28.910   1.8584   23.986   2.6598 4.923534 3.244769 
1 1 1    7   20   12 o   41.949   2.1377   17.470   1.2657   18.399   3.0598   16.814   2.1587   42.894   3.4297   41.005   2.5528 1.888447 4.275435 
1 1 1    7   20   13 o   23.954   2.0802   5.7292   0.7362   5.8226   1.6537   5.6543   1.3269   24.130   3.2128   23.779   2.6432 0.3513775 4.160351 
1 1 1    7   20   14 o   27.895   2.9081   7.7453   1.1988   8.0408   2.8123   7.5258   2.0894   28.356   4.5877   27.433   3.5752 0.9229794 5.816294 
1 1 1    7   20   15 o   14.150   3.3524   2.0294   0.7508   1.8518   1.7824   2.1587   1.2972   13.608   5.4556   14.693   3.8976 -1.084697 6.704840 
1 1 1    7   20   16 f   29.766   1.4712   8.8420   0.6396   9.3776   1.3467   8.3576   1.2180   30.623   2.1252   28.910   2.0349 1.713264 2.942323 
1 1 1    7   20   17 o   45.994   2.0391   21.100   1.3248   21.528   3.1292   20.785   2.2974   46.398   3.2577   45.591   2.4535 0.8073616 4.078293 
1 1 1    7   20   18 o   21.236   3.0996   4.5377   1.0152   4.8423   1.9013   4.1887   2.1785   22.005   3.9632   20.466   4.7670 1.538816 6.199298 
1 1 1    7   20   19 o   27.465   1.9529   7.4955   0.7893   6.9515   1.4358   8.1596   1.7527   26.366   2.5952   28.565   2.9188 -2.199306 3.905738 
1 1 1    7   20   20 o   17.348   2.5913   3.0198   0.6902   2.9212   1.5448   3.0995   1.2477   17.092   4.0413   17.605   3.2446 -0.5137177 5.182624 
1 1 1    7   20   21 o   27.801   2.6254   7.7912   1.0793   7.1891   2.3865   8.2883   1.9706   26.813   4.1319   28.789   3.2401 -1.976847 5.250799 
1 1 1    7   20   22 o   40.562   1.5344   16.454   0.9035   16.587   1.7923   16.319   1.8220   40.727   2.1440   40.397   2.1955 0.3295784 3.068724 
1 1 1    7   20   23 o   41.333   1.6724   17.133   0.9863   16.656   2.2082   17.517   1.7824   40.812   2.6212   41.854   2.0778 -1.042164 3.344850 
1 1 1    7   20   24 o   47.682   1.6695   22.732   1.1534   23.409   2.3370   22.072   2.2776   48.383   2.3576   46.981   2.3644 1.401806 3.338974 
1 1 1    7   20   25 o   15.758   4.0944   2.7754   0.9794   1.1685   2.0201   4.2877   1.9013   10.810   7.0469   20.707   4.1708 -9.897219 8.188727 
1 1 1    7   20   26 o   30.779   1.6439   9.4600   0.7411   9.8331   1.5547   9.1201   1.4160   31.358   2.3880   30.200   2.2599 1.158228 3.287831 
1 1 1    7   20   27 o   36.569   1.4160   13.371   0.7450   13.398   1.6240   13.348   1.3764   36.603   2.1549   36.536   1.8375 0.6769562E-01 2.831984 
1 1 1    7   20   28 o   9.2148   8.6813   1.2559   1.3068  -0.9506   2.6538   3.3965   2.5746   0.0000   16.291   18.430   6.0063 -18.42966 17.36260 
1 1 1    7   21    0 o   32.808   2.0062   10.764   1.3566   10.764   1.3566   10.764   1.3566   32.808   2.0062   32.808   2.0062 -0.000000 0.000000 
1 1 1    7   21    1 o   29.390   1.9889   8.6526   0.8619   8.9023   1.6438   8.3774   1.8121   29.837   2.6380   28.944   2.9773 0.8928604 3.977897 
1 1 1    7   21    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   21    3 o   8.0228   8.5391   0.0000   0.0000  ?   ?    0.6437   2.0993  ?   ?    8.0228   8.5391      ?      ? 
1 1 1    7   21    4 o   8.3554   11.735   1.6214   1.9298   2.7925   3.1787  -0.1881   4.9116   16.711   7.7252   0.0000   22.162 16.71071 23.46995 
1 1 1    7   21    5 o   14.838   3.3623   2.3064   0.7835   1.5547   1.6834   2.9608   1.4656   12.469   5.5260   17.207   3.8319 -4.738358 6.724614 
1 1 1    7   21    6 o   26.572   1.4206   7.0821   0.5518   7.5951   1.0794   6.5455   1.1289   27.559   1.8932   25.584   2.1185 1.975134 2.841178 
1 1 1    7   21    7 o   12.666   5.6658   1.7176   1.2647   2.8717   2.7034   0.7031   2.3766   16.946   6.6655   8.3849   9.1640 8.561152 11.33169 
1 1 1    7   21    8 o   9.8830   5.0618   1.0755   0.9043   0.5743   2.0102   1.4854   1.6438   7.5785   8.4979   12.188   5.5019 -4.609018 10.12353 
1 1 1    7   21    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   21   10 o   31.836   3.7993   9.9254   1.8142   8.3774   3.1292   12.061   4.3174   28.944   4.9776   34.729   5.7413 -5.785339 7.598617 
1 1 1    7   21   11 o   12.686   3.0133   1.6623   0.6138   2.1884   1.2081   1.1190   1.2477   14.793   3.6363   10.578   4.8059 4.215202 6.026527 
1 1 1    7   21   12 o   7.6436   10.321   0.4614   1.7249  -1.4854   3.5154   2.3370   3.3866   0.0000   18.749   15.287   8.6369 -15.28714 20.64294 
1 1 1    7   21   13 o   17.596   4.4118   3.0511   1.2681   3.5154   2.9608   2.7034   2.2181   18.749   6.6990   16.442   5.7426 2.307390 8.823503 
1 1 1    7   21   14 o   26.445   2.1256   7.0741   0.8161   6.4069   1.8418   7.6050   1.4656   25.312   3.4088   27.577   2.5402 -2.265482 4.251166 
1 1 1    7   21   15 o   42.351   2.2588   17.881   1.3709   18.359   3.1688   17.517   2.4162   42.847   3.5506   41.854   2.7933 0.9937325 4.517651 
1 1 1    7   21   16 o   48.357   2.1430   23.329   1.4369   23.677   3.5451   23.092   2.4162   48.659   3.5158   48.055   2.4515 0.6040993 4.286067 
1 1 1    7   21   17 o   22.147   2.7922   5.3179   0.7816   6.1098   1.1982   3.8322   2.2478   24.718   2.3153   19.576   5.0817 5.141893 5.584310 
1 1 1    7   21   18 o   39.454   1.2217   15.553   0.6925   15.359   1.2972   15.775   1.4854   39.190   1.6215   39.717   1.8279 -0.5270767 2.443419 
1 1 1    7   21   19 o   21.055   2.8269   4.4363   0.9209   4.6739   1.8418   4.1986   1.8418   21.619   3.9067   20.491   4.0868 1.128752 5.653744 
1 1 1    7   21   20 o   2.7252   9.2960  -0.9378   1.1194  -2.4558   2.4954   0.2971   2.0300   0.0000   15.797   5.4504   9.8043 -5.450432 18.59206 
1 1 1    7   22    0 f   17.034   7.8243   2.9014   3.2777   2.9014   3.2777   2.9014   3.2777   17.034   7.8243   17.034   7.8243 -0.000000 0.000000 
1 1 1    7   22    1 o   20.854   4.2488   4.3580   1.4301   4.1095   2.9311   4.5947   2.7925   20.272   6.2622   21.435   5.7441 -1.163391 8.497677 
1 1 1    7   22    2 o   21.800   2.0146   4.7430   0.6569   4.6244   1.2180   4.8819   1.4259   21.504   2.6666   22.095   3.0204 -0.5905190 4.029113 
1 1 1    7   22    3 o   33.876   2.3560   11.399   1.1499   12.012   2.7232   10.952   1.9904   34.658   3.7281   33.094   2.8817 1.563885 4.712026 
1 1 1    7   22    4 o   10.723   8.2471   1.1995   1.6425   1.0199   5.0007   1.2873   2.4459   10.099   14.438   11.346   7.9755 -1.246734 16.49421 
1 1 1    7   22    5 o   38.591   4.1040   15.310   2.2476   12.992   5.4760   16.923   3.8124   36.044   6.9300   41.138   4.3986 -5.093475 8.208097 
1 1 1    7   22    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0    0 o  364.682   4.7414  1329.93   34.807  1329.93   34.807  1329.93   34.807  364.682   4.7414  364.682   4.7414 -0.000000 0.000000 
1 1 1    8    0    1 o  256.064   2.7560  655.688   14.190  655.688   14.190  655.688   14.190  256.064   2.7560  256.064   2.7560 -0.000000 0.000000 
1 1 1    8    0    2 o  162.928   1.8012  265.454   5.9018  265.454   5.9018  265.454   5.9018  162.928   1.8012  162.928   1.8012 -0.000000 0.000000 
1 1 1    8    0    3 o  141.309   1.6131  199.682   4.5848  199.682   4.5848  199.682   4.5848  141.309   1.6131  141.309   1.6131 -0.000000 0.000000 
1 1 1    8    0    4 o   93.773   1.6331   87.933   3.0896   87.933   3.0896   87.933   3.0896   93.773   1.6331   93.773   1.6331 -0.000000 0.000000 
1 1 1    8    0    5 o  360.692   4.6672  1300.99   33.886  1300.99   33.886  1300.99   33.886  360.692   4.6672  360.692   4.6672 -0.000000 0.000000 
1 1 1    8    0    6 o   67.814   0.9282   45.987   1.2675   45.987   1.2675   45.987   1.2675   67.814   0.9282   67.814   0.9282 -0.000000 0.000000 
1 1 1    8    0    7 o  180.062   2.0289  324.224   7.3476  324.224   7.3476  324.224   7.3476  180.062   2.0289  180.062   2.0289 -0.000000 0.000000 
1 1 1    8    0    8 o  232.806   2.5193  541.988   11.794  541.988   11.794  541.988   11.794  232.806   2.5193  232.806   2.5193 -0.000000 0.000000 
1 1 1    8    0    9 o   37.419   0.7857   14.002   0.5941   14.002   0.5941   14.002   0.5941   37.419   0.7857   37.419   0.7857 -0.000000 0.000000 
1 1 1    8    0   10 o  261.927   2.8371  686.058   14.943  686.058   14.943  686.058   14.943  261.927   2.8371  261.927   2.8371 -0.000000 0.000000 
1 1 1    8    0   11 o   35.421   2.1964   12.546   1.6042   12.546   1.6042   12.546   1.6042   35.421   2.1964   35.421   2.1964 -0.000000 0.000000 
1 1 1    8    0   12 o  156.700   2.4486  245.550   7.7338  245.550   7.7338  245.550   7.7338  156.700   2.4486  156.700   2.4486 -0.000000 0.000000 
1 1 1    8    0   13 o  417.545   4.8560  1743.44   40.788  1743.44   40.788  1743.44   40.788  417.545   4.8560  417.545   4.8560 -0.000000 0.000000 
1 1 1    8    0   14 o   74.838   2.2230   56.008   3.3767   56.008   3.3767   56.008   3.3767   74.838   2.2230   74.838   2.2230 -0.000000 0.000000 
1 1 1    8    0   15 o  507.673   4.6686  2577.32   47.621  2577.32   47.621  2577.32   47.621  507.673   4.6686  507.673   4.6686 -0.000000 0.000000 
1 1 1    8    0   16 o   14.386   2.8209   2.0696   0.8912   2.0696   0.8912   2.0696   0.8912   14.386   2.8209   14.386   2.8209 -0.000000 0.000000 
1 1 1    8    0   17 o  364.218   3.4044  1326.55   24.914  1326.55   24.914  1326.55   24.914  364.218   3.4044  364.218   3.4044 -0.000000 0.000000 
1 1 1    8    0   18 o  299.483   3.3081  896.900   19.924  896.900   19.924  896.900   19.924  299.483   3.3081  299.483   3.3081 -0.000000 0.000000 
1 1 1    8    0   19 o   60.685   1.6104   36.827   1.9805   36.827   1.9805   36.827   1.9805   60.685   1.6104   60.685   1.6104 -0.000000 0.000000 
1 1 1    8    0   20 o  213.543   2.4598  456.006   10.566  456.006   10.566  456.006   10.566  213.543   2.4598  213.543   2.4598 -0.000000 0.000000 
1 1 1    8    0   21 o   87.801   1.9189   77.090   3.4064   77.090   3.4064   77.090   3.4064   87.801   1.9189   87.801   1.9189 -0.000000 0.000000 
1 1 1    8    0   22 o  129.038   1.7266  166.509   4.4858  166.509   4.4858  166.509   4.4858  129.038   1.7266  129.038   1.7266 -0.000000 0.000000 
1 1 1    8    0   23 o  189.894   2.2112  360.596   8.4468  360.596   8.4468  360.596   8.4468  189.894   2.2112  189.894   2.2112 -0.000000 0.000000 
1 1 1    8    0   24 o  116.551   1.6954  135.841   3.9808  135.841   3.9808  135.841   3.9808  116.551   1.6954  116.551   1.6954 -0.000000 0.000000 
1 1 1    8    0   25 o  196.634   2.3279  386.649   9.2092  386.649   9.2092  386.649   9.2092  196.634   2.3279  196.634   2.3279 -0.000000 0.000000 
1 1 1    8    0   26 o  113.018   1.4841  127.731   3.3767  127.731   3.3767  127.731   3.3767  113.018   1.4841  113.018   1.4841 -0.000000 0.000000 
1 1 1    8    0   27 o   85.966   2.1221   73.902   3.6936   73.902   3.6936   73.902   3.6936   85.966   2.1221   85.966   2.1221 -0.000000 0.000000 
1 1 1    8    0   28 o   64.283   1.3190   41.323   1.7131   41.323   1.7131   41.323   1.7131   64.283   1.3190   64.283   1.3190 -0.000000 0.000000 
1 1 1    8    0   29 o   70.167   1.4319   49.235   2.0300   49.235   2.0300   49.235   2.0300   70.167   1.4319   70.167   1.4319 -0.000000 0.000000 
1 1 1    8    0   30 o  163.731   2.5416  268.078   8.3873  268.078   8.3873  268.078   8.3873  163.731   2.5416  163.731   2.5416 -0.000000 0.000000 
1 1 1    8    0   31 o  111.136   1.5748  123.513   3.5253  123.513   3.5253  123.513   3.5253  111.136   1.5748  111.136   1.5748 -0.000000 0.000000 
1 1 1    8    0   32 o   28.478   2.4663   8.1101   1.4656   8.1101   1.4656   8.1101   1.4656   28.478   2.4663   28.478   2.4663 -0.000000 0.000000 
1 1 1    8    0   33 o   0.0000   13.498  -3.1589   1.8220  -3.1589   1.8220  -3.1589   1.8220   0.0000   13.498   0.0000   13.498 -0.000000 0.000000 
1 1 1    8    0   34 o   47.276   2.1204   22.350   2.0498   22.350   2.0498   22.350   2.0498   47.276   2.1204   47.276   2.1204 -0.000000 0.000000 
1 1 1    8    0   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   37 o   39.127   2.7032   15.309   2.1884   15.309   2.1884   15.309   2.1884   39.127   2.7032   39.127   2.7032 -0.000000 0.000000 
1 1 1    8    0   38 o  239.004   2.7313  571.230   13.131  571.230   13.131  571.230   13.131  239.004   2.7313  239.004   2.7313 -0.000000 0.000000 
1 1 1    8    0   39 o  251.331   3.0391  631.674   15.369  631.674   15.369  631.674   15.369  251.331   3.0391  251.331   3.0391 -0.000000 0.000000 
1 1 1    8    0   40 o  260.923   3.0036  680.810   15.765  680.810   15.765  680.810   15.765  260.923   3.0036  260.923   3.0036 -0.000000 0.000000 
1 1 1    8    0   41 o  141.326   2.0763  199.732   5.9117  199.732   5.9117  199.732   5.9117  141.326   2.0763  141.326   2.0763 -0.000000 0.000000 
1 1 1    8    0   42 o   73.819   2.0638   54.493   3.0896   54.493   3.0896   54.493   3.0896   73.819   2.0638   73.819   2.0638 -0.000000 0.000000 
1 1 1    8    0   43 o  102.588   1.7277  105.243   3.5748  105.243   3.5748  105.243   3.5748  102.588   1.7277  102.588   1.7277 -0.000000 0.000000 
1 1 1    8    0   44 o   98.691   1.8391   97.400   3.6639   97.400   3.6639   97.400   3.6639   98.691   1.8391   98.691   1.8391 -0.000000 0.000000 
1 1 1    8    0   45 o   99.371   1.9832   98.747   3.9808   98.747   3.9808   98.747   3.9808   99.371   1.9832   99.371   1.9832 -0.000000 0.000000 
1 1 1    8    0   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   48 o   47.150   2.3464   22.231   2.2677   22.231   2.2677   22.231   2.2677   47.150   2.3464   47.150   2.3464 -0.000000 0.000000 
1 1 1    8    0   49 o   74.759   2.2317   55.889   3.3866   55.889   3.3866   55.889   3.3866   74.759   2.2317   74.759   2.2317 -0.000000 0.000000 
1 1 1    8    0   50 o  219.154   2.8038  480.286   12.368  480.286   12.368  480.286   12.368  219.154   2.8038  219.154   2.8038 -0.000000 0.000000 
1 1 1    8    0   51 o   10.901   8.8264   1.1883   2.7034   1.1883   2.7034   1.1883   2.7034   10.901   8.8264   10.901   8.8264 -0.000000 0.000000 
1 1 1    8    0   52 o  165.047   2.4684  272.405   8.2091  272.405   8.2091  272.405   8.2091  165.047   2.4684  165.047   2.4684 -0.000000 0.000000 
1 1 1    8    0   53 o   41.889   3.1882   17.547   2.7727   17.547   2.7727   17.547   2.7727   41.889   3.1882   41.889   3.1882 -0.000000 0.000000 
1 1 1    8    0   54 o   24.878   5.7936   6.1890   3.2183   6.1890   3.2183   6.1890   3.2183   24.878   5.7936   24.878   5.7936 -0.000000 0.000000 
1 1 1    8    0   55 o   26.366   5.3688   6.9515   3.1193   6.9515   3.1193   6.9515   3.1193   26.366   5.3688   26.366   5.3688 -0.000000 0.000000 
1 1 1    8    0   56 o  119.035   2.1967  141.693   5.2780  141.693   5.2780  141.693   5.2780  119.035   2.1967  119.035   2.1967 -0.000000 0.000000 
1 1 1    8    0   57 o   79.534   2.4463   63.257   3.9511   63.257   3.9511   63.257   3.9511   79.534   2.4463   79.534   2.4463 -0.000000 0.000000 
1 1 1    8    0   58 o   28.686   4.4228   8.2289   2.7331   8.2289   2.7331   8.2289   2.7331   28.686   4.4228   28.686   4.4228 -0.000000 0.000000 
1 1 1    8    0   59 o   56.010   2.9710   31.371   3.4163   31.371   3.4163   31.371   3.4163   56.010   2.9710   56.010   2.9710 -0.000000 0.000000 
1 1 1    8    0   60 o   45.044   3.5021   20.290   3.2777   20.290   3.2777   20.290   3.2777   45.044   3.5021   45.044   3.5021 -0.000000 0.000000 
1 1 1    8    0   61 o   37.958   3.6824   14.408   2.9311   14.408   2.9311   14.408   2.9311   37.958   3.6824   37.958   3.6824 -0.000000 0.000000 
1 1 1    8    0   62 o   9.1203   14.089   0.8318   4.5551   0.8318   4.5551   0.8318   4.5551   9.1203   14.089   9.1203   14.089 -0.000000 0.000000 
1 1 1    8    0   63 f   0.0000   21.203  -1.7824   4.4957  -1.7824   4.4957  -1.7824   4.4957   0.0000   21.203   0.0000   21.203 -0.000000 0.000000 
1 1 1    8    0   64 o   44.480   4.0663   19.785   3.7827   19.785   3.7827   19.785   3.7827   44.480   4.0663   44.480   4.0663 -0.000000 0.000000 
1 1 1    8    1    0 o  366.701   3.8668  1344.70   28.509  1344.70   28.509  1344.70   28.509  366.701   3.8668  366.701   3.8668 -0.000000 0.000000 
1 1 1    8    1    1 o  159.087   1.5127  253.085   3.4262  253.303   6.8723  252.868   6.8327  159.155   2.1445  159.018   2.1341 0.1369476 3.025440 
1 1 1    8    1    2 o  213.579   1.6264  456.156   4.9388  457.016   9.9123  455.303   9.8430  213.779   2.3059  213.378   2.2941 0.4010620 3.252735 
1 1 1    8    1    3 o  262.520   1.9911  689.063   7.4299  681.097   14.626  697.288   15.101  260.978   2.7872  264.062   2.8441 -3.083679 3.982145 
1 1 1    8    1    4 o  193.656   1.5201  375.026   4.1862  376.440   8.3873  373.618   8.3576  194.021   2.1495  193.292   2.1500 0.7286682 3.040213 
1 1 1    8    1    5 o  206.870   1.5999  427.951   4.7061  426.348   9.4073  429.556   9.4172  206.482   2.2656  207.257   2.2595 -0.7754669 3.199734 
1 1 1    8    1    6 f  109.295   0.9653  119.496   1.4992  120.908   2.9212  118.007   3.0796  109.958   1.3204  108.631   1.4084 1.327332 1.930519 
1 1 1    8    1    7 o   97.590   0.9761   95.230   1.3565   96.241   2.7430   94.241   2.6836   98.103   1.3882   97.078   1.3725 1.024841 1.952104 
1 1 1    8    1    8 o   70.039   0.7811   49.055   0.7798   48.542   1.5547   49.571   1.5646   69.672   1.1069   70.407   1.1025 -0.7351990 1.562276 
1 1 1    8    1    9 o  185.971   1.6756  346.062   4.4302  336.573   9.0013  355.259   8.7240  183.459   2.4370  188.483   2.3002 -5.023849 3.351145 
1 1 1    8    1   10 o   95.208   0.7915   90.646   1.0719   90.340   2.1389   90.954   2.1488   95.047   1.1186   95.370   1.1200 -0.3224258 1.582933 
1 1 1    8    1   11 o  206.841   1.6835  426.929   4.9205  414.584   9.1498  441.291   10.645  203.613   2.2346  210.069   2.5186 -6.455856 3.367022 
1 1 1    8    1   12 o  347.491   2.4417  1207.49   12.059  1210.78   24.182  1204.22   24.053  347.962   3.4576  347.019   3.4485 0.9432373 4.883350 
1 1 1    8    1   13 o  181.964   1.3570  331.112   3.5104  329.602   7.0208  332.622   7.0208  181.549   1.9234  182.379   1.9147 -0.8298950 2.713970 
1 1 1    8    1   14 o  140.353   1.5950  195.973   3.1766  221.636   6.8525  173.797   5.9216  148.874   2.2839  131.832   2.2271 17.04219 3.190009 
1 1 1    8    1   15 o   66.335   1.2090   43.986   1.1476   43.323   2.2280   44.690   2.3667   65.820   1.6713   66.850   1.7473 -1.030022 2.417911 
1 1 1    8    1   16 o  120.570   1.0447  145.370   1.7923  145.753   3.6045  144.991   3.5649  120.728   1.4837  120.412   1.4713 0.3162003 2.089500 
1 1 1    8    1   17 o  141.212   1.2407  199.410   2.4926  199.365   5.0403  199.454   4.9314  141.197   1.7737  141.228   1.7352 -0.3155518E-01 2.481354 
1 1 1    8    1   18 o  200.695   1.5985  402.747   4.5620  408.959   9.2191  396.661   9.0310  202.227   2.2667  199.163   2.2545 3.064041 3.196960 
1 1 1    8    1   19 o  109.026   1.0037  118.882   1.5565  118.195   3.1787  119.542   3.0499  108.718   1.4522  109.335   1.3860 -0.6176147 2.007440 
1 1 1    8    1   20 o   76.582   0.9115   58.661   0.9951   59.583   1.9706   57.721   2.0102   77.190   1.2661   75.974   1.3116 1.215454 1.822981 
1 1 1    8    1   21 o  118.323   1.0307  139.998   1.7352  139.327   3.4361  140.684   3.5055  118.037   1.4467  118.610   1.4686 -0.5732651 2.061486 
1 1 1    8    1   22 o  140.423   1.2721  197.184   2.5424  196.454   5.0700  197.919   5.0997  140.162   1.7971  140.684   1.8010 -0.5218201 2.544219 
1 1 1    8    1   23 o   69.126   1.0800   47.775   1.0657   47.532   2.0597   48.037   2.2082   68.943   1.4779   69.308   1.5752 -0.3652954 2.159947 
1 1 1    8    1   24 o  162.541   1.4416  264.189   3.3345  260.978   6.6346  267.434   6.7039  161.548   2.0406  163.534   2.0370 -1.986069 2.883283 
1 1 1    8    1   25 o  128.507   1.2985  165.141   2.3765  162.439   4.7333  167.866   4.7730  127.452   1.8436  129.563   1.8290 -2.111366 2.596957 
1 1 1    8    1   26 o   64.338   0.9173   41.447   0.8416   39.293   1.7032   43.551   1.6636   62.684   1.3442   65.993   1.2486 -3.309090 1.834622 
1 1 1    8    1   27 o  142.422   1.2933  202.794   2.6210  198.405   5.1592  207.327   5.3275  140.856   1.8196  143.988   1.8382 -3.132263 2.586518 
1 1 1    8    1   28 o   58.520   1.0194   34.244   0.8540   33.817   1.6933   34.678   1.7230   58.152   1.4381   58.888   1.4452 -0.7360802 2.038857 
1 1 1    8    1   29 o  141.297   1.3736  199.554   2.7509  197.959   5.1988  201.346   5.8424  140.698   1.8355  141.896   2.0440 -1.198410 2.747171 
1 1 1    8    1   30 o  111.703   1.1498  124.786   1.8294  123.315   3.6738  126.246   3.6441  111.047   1.6420  112.359   1.6101 -1.312012 2.299697 
1 1 1    8    1   31 o   33.060   1.6352   10.854   0.7852   9.8628   1.4358   12.051   1.7329   31.405   2.2084   34.715   2.4121 -3.309788 3.270362 
1 1 1    8    1   32 o   64.810   1.0572   41.942   0.9783   40.283   1.8716   43.759   2.0498   63.469   1.4576   66.150   1.5316 -2.681499 2.114377 
1 1 1    8    1   33 f   0.0000   10.281  -1.5168   1.0529  -1.7626   1.9805  -1.2378   2.2478   0.0000   14.073   0.0000   14.993 0.000000 20.56289 
1 1 1    8    1   34 o   86.304   1.2311   74.490   1.5175   75.288   3.0202   73.684   3.0499   86.769   1.7233   85.839   1.7585 0.9293823 2.462138 
1 1 1    8    1   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   36 o  324.632   3.6943  1056.15   15.798  1043.86   40.838  1063.90   25.766  323.089   6.2592  326.176   3.9261 -3.086945 7.388656 
1 1 1    8    1   37 o  101.347   1.1804  102.707   1.7054  102.272   3.3668  103.153   3.4559  101.130   1.6511  101.564   1.6873 -0.4347992 2.360789 
1 1 1    8    1   38 o  168.759   1.5131  284.779   3.6339  282.803   7.1990  286.793   7.3377  168.167   2.1270  169.350   2.1527 -1.182358 3.026284 
1 1 1    8    1   39 o  248.870   2.0852  619.367   7.3822  621.455   14.755  617.276   14.774  249.290   2.9420  248.451   2.9557 0.8395538 4.170305 
1 1 1    8    1   40 o  176.221   1.5970  310.513   4.0050  313.352   8.1002  307.737   7.9219  177.017   2.2734  175.424   2.2436 1.593079 3.194031 
1 1 1    8    1   41 o  296.532   2.4427  879.299   10.303  876.541   20.498  882.086   20.716  296.064   3.4417  296.999   3.4673 -0.9350281 4.885448 
1 1 1    8    1   42 o  128.077   1.3256  164.014   2.4182  161.459   4.7730  166.638   4.9017  127.066   1.8645  129.088   1.8848 -2.021812 2.651179 
1 1 1    8    1   43 o   82.354   1.3781   67.817   1.6238   68.178   3.2876   67.465   3.2084   82.570   1.9674   82.137   1.9304 0.4328766 2.756239 
1 1 1    8    1   44 o   56.663   1.4779   32.114   1.2056   30.678   2.3964   33.569   2.4261   55.387   2.1226   57.939   2.0571 -2.551487 2.955900 
1 1 1    8    1   45 o   61.699   1.6430   38.062   1.4603   37.500   2.8816   38.639   2.9608   61.238   2.3093   62.160   2.3376 -0.9228477 3.285917 
1 1 1    8    1   46 o   78.665   3.8102   61.876   4.3804   57.880   8.6052   66.019   8.9221   76.079   5.4596   81.252   5.3164 -5.173668 7.620443 
1 1 1    8    1   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   48 o   64.547   1.4470   41.660   1.3416   41.313   2.6538   42.016   2.7133   64.275   2.0323   64.820   2.0602 -0.5446091 2.893903 
1 1 1    8    1   49 o  113.641   1.4624  129.144   2.3716  128.702   4.7631  129.583   4.7234  113.447   2.0802  113.835   2.0561 -0.3877716 2.924861 
1 1 1    8    1   50 o  113.266   1.5023  128.308   2.4284  126.919   4.9017  129.672   4.8126  112.658   2.1549  113.874   2.0939 -1.215225 3.004612 
1 1 1    8    1   51 o  111.206   1.5249  123.680   2.4211  125.820   4.8324  121.532   4.8522  112.170   2.1338  110.242   2.1792 1.927841 3.049863 
1 1 1    8    1   52 o   59.510   1.8620   35.404   1.6009   34.906   3.1292   35.926   3.2777   59.081   2.5914   59.938   2.6746 -0.8569565 3.724024 
1 1 1    8    1   53 o   89.585   1.5647   80.264   2.0025   80.516   3.8619   79.992   4.1590   89.731   2.1267   89.438   2.2956 0.2929230 3.129366 
1 1 1    8    1   54 o   54.389   1.9906   29.596   1.5685   30.083   3.0598   29.083   3.2183   54.848   2.7218   53.929   2.9055 0.9194374 3.981272 
1 1 1    8    1   55 o   57.808   2.0105   33.399   1.6822   30.955   3.2777   35.975   3.4559   55.637   2.8715   59.980   2.8149 -4.342384 4.021077 
1 1 1    8    1   56 o   13.881   7.1983   2.2650   1.7502   3.8718   3.4955   0.6536   3.5055   19.677   7.4659   8.0843   12.309 11.59269 14.39654 
1 1 1    8    1   57 o   53.460   2.4184   28.585   1.8864   27.925   3.7827   29.242   3.7629   52.844   3.4655   54.076   3.3740 -1.231785 4.836725 
1 1 1    8    1   58 o  118.744   1.6791  141.039   2.8467  143.783   5.6444  138.247   5.7434  119.910   2.3309  117.579   2.4175 2.330833 3.358219 
1 1 1    8    1   59 o   24.651   4.8244   6.0845   1.9107   6.7633   3.8817   5.4265   3.7629   26.006   6.6204   23.295   7.0192 2.711540 9.648752 
1 1 1    8    1   60 o   43.088   2.9636   18.629   1.8842   19.825   3.6441   17.349   3.9015   44.525   3.9197   41.652   4.4462 2.872696 5.927251 
1 1 1    8    1   61 o   74.292   2.3029   55.229   2.4706   57.434   4.9116   52.998   4.9710   75.785   3.1740   72.799   3.3377 2.985687 4.605899 
1 1 1    8    1   62 o   34.627   3.9555   12.031   2.0771   11.427   4.4165   12.566   3.9214   33.804   5.9999   35.449   5.1560 -1.644367 7.910999 
1 1 1    8    1   63 o   30.311   4.8429   9.2960   2.2833   7.6942   4.6937   10.813   4.4462   27.738   7.4581   32.884   6.1798 -5.145411 9.685699 
1 1 1    8    1   64 o   48.708   3.3582   23.723   2.4258   24.033   4.9017   23.419   4.8027   49.024   4.7675   48.393   4.7309 0.6302261 6.716411 
1 1 1    8    2    0 o   20.850   0.9292   4.3472   0.3961   4.3472   0.3961   4.3472   0.3961   20.850   0.9292   20.850   0.9292 -0.000000 0.000000 
1 1 1    8    2    1 o  212.586   1.5448  452.174   4.6610  460.165   9.0904  443.766   9.5657  214.514   2.1085  210.658   2.2583 3.856888 3.089618 
1 1 1    8    2    2 o  335.460   2.1604  1125.33   10.296  1128.03   20.647  1122.64   20.538  335.862   3.0597  335.058   3.0509 0.8043823 4.320864 
1 1 1    8    2    3 o  193.354   1.7238  374.269   4.7319  385.243   9.1993  362.646   9.7440  196.276   2.3296  190.433   2.5414 5.843491 3.447613 
1 1 1    8    2    4 o  114.281   1.0712  130.549   1.7417  133.118   3.5748  128.107   3.3965  115.377   1.5389  113.185   1.4906 2.192245 2.142473 
1 1 1    8    2    5 o   84.820   0.8158   71.944   0.9853   71.476   1.9607   72.416   1.9805   84.543   1.1517   85.098   1.1558 -0.5545425 1.631670 
1 1 1    8    2    6 o   89.834   1.0109   81.052   1.2866   88.419   2.5152   73.337   2.6340   94.031   1.3281   85.637   1.5243 8.394005 2.021719 
1 1 1    8    2    7 o  262.976   1.8361  691.564   6.8624  691.297   13.715  691.831   13.735  262.925   2.5953  263.027   2.5980 -0.1016541 3.672263 
1 1 1    8    2    8 o  147.833   1.2828  218.486   2.6971  215.377   5.2780  221.735   5.5156  146.757   1.7873  148.908   1.8407 -2.150177 2.565643 
1 1 1    8    2    9 o  124.571   1.2322  155.175   2.1859  156.210   4.3967  154.151   4.3472  124.984   1.7467  124.157   1.7385 0.8267212 2.464398 
1 1 1    8    2   10 o  291.792   2.0428  851.397   8.4712  845.774   16.834  857.093   17.052  290.822   2.8800  292.762   2.8979 -1.939484 4.085599 
1 1 1    8    2   11 o  179.136   1.4110  320.809   3.5930  326.403   7.3377  315.441   7.0406  180.666   2.0194  177.607   1.9711 3.059662 2.821975 
1 1 1    8    2   12 o  113.152   1.5574  121.300   2.3937   79.803   3.8916  187.611   6.2187   89.333   2.1522  136.971   2.2516 -47.63835 3.114763 
1 1 1    8    2   13 o   98.674   0.8797   97.361   1.2352   97.826   2.4954   96.905   2.4459   98.907   1.2535   98.440   1.2346 0.4666519 1.759425 
1 1 1    8    2   14 o  121.334   1.1012  147.244   1.8934  147.684   3.5946  146.754   4.0006  121.525   1.4700  121.142   1.6401 0.3835831 2.202483 
1 1 1    8    2   15 o  129.736   1.2170  168.273   2.2471  165.024   4.4165  171.638   4.5749  128.462   1.7076  131.011   1.7345 -2.549332 2.434049 
1 1 1    8    2   16 o   98.894   0.9580   97.839   1.3432   98.539   2.5548   97.063   2.8321   99.267   1.2786   98.521   1.4270 0.7459793 1.916010 
1 1 1    8    2   17 o  175.177   1.8717  306.670   4.6616  339.761   9.6350  275.653   9.0310  184.326   2.5953  166.028   2.6978 18.29811 3.743498 
1 1 1    8    2   18 o  205.395   1.7310  422.030   5.0455  425.813   9.7242  417.951   10.487  206.352   2.3429  204.438   2.5489 1.914001 3.462059 
1 1 1    8    2   19 o   72.687   0.8094   52.840   0.8332   52.928   1.5646   52.740   1.7824   72.752   1.0675   72.622   1.2170 0.1294250 1.618806 
1 1 1    8    2   20 o   83.328   1.0057   69.599   1.1875   66.792   2.5053   72.129   2.2577   81.726   1.5186   84.929   1.3190 -3.202660 2.011443 
1 1 1    8    2   21 o  180.527   1.5717  325.286   4.0090  317.204   7.4466  334.711   8.6844  178.102   2.0784  182.951   2.3582 -4.848999 3.143412 
1 1 1    8    2   22 o   33.018   1.0044   10.891   0.4741   10.774   0.8714   11.031   1.0398   32.823   1.3016   33.213   1.5300 -0.3898735 2.008771 
1 1 1    8    2   23 f   72.936   0.9507   52.980   0.9763   50.987   1.7626   55.453   2.1884   71.406   1.2238   74.467   1.4552 -3.061569 1.901344 
1 1 1    8    2   24 o  128.066   1.2909  164.029   2.3541  162.330   4.7532  165.697   4.6640  127.409   1.8519  128.723   1.7991 -1.314491 2.581871 
1 1 1    8    2   25 o  105.407   1.2458  110.777   1.8434  114.294   4.1491  107.966   3.3173  106.908   1.9232  103.907   1.5842 3.001503 2.491675 
1 1 1    8    2   26 o  124.438   1.6362  152.661   2.8083  140.951   4.7730  169.400   6.8228  118.723   1.9934  130.154   2.5952 -11.43120 3.272382 
1 1 1    8    2   27 o   52.656   1.0894   27.754   0.8212   28.460   1.5943   27.004   1.6933   53.347   1.4739   51.965   1.6045 1.382217 2.178709 
1 1 1    8    2   28 o   52.657   1.0137   27.734   0.7650   28.380   1.5250   27.083   1.5349   53.273   1.4125   52.041   1.4543 1.231750 2.027414 
1 1 1    8    2   29 o   80.271   1.0030   64.388   1.1473   62.791   2.2181   66.099   2.3766   79.241   1.3875   81.301   1.4487 -2.060158 2.005932 
1 1 1    8    2   30 o  143.796   1.3412  206.775   2.7454  207.307   5.4661  206.237   5.5156  143.982   1.8859  143.610   1.9077 0.3718719 2.682483 
1 1 1    8    2   31 o   46.644   1.1253   21.748   0.7547   22.310   1.5448   21.211   1.4755   47.234   1.6079   46.055   1.5749 1.178242 2.250692 
1 1 1    8    2   32 o  140.699   1.4054  198.062   2.8073  200.177   5.3869  195.761   5.8622  141.484   1.8911  139.915   2.0795 1.569473 2.810766 
1 1 1    8    2   33 o   68.297   1.1024   46.644   1.0768   46.432   2.1389   46.858   2.1686   68.141   1.5518   68.453   1.5661 -0.3117294 2.204721 
1 1 1    8    2   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   36 o   45.350   1.5475   20.549   1.0103   20.300   1.8914   20.835   2.1686   45.055   2.0522   45.645   2.3167 -0.5895538 3.094958 
1 1 1    8    2   37 o   39.411   1.6493   15.542   0.9457   16.299   1.8914   14.784   1.8914   40.372   2.2781   38.450   2.3855 1.922119 3.298536 
1 1 1    8    2   38 o   84.698   1.1792   71.749   1.4259   69.337   2.8420   74.179   2.8618   83.269   1.6894   86.127   1.6457 -2.858559 2.358430 
1 1 1    8    2   39 o   46.800   1.5049   21.922   1.0175   23.112   2.0300   20.726   2.0399   48.075   2.0668   45.526   2.1878 2.549637 3.009713 
1 1 1    8    2   40 o   74.809   1.2101   55.966   1.2945   55.800   2.6241   56.127   2.5548   74.699   1.7363   74.918   1.6861 -0.2184067 2.420257 
1 1 1    8    2   41 o   88.959   1.1853   79.122   1.5046   78.249   2.9509   80.031   3.0697   88.458   1.6525   89.460   1.6996 -1.001823 2.370522 
1 1 1    8    2   42 o  174.407   1.6016  304.178   3.9758  303.677   7.9714  304.677   7.9318  174.263   2.2724  174.550   2.2575 -0.2867279 3.203102 
1 1 1    8    2   43 o  135.833   1.4162  184.505   2.7404  184.779   5.5156  184.234   5.4463  135.933   2.0139  135.733   1.9917 0.2004852 2.832386 
1 1 1    8    2   44 o   70.978   1.4010   50.355   1.4248   51.393   2.9311   49.373   2.7727   71.689   2.0160   70.266   1.9460 1.423050 2.801995 
1 1 1    8    2   45 o  169.518   1.5605  287.364   3.7653  287.061   7.5555  287.665   7.5060  169.429   2.2152  169.607   2.1985 -0.1781769 3.121015 
1 1 1    8    2   46 o  153.586   3.8762  232.143   8.2942  211.575   14.101  261.522   20.141  145.456   4.7690  161.717   6.1119 -16.26047 7.752337 
1 1 1    8    2   47 o   76.494   2.0946   58.700   2.2001   57.483   5.3374   59.553   3.7431   75.818   3.4418   77.171   2.3883 -1.352783 4.189213 
1 1 1    8    2   48 o   23.707   3.2757   5.5979   1.1971   5.9414   2.6142   5.3077   2.2082   24.375   4.8750   23.038   4.3768 1.336653 6.551477 
1 1 1    8    2   49 o   4.8496   10.343  -0.0858   1.4923  -1.4160   3.4262   0.9407   2.6439   0.0000   18.510   9.6991   9.2341 -9.699116 20.68555 
1 1 1    8    2   50 o   54.296   1.8756   29.465   1.4746   30.539   3.0202   28.440   2.8816   55.262   2.6682   53.329   2.6365 1.933224 3.751112 
1 1 1    8    2   51 o  118.609   1.5801  140.710   2.6710  141.535   5.1790  139.832   5.5156  118.968   2.1571  118.251   2.3096 0.7179947 3.160263 
1 1 1    8    2   52 o   93.710   1.4855   87.787   1.9883   86.804   3.8520   88.834   4.1095   93.169   2.0448   94.252   2.1554 -1.083115 2.971024 
1 1 1    8    2   53 o   53.647   2.1825   28.768   1.7015   28.370   3.2975   29.192   3.5154   53.264   3.0104   54.030   3.1607 -0.7660255 4.364904 
1 1 1    8    2   54 o  112.186   1.6729  125.807   2.6768  124.543   5.1493  127.177   5.5751  111.599   2.2837  112.773   2.4453 -1.173973 3.345843 
1 1 1    8    2   55 o   20.974   4.9869   4.4970   1.6900   3.0103   3.3074   6.0504   3.4559   17.350   7.7848   24.597   6.2348 -7.247192 9.973759 
1 1 1    8    2   56 o   67.521   1.9567   45.590   1.9052   45.601   3.9015   45.581   3.7233   67.528   2.8295   67.514   2.7033 0.1467133E-01 3.913351 
1 1 1    8    2   57 o   68.621   2.0708   47.093   2.0522   47.710   4.0897   46.472   4.1194   69.072   2.8996   68.170   2.9573 0.9019012 4.141613 
1 1 1    8    2   58 o   37.736   3.0025   14.161   1.6785   13.210   3.0697   15.309   3.7035   36.345   4.0026   39.127   4.4766 -2.781570 6.005075 
1 1 1    8    2   59 o   13.015   5.6100   1.6677   1.3048   1.8716   3.1688   1.5250   2.2181   13.680   8.7702   12.349   6.9981 1.331508 11.22008 
1 1 1    8    2   60 o   45.115   2.8029   20.380   1.8636   19.438   3.7926   21.290   3.6639   44.089   4.1096   46.141   3.8128 -2.052250 5.605865 
1 1 1    8    2   61 o   38.319   3.6619   14.687   2.1122   12.853   4.0996   16.636   4.3571   35.852   5.3224   40.787   5.0309 -4.935772 7.323800 
1 1 1    8    2   62 f   39.114   3.7854   15.311   2.2351   14.764   4.5254   15.844   4.4165   38.425   5.4957   39.804   5.2071 -1.379745 7.570774 
1 1 1    8    2   63 f   26.909   5.2822   7.2539   2.2817   7.5159   4.3967   6.9713   4.7433   27.415   7.0994   26.403   7.8233 1.011982 10.56438 
1 1 1    8    2   64 o   61.326   2.9618   37.615   2.6490   37.471   5.5354   37.748   5.0799   61.213   4.3658   61.439   4.0037 -0.2260590 5.923603 
1 1 1    8    3    0 o  177.300   2.9028  314.352   10.378  314.352   10.378  314.352   10.378  177.300   2.9028  177.300   2.9028 -0.000000 0.000000 
1 1 1    8    3    1 o  159.414   2.2074  254.010   5.0231  244.540   9.8331  263.899   10.269  156.378   3.1130  162.450   3.1304 -6.071991 4.414822 
1 1 1    8    3    2 o  404.382   4.4616  1639.08   24.728  1659.22   42.749  1611.45   58.662  407.335   5.2140  401.428   7.2413 5.906464 8.923145 
1 1 1    8    3    3 o   69.882   0.8756   48.402   0.8538   45.403   1.4953   52.394   1.9904   67.381   1.1006   72.383   1.3621 -5.002045 1.751138 
1 1 1    8    3    4 o  168.814   1.4795  284.462   3.4916  280.278   6.2682  289.724   7.8823  167.415   1.8617  170.213   2.2999 -2.798019 2.958962 
1 1 1    8    3    5 o  109.803   1.0247  120.580   1.5795  120.700   2.8816  120.433   3.4955  109.864   1.3037  109.742   1.5812 0.1217499 2.049376 
1 1 1    8    3    6 o  129.192   1.5627  166.200   2.7485  162.954   4.6442  170.906   6.7336  127.653   1.8063  130.731   2.5505 -3.077438 3.125343 
1 1 1    8    3    7 o  298.721   2.5171  892.207   10.544  890.989   19.191  893.692   23.399  298.494   3.1975  298.947   3.8883 -0.4524841 5.034200 
1 1 1    8    3    8 o  116.073   1.1700  134.592   1.9203  132.791   3.5748  136.683   4.1491  115.235   1.5408  116.911   1.7612 -1.676376 2.340046 
1 1 1    8    3    9 o  192.649   1.9752  369.420   5.3389  354.605   9.5855  388.046   12.051  188.310   2.5282  196.989   3.0355 -8.679092 3.950418 
1 1 1    8    3   10 o  139.235   1.2959  193.809   2.5555  192.948   4.8225  194.780   5.4364  138.906   1.7252  139.564   1.9342 -0.6578522 2.591813 
1 1 1    8    3   11 o   69.178   0.8156   47.844   0.8044   46.630   1.5844   49.096   1.6339   68.286   1.1504   70.069   1.1564 -1.782158 1.631156 
1 1 1    8    3   12 o   51.535   0.7065   26.557   0.5198   27.232   1.0497   25.895   1.0299   52.184   0.9962   50.887   1.0020 1.296997 1.412984 
1 1 1    8    3   13 o  126.293   1.1691  159.492   2.1016  160.884   4.2382  158.122   4.1689  126.840   1.6598  125.746   1.6469 1.093788 2.338221 
1 1 1    8    3   14 o  106.604   1.0307  113.629   1.5643  115.294   3.1688  112.006   3.0896  107.375   1.4656  105.833   1.4497 1.541969 2.061436 
1 1 1    8    3   15 o   67.722   0.9242   45.863   0.8937   45.818   1.7824   45.908   1.7923   67.689   1.3041   67.755   1.3100 -0.6580353E-01 1.848424 
1 1 1    8    3   16 o  216.195   1.8542  467.295   5.7021  458.927   11.210  475.959   11.606  214.226   2.6005  218.165   2.6438 -3.939056 3.708414 
1 1 1    8    3   17 o   80.714   0.8909   65.123   1.0243   63.900   2.0003   66.406   2.0993   79.938   1.2415   81.490   1.2781 -1.551979 1.781796 
1 1 1    8    3   18 o  200.763   1.7471  403.056   4.9908  402.453   9.9519  403.662   10.011  200.612   2.4652  200.913   2.4762 -0.3008728 3.494129 
1 1 1    8    3   19 o   93.656   1.0883   87.713   1.4530   87.508   2.8717   87.923   2.9410   93.545   1.5225   93.768   1.5553 -0.2220383 2.176513 
1 1 1    8    3   20 o   75.014   0.9184   56.248   0.9823   57.721   2.0102   54.840   1.9211   75.974   1.3116   74.054   1.2859 1.920715 1.836819 
1 1 1    8    3   21 o  151.831   1.3586  230.801   2.9299  221.546   5.9811  239.688   5.7434  148.844   1.9958  154.818   1.8439 -5.974136 2.717189 
1 1 1    8    3   22 o  187.446   1.5841  351.549   4.2209  333.949   8.4269  369.211   8.4567  182.743   2.2913  192.149   2.1881 -9.406052 3.168264 
1 1 1    8    3   23 o  205.347   1.8256  421.628   5.3338  417.802   10.516  425.566   10.823  204.402   2.5565  206.292   2.6068 -1.890335 3.651182 
1 1 1    8    3   24 o   97.163   1.1754   94.376   1.6284   90.706   3.1985   98.182   3.3173   95.240   1.6646   99.087   1.6600 -3.847298 2.350888 
1 1 1    8    3   25 o   86.503   1.0883   74.655   1.3329   77.219   2.9014   72.476   2.4657   87.874   1.6357   85.133   1.4360 2.741653 2.176601 
1 1 1    8    3   26 o  216.733   1.9622  471.067   5.9758  454.907   13.012  484.792   11.051  213.285   3.0288  220.180   2.4954 -6.894547 3.924385 
1 1 1    8    3   27 o   90.042   0.9437   81.067   1.2103   80.457   2.3865   81.695   2.4558   89.698   1.3206   90.385   1.3485 -0.6873474 1.887389 
1 1 1    8    3   28 o  148.810   1.5293  221.034   3.2040  226.032   7.0802  216.902   5.8523  150.344   2.3365  147.276   1.9736 3.067688 3.058521 
1 1 1    8    3   29 o   91.179   0.9551   83.138   1.2394   83.042   2.5449   83.230   2.4162   91.127   1.3858   91.230   1.3147 -0.1031723 1.910251 
1 1 1    8    3   30 o   40.997   0.9453   16.799   0.5567   17.488   1.1388   16.141   1.0893   41.818   1.3401   40.176   1.3335 1.642471 1.890526 
1 1 1    8    3   31 o  138.415   1.2979  191.582   2.5569  191.998   5.1790  191.176   5.0502  138.563   1.8564  138.266   1.8144 0.2969055 2.595771 
1 1 1    8    3   32 o   24.588   2.3419   6.1222   0.8565   7.4070   1.7032   4.8225   1.7230   27.216   2.9673   21.960   3.6240 5.255676 4.683867 
1 1 1    8    3   33 o  248.524   2.6403  618.076   9.2974  624.881   17.587  610.444   19.726  249.976   3.4933  247.072   3.9601 2.904678 5.280680 
1 1 1    8    3   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   35 o  180.416   1.5893  325.518   4.0789  324.363   8.2784  326.641   8.0408  180.101   2.2838  180.732   2.2110 -0.6311951 3.178694 
1 1 1    8    3   36 o   59.154   1.2884   34.998   1.0942   34.391   2.1983   35.599   2.1785   58.644   1.8453   59.665   1.7985 -1.021137 2.576770 
1 1 1    8    3   37 o   69.226   1.2212   47.888   1.2094   46.492   2.3469   49.373   2.4954   68.185   1.6998   70.266   1.7538 -2.081306 2.442340 
1 1 1    8    3   38 o  197.038   1.7358  388.238   4.8670  388.541   9.7539  387.937   9.7143  197.114   2.4588  196.961   2.4508 0.1532898 3.471628 
1 1 1    8    3   39 f   74.229   1.2494   55.099   1.3268   56.810   2.6736   53.414   2.6340   75.372   1.7532   73.085   1.7804 2.287888 2.498704 
1 1 1    8    3   40 o   86.531   1.2774   74.585   1.5681   70.832   2.8915   79.031   3.4262   84.162   1.7006   88.899   1.9066 -4.737740 2.554847 
1 1 1    8    3   41 o  133.694   1.3366  178.702   2.5438  180.937   5.1988  176.560   4.9809  134.513   1.9188  132.876   1.8612 1.636887 2.673169 
1 1 1    8    3   42 o  156.088   1.4950  243.634   3.3220  243.579   6.7039  243.688   6.5851  156.070   2.1331  156.105   2.0951 -0.3489685E-01 2.989964 
1 1 1    8    3   43 o   53.077   1.6406   28.180   1.2575   29.717   2.5350   26.667   2.4954   54.513   2.2776   51.640   2.3621 2.873138 3.281289 
1 1 1    8    3   44 o  123.930   1.4317  153.640   2.5249  152.081   5.2186  155.101   4.8918  123.321   2.0980  124.540   1.9487 -1.218513 2.863395 
1 1 1    8    3   45 o   63.031   4.3362   39.728   5.6543   39.728   5.6543  ?   ?    63.031   4.3362  ?   ?       ?      ? 
1 1 1    8    3   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   47 o   40.540   1.9773   16.455   1.1710   15.378   2.3469   17.527   2.3370   39.215   2.8861   41.866   2.7037 -2.650219 3.954699 
1 1 1    8    3   48 o   68.333   1.5605   46.695   1.5324   46.967   3.0598   46.422   3.0697   68.533   2.1972   68.134   2.2167 0.3985062 3.121092 
1 1 1    8    3   49 o  103.938   1.5782  107.997   2.3422  109.293   4.8324  106.778   4.5452  104.543   2.2862  103.333   2.1764 1.209953 3.156463 
1 1 1    8    3   50 o   26.598   3.2780   7.1006   1.3342   6.1098   2.6439   8.1101   2.6935   24.718   4.8687   28.478   4.3905 -3.760206 6.556004 
1 1 1    8    3   51 o   88.061   1.6015   77.542   2.0200   76.417   4.0105   78.685   4.0699   87.417   2.2645   88.704   2.2652 -1.287552 3.202985 
1 1 1    8    3   52 o   60.195   1.9114   36.230   1.6634   35.173   3.2876   37.312   3.3668   59.307   2.7098   61.084   2.6964 -1.776646 3.822742 
1 1 1    8    3   53 o  144.171   1.8534  207.887   3.8123  211.030   7.5753  204.702   7.6744  145.269   2.5844  143.074   2.6573 2.194489 3.706757 
1 1 1    8    3   54 o   42.348   2.5177   17.949   1.5690   18.527   3.0796   17.349   3.1985   43.043   3.4399   41.652   3.6772 1.391319 5.035351 
1 1 1    8    3   55 o   29.030   3.3557   8.4893   1.4749   6.7039   2.8915   10.348   3.0103   25.892   5.0845   32.168   4.3807 -6.276384 6.711446 
1 1 1    8    3   56 o  108.309   1.7041  117.367   2.6337  115.700   5.4463  118.928   5.0997  107.564   2.5026  109.054   2.3136 -1.490265 3.408177 
1 1 1    8    3   57 o   75.313   1.9986   56.695   2.1667   57.781   4.4660   55.671   4.2085   76.013   2.8830   74.613   2.7689 1.400291 3.997244 
1 1 1    8    3   58 o   49.669   2.7737   24.632   2.0186   23.875   3.8223   25.479   4.2778   48.862   3.7662   50.477   4.0731 -1.614876 5.547492 
1 1 1    8    3   59 o   35.483   3.8324   12.607   2.0670   13.329   4.0996   11.873   4.1689   36.508   5.2387   34.457   5.5951 2.051212 7.664846 
1 1 1    8    3   60 o   82.325   1.9997   67.807   2.3664   69.663   4.6838   65.910   4.7829   83.465   2.7602   81.185   2.8941 2.279396 3.999317 
1 1 1    8    3   61 o   44.671   3.4941   20.105   2.3034   18.052   4.8621   21.954   4.3769   42.488   5.3810   46.855   4.4585 -4.366959 6.988116 
1 1 1    8    3   62 o   42.440   3.2786   18.002   2.0707   17.775   3.9709   18.250   4.3274   42.160   4.4721   42.720   4.7956 -0.5599823 6.557224 
1 1 1    8    3   63 o   84.483   2.1043   71.397   2.5570   69.881   5.1691   72.882   5.0601   83.595   3.0366   85.371   2.9139 -1.775764 4.208507 
1 1 1    8    3   64 o   24.569   5.0341   6.1891   1.9571   4.4957   4.0105   7.8031   3.8223   21.203   7.9623   27.934   6.1621 -6.730974 10.06821 
1 1 1    8    4    0 o  106.778   1.6245  114.016   3.4955  114.016   3.4955  114.016   3.4955  106.778   1.6245  106.778   1.6245 -0.000000 0.000000 
1 1 1    8    4    1 o  112.544   1.2026  126.657   1.9283  126.176   3.8223  127.147   3.8916  112.328   1.6887  112.759   1.7126 -0.4311371 2.405177 
1 1 1    8    4    2 o   52.761   0.8143   27.841   0.6139   26.628   1.2180   29.073   1.2378   51.602   1.1670   53.920   1.1359 -2.317905 1.628504 
1 1 1    8    4    3 o  207.522   2.1219  430.662   6.2300  430.556   13.358  430.755   11.675  207.499   3.1943  207.546   2.7938 -0.4771423E-01 4.243700 
1 1 1    8    4    4 o  148.616   1.3278  220.496   2.7659  224.527   6.1890  217.239   5.0007  149.842   2.0511  147.390   1.6868 2.451996 2.655623 
1 1 1    8    4    5 o   91.879   0.9292   84.193   1.2086   87.904   2.6142   81.002   2.2478   93.757   1.3839   90.001   1.2402 3.756012 1.858360 
1 1 1    8    4    6 f   81.366   1.0162   65.900   1.1349   68.089   2.7331   64.346   1.9409   82.516   1.6398   80.216   1.2008 2.300163 2.032439 
1 1 1    8    4    7 o  205.355   2.0823  421.512   5.9241  423.140   13.735  420.278   10.417  205.704   3.3118  205.007   2.5252 0.6967773 4.164671 
1 1 1    8    4    8 o  139.868   1.4719  195.173   2.8380  198.702   6.7039  192.582   4.9215  140.962   2.3582  138.774   1.7620 2.187668 2.943778 
1 1 1    8    4    9 o   32.998   0.9501   10.806   0.4491   12.229   0.9902   9.6251   0.8219   34.971   1.3883   31.024   1.2975 3.946253 1.900184 
1 1 1    8    4   10 o  175.435   2.3006  302.670   5.5238  338.504   13.715  278.505   9.2488  183.985   3.6902  166.885   2.7484 17.09999 4.601191 
1 1 1    8    4   11 o  130.522   1.1755  170.348   2.1829  171.173   4.4363  169.549   4.2976  130.833   1.6846  130.211   1.6399 0.6221161 2.350978 
1 1 1    8    4   12 o   47.497   0.6871   22.507   0.4641   19.310   0.8813   26.063   0.9803   43.943   0.9916   51.052   0.9513 -7.109272 1.374121 
1 1 1    8    4   13 o  121.977   1.1337  148.787   1.9674  148.586   4.0105  148.982   3.8619  121.896   1.6341  122.058   1.5719 -0.1623688 2.267395 
1 1 1    8    4   14 o   89.042   1.0256   79.230   1.3010   76.892   2.5251   81.715   2.6836   87.688   1.4282   90.396   1.4723 -2.707970 2.051224 
1 1 1    8    4   15 o   86.178   1.2016   73.559   1.4589   81.863   3.3173   67.039   2.6043   90.478   1.8150   81.878   1.5752 8.600754 2.403244 
1 1 1    8    4   16 o  255.137   2.4283  650.941   8.8204  645.884   17.577  656.034   17.705  254.143   3.4348  256.132   3.4333 -1.989105 4.856521 
1 1 1    8    4   17 o   44.731   1.0888   19.960   0.6974   20.884   1.4953   19.151   1.3071   45.699   1.6077   43.762   1.4688 1.937061 2.177624 
1 1 1    8    4   18 o   85.229   0.9152   72.612   1.1111   70.337   2.1785   74.981   2.2677   83.867   1.2889   86.592   1.2996 -2.724548 1.830388 
1 1 1    8    4   19 o  294.929   2.4821  869.529   10.410  850.438   20.389  889.444   21.270  291.623   3.4751  298.235   3.5450 -6.612671 4.964174 
1 1 1    8    4   20 o  199.705   1.7604  398.559   4.9983  388.164   9.6945  409.623   10.318  197.019   2.4451  202.391   2.5332 -5.372543 3.520781 
1 1 1    8    4   21 o  116.435   1.5242  135.571   2.5323  130.821   5.0205  140.406   5.1096  114.377   2.1741  118.493   2.1368 -4.116257 3.048373 
1 1 1    8    4   22 o   68.968   1.1215   47.532   1.1057   45.908   2.1488   49.255   2.2776   67.755   1.5676   70.182   1.6043 -2.426483 2.243001 
1 1 1    8    4   23 o  121.070   1.3357  146.561   2.3045  144.159   4.5551  149.021   4.6640  120.066   1.8822  122.074   1.8956 -2.007950 2.671302 
1 1 1    8    4   24 o   80.576   1.0033   64.823   1.1511   62.157   2.1983   67.752   2.4162   78.840   1.3821   82.312   1.4548 -3.471802 2.006657 
1 1 1    8    4   25 o   68.108   0.9191   46.385   0.8936   46.016   1.7725   46.759   1.8022   67.835   1.2941   68.381   1.3053 -0.5452271 1.838132 
1 1 1    8    4   26 o  102.442   1.1347  104.991   1.6489  104.104   3.4856  105.787   3.1292  102.031   1.6941  102.853   1.5101 -0.8216400 2.269412 
1 1 1    8    4   27 o  157.669   1.4768  248.595   3.3148  248.441   6.6445  248.748   6.6148  157.620   2.0939  157.718   2.0833 -0.9735107E-01 2.953690 
1 1 1    8    4   28 f  124.118   1.2311  154.051   2.1759  154.091   4.3868  154.012   4.3174  124.133   1.7546  124.102   1.7275 0.3190613E-01 2.462229 
1 1 1    8    4   29 o  181.084   1.5986  327.910   4.1193  325.690   8.2091  330.146   8.2685  180.469   2.2602  181.699   2.2613 -1.230392 3.197171 
1 1 1    8    4   30 o   74.215   0.9355   55.092   0.9902   53.384   1.9805   56.800   1.9805   73.064   1.3430   75.366   1.3027 -2.301636 1.870947 
1 1 1    8    4   31 o  163.592   1.5244  267.604   3.5498  263.622   7.0406  271.653   7.1594  162.364   2.1539  164.819   2.1578 -2.454544 3.048799 
1 1 1    8    4   32 o  119.598   2.0878  143.036   3.5747  145.357   7.1792  140.733   7.1198  120.564   2.9415  118.631   2.9638 1.933327 4.175692 
1 1 1    8    4   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   34 o  104.386   1.2448  109.011   1.8507  107.302   3.7926  110.640   3.6144  103.587   1.8148  105.185   1.7043 -1.598450 2.489565 
1 1 1    8    4   35 o   58.484   1.4306   34.316   1.1952   32.440   2.5152   36.015   2.2776   56.956   2.1668   60.013   1.8685 -3.056171 2.861158 
1 1 1    8    4   36 o  140.256   1.4263  196.717   2.8494  196.850   5.6741  196.583   5.7236  140.303   2.0077  140.208   2.0265 0.9532166E-01 2.852624 
1 1 1    8    4   37 o  266.251   2.3398  708.802   8.8636  698.971   17.498  718.895   17.963  264.381   3.2887  268.122   3.3291 -3.741516 4.679585 
1 1 1    8    4   38 o   67.150   1.2886   45.090   1.2402   45.046   2.4558   45.135   2.5053   67.116   1.8052   67.183   1.8394 -0.6636047E-01 2.577233 
1 1 1    8    4   39 o   62.901   1.4411   39.564   1.3010   39.600   2.6836   39.530   2.5251   62.928   2.0973   62.873   1.9770 0.5509567E-01 2.882218 
1 1 1    8    4   40 o  212.087   2.0171  449.814   6.0887  449.341   12.358  450.272   12.002  211.977   2.8952  212.196   2.8094 -0.2194519 4.034215 
1 1 1    8    4   41 o  202.438   2.0187  409.809   5.8201  412.158   11.675  407.474   11.606  203.017   2.8553  201.860   2.8545 1.156860 4.037420 
1 1 1    8    4   42 o  144.984   1.5673  210.203   3.2381  209.773   6.4663  210.634   6.4861  144.835   2.2153  145.132   2.2176 -0.2971039 3.134561 
1 1 1    8    4   43 o   79.533   1.3510   63.266   1.5369   62.742   3.1292   63.771   3.0202   79.210   1.9512   79.857   1.8692 -0.6474304 2.702024 
1 1 1    8    4   44 o  110.040   1.5492  121.132   2.4328  119.037   4.9512  123.156   4.7829  109.104   2.2459  110.976   2.1344 -1.871773 3.098344 
1 1 1    8    4   45 o  136.452   5.0192  166.481   7.8659  138.109   10.843  241.440   28.648  117.520   4.5262  155.383   8.9600 -37.86382 10.03834 
1 1 1    8    4   46 o   66.342   1.8451   44.062   1.7537   43.254   3.7332   44.779   3.3074   65.768   2.7795   66.917   2.4273 -1.149323 3.690111 
1 1 1    8    4   47 o  121.270   1.5365  147.060   2.6587  145.991   5.2879  148.140   5.3473  120.827   2.1687  121.713   2.1772 -0.8859711 3.073063 
1 1 1    8    4   48 o   31.809   2.8029   10.114   1.3387   10.655   2.7331   9.5954   2.6241   32.642   3.9477   30.976   3.9800 1.665487 5.605787 
1 1 1    8    4   49 o   16.021   4.4638   2.5651   1.2097   2.3964   2.3568   2.7430   2.4855   15.480   6.3215   16.562   6.3039 -1.081651 8.927530 
1 1 1    8    4   50 o  124.911   1.6210  156.038   2.8881  155.398   5.8820  156.656   5.6741  124.659   2.3373  125.162   2.2465 -0.5033951 3.241917 
1 1 1    8    4   51 o   45.555   2.5860   20.749   1.7326   20.290   3.4163   21.221   3.5154   45.044   3.6447   46.066   3.6694 -1.021645 5.171901 
1 1 1    8    4   52 o  106.095   1.7258  112.550   2.6187  113.769   5.3077  111.362   5.1691  106.662   2.4597  105.528   2.4214 1.134018 3.451543 
1 1 1    8    4   53 o  115.210   1.5563  132.705   2.5584  134.118   5.2384  131.355   5.0007  115.809   2.2400  114.610   2.1612 1.199020 3.112623 
1 1 1    8    4   54 o   17.459   5.3657   3.0511   1.6115   3.1985   3.1985   2.9014   3.2480   17.884   7.4079   17.034   7.7645 0.8507748 10.73145 
1 1 1    8    4   55 o   32.466   3.1656   10.548   1.5522   11.219   3.1193   9.8826   3.0896   33.495   4.3710   31.437   4.5803 2.058807 6.331262 
1 1 1    8    4   56 o   55.991   2.4835   31.357   2.0272   31.777   4.0006   30.925   4.1095   56.371   3.4433   55.610   3.5797 0.7604904 4.966918 
1 1 1    8    4   57 o   33.182   3.7103   11.127   1.8356   11.992   3.3371   10.071   4.0798   34.629   4.5230   31.734   5.8828 2.894758 7.420522 
1 1 1    8    4   58 f   40.446   2.9951   16.366   1.7776   16.428   3.2381   16.289   3.9412   40.532   3.8150   40.360   4.6183 0.1713791 5.990190 
1 1 1    8    4   59 o   27.138   4.9089   7.3766   2.1216   7.9813   4.2481   6.7732   4.2382   28.251   6.7194   26.025   7.1581 2.225803 9.817761 
1 1 1    8    4   60 f   85.049   2.1064   72.379   2.5712   71.188   5.3374   73.486   4.9611   84.373   3.1058   85.724   2.8464 -1.350609 4.212840 
1 1 1    8    4   61 o   41.916   3.4584   17.614   2.1623   16.497   4.4363   18.676   4.2184   40.617   5.1363   43.216   4.6324 -2.598663 6.916721 
1 1 1    8    4   62 o   45.250   3.6251   20.492   2.4456   20.062   5.0601   20.894   4.7333   44.791   5.3313   45.710   4.9135 -0.9191093 7.250206 
1 1 1    8    4   63 o   36.045   4.6696   13.123   2.5668   16.111   5.1988   10.209   5.0700   40.139   6.0240   31.952   7.1368 8.186657 9.339243 
1 1 1    8    5    0 o   31.468   1.3554   9.9024   0.8714   9.9024   0.8714   9.9024   0.8714   31.468   1.3554   31.468   1.3554 -0.000000 0.000000 
1 1 1    8    5    1 o   83.669   0.9877   70.005   1.1783   69.980   2.3766   70.030   2.3370   83.654   1.4086   83.684   1.3848 -0.2958679E-01 1.975350 
1 1 1    8    5    2 o  145.949   1.6193  213.126   3.3443  211.377   7.1693  214.654   6.2682  145.388   2.4450  146.511   2.1238 -1.122879 3.238608 
1 1 1    8    5    3 o   25.747   0.5801   6.4803   0.2090   7.8328   0.5050   5.5255   0.3565   27.987   0.8881   23.506   0.7464 4.480671 1.160152 
1 1 1    8    5    4 o  170.589   1.6896  291.004   4.1045  287.516   8.1794  294.517   8.2388  169.563   2.3950  171.615   2.3838 -2.052002 3.379133 
1 1 1    8    5    5 o  267.390   2.3914  714.868   9.0676  712.864   17.270  717.083   19.092  266.995   3.2147  267.784   3.5414 -0.7888184 4.782874 
1 1 1    8    5    6 o   67.374   0.9466   45.321   0.9088   43.541   1.7329   47.284   1.9112   65.986   1.3003   68.763   1.3759 -2.777840 1.893113 
1 1 1    8    5    7 o  296.668   2.7674  880.085   11.687  874.283   23.191  885.978   23.558  295.683   3.8960  297.654   3.9313 -1.971008 5.534791 
1 1 1    8    5    8 o  156.013   1.5797  243.401   3.5104  243.421   7.0109  243.381   7.0307  156.020   2.2309  156.007   2.2373 0.1269531E-01 3.159459 
1 1 1    8    5    9 o  117.201   1.2217  137.343   2.0395  135.762   4.0204  138.970   4.1392  116.517   1.7126  117.886   1.7427 -1.368752 2.443405 
1 1 1    8    5   10 o  106.523   1.1952  113.600   1.8120  107.550   3.6540  119.552   3.5946  103.706   1.7470  109.340   1.6316 -5.633392 2.390407 
1 1 1    8    5   11 o  162.353   1.2371  263.469   2.8492  260.701   5.4661  266.484   5.9513  161.462   1.6839  163.243   1.8128 -1.781006 2.474215 
1 1 1    8    5   12 o  217.736   1.7562  473.945   5.4210  477.118   11.398  471.067   10.338  218.430   2.5936  217.041   2.3687 1.389389 3.512462 
1 1 1    8    5   13 f   88.937   0.9120   79.027   1.1404   79.863   2.5251   78.338   2.0795   89.366   1.4018   88.509   1.1671 0.8573303 1.824020 
1 1 1    8    5   14 o   79.227   1.1394   55.475   1.0843   87.389   3.6936   42.214   1.5349   93.482   1.9551   64.972   1.1706 28.50967 2.278788 
1 1 1    8    5   15 o  260.077   2.2365  674.989   8.1291  689.237   18.379  663.689   14.576  262.533   3.4773  257.622   2.8137 4.911652 4.473033 
1 1 1    8    5   16 o  113.572   1.2065  128.887   1.9447  130.910   4.1194  127.078   3.6837  114.416   1.7862  112.729   1.6222 1.687134 2.412927 
1 1 1    8    5   17 o   83.675   1.1305   69.955   1.3443   68.941   2.5350   71.099   2.8618   83.030   1.5128   84.320   1.6802 -1.289940 2.260904 
1 1 1    8    5   18 o   56.031   0.8687   31.401   0.6954   31.084   1.4160   31.708   1.3665   55.753   1.2558   56.309   1.2006 -0.5567017 1.737378 
1 1 1    8    5   19 o  151.305   1.2972  228.904   2.7919  226.508   5.5057  231.370   5.6642  150.502   1.8181  152.108   1.8506 -1.606720 2.594318 
1 1 1    8    5   20 o  180.352   1.4957  325.259   3.8370  322.878   7.6249  327.671   7.7239  179.688   2.1093  181.017   2.1210 -1.328720 2.991324 
1 1 1    8    5   21 o  217.617   1.7436  473.417   5.3946  462.967   10.576  484.297   11.011  215.167   2.4437  220.068   2.4878 -4.900772 3.487220 
1 1 1    8    5   22 o  107.695   1.0847  115.985   1.6636  113.759   3.3173  118.225   3.3371  106.658   1.5439  108.731   1.5239 -2.073448 2.169331 
1 1 1    8    5   23 o  277.886   2.1757  772.106   8.5964  761.119   16.983  783.369   17.408  275.884   3.0609  279.887   3.0928 -4.003571 4.351374 
1 1 1    8    5   24 o  186.333   1.5067  347.117   3.9919  341.078   7.8427  353.377   8.1299  184.683   2.1112  187.983   2.1501 -3.300217 3.013331 
1 1 1    8    5   25 o  111.950   1.1718  125.206   1.8663  121.354   3.5946  129.365   3.8817  110.161   1.6196  113.739   1.6938 -3.577965 2.343532 
1 1 1    8    5   26 o  179.165   1.6679  321.961   4.2103  308.965   9.0508  333.265   7.8724  175.774   2.5560  182.556   2.1436 -6.781601 3.335857 
1 1 1    8    5   27 o  153.662   1.3056  236.047   2.8530  231.974   5.5850  240.302   5.8325  152.307   1.8226  155.017   1.8700 -2.709824 2.611226 
1 1 1    8    5   28 o  218.990   1.7202  479.478   5.3559  471.949   10.546  487.248   10.883  217.244   2.4138  220.737   2.4515 -3.493134 3.440398 
1 1 1    8    5   29 o  115.285   1.0771  132.853   1.7662  130.692   3.4361  135.138   3.6342  114.321   1.4931  116.249   1.5527 -1.928345 2.154143 
1 1 1    8    5   30 o   54.486   1.0322   29.728   0.8045   31.440   1.5943   27.984   1.6240   56.071   1.4041   52.900   1.5133 3.171413 2.064355 
1 1 1    8    5   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   33 o   33.618   1.6727   11.375   0.8155   12.428   1.5646   10.229   1.7032   35.253   2.1533   31.983   2.5602 3.269590 3.345367 
1 1 1    8    5   34 o  118.621   1.1521  140.712   1.9458  138.475   3.8817  142.961   3.9015  117.675   1.6379  119.566   1.6206 -1.890808 2.304142 
1 1 1    8    5   35 o  178.924   1.5336  320.128   3.9039  317.224   7.7635  323.066   7.8526  178.108   2.1663  179.740   2.1713 -1.632660 3.067133 
1 1 1    8    5   36 o   81.196   1.5548   65.896   1.8087   63.831   3.5352   68.059   3.7035   79.894   2.1826   82.498   2.2149 -2.603775 3.109553 
1 1 1    8    5   37 o  119.958   1.2689  143.902   2.1686  142.505   4.3373  145.298   4.3373  119.376   1.8030  120.540   1.7859 -1.163940 2.537760 
1 1 1    8    5   38 o  201.982   1.9715  408.034   5.6688  402.246   11.427  413.732   11.249  200.561   2.8289  203.404   2.7467 -2.843521 3.942959 
1 1 1    8    5   39 o  116.465   1.3433  135.642   2.2305  133.851   4.4462  137.445   4.4759  115.694   1.9058  117.237   1.8936 -1.543190 2.686624 
1 1 1    8    5   40 f   58.983   1.3381   35.166   1.1158   39.352   2.1191   30.509   2.3568   62.731   1.6669   55.235   2.0937 7.496063 2.676224 
1 1 1    8    5   41 o   89.957   1.2834   80.884   1.6462   79.803   3.1688   82.051   3.4262   89.333   1.7563   90.582   1.8719 -1.249390 2.566825 
1 1 1    8    5   42 o  168.261   1.6081  283.141   3.8519  280.545   7.7536  285.704   7.6546  167.495   2.2988  169.028   2.2493 -1.533081 3.216198 
1 1 1    8    5   43 o  182.597   1.7450  333.470   4.5342  330.384   9.2092  336.464   8.9320  181.765   2.5159  183.430   2.4188 -1.664886 3.489994 
1 1 1    8    5   44 o  216.024   5.0753  446.387   13.734  402.127   20.518  535.997   41.541  200.531   5.0522  231.516   8.8040 -30.98518 10.15065 
1 1 1    8    5   45 o  102.993   1.5076  106.081   2.2180  102.648   4.4066  109.560   4.4660  101.315   2.1518  104.671   2.1120 -3.355507 3.015136 
1 1 1    8    5   46 o   0.0000   14.489  -2.5553   2.0895  -3.5055   3.9114  -1.4656   4.4858   0.0000   19.777   0.0000   21.180 0.000000 28.97799 
1 1 1    8    5   47 o  169.173   1.6841  286.189   4.0572  285.615   8.0408  286.774   8.1893  169.001   2.3624  169.344   2.4009 -0.3424225 3.368282 
1 1 1    8    5   48 o   46.653   1.8363   21.764   1.2450   21.627   2.4558   21.904   2.5251   46.505   2.5694   46.802   2.6241 -0.2971573 3.672560 
1 1 1    8    5   49 o   94.051   1.5688   88.507   2.1075   90.023   4.0996   86.904   4.3373   94.880   2.1364   93.222   2.2980 1.658279 3.137628 
1 1 1    8    5   50 o   77.231   1.7074   59.648   1.8938   58.503   3.7728   60.801   3.8025   76.488   2.4278   77.975   2.4013 -1.487328 3.414734 
1 1 1    8    5   51 o   37.977   2.5773   14.416   1.4501   14.982   2.9608   13.873   2.8420   38.707   3.6523   37.247   3.6375 1.460190 5.154678 
1 1 1    8    5   52 o   40.439   2.7132   16.364   1.6240   17.191   3.2480   15.537   3.2480   41.462   3.7475   39.417   3.9247 2.044678 5.426495 
1 1 1    8    5   53 o   57.089   1.9781   32.570   1.6350   31.599   3.1787   33.599   3.3668   56.213   2.7596   57.965   2.8349 -1.751911 3.956273 
1 1 1    8    5   54 o   93.955   1.6781   88.277   2.2577   86.428   4.4957   90.142   4.5353   92.967   2.3873   94.943   2.3591 -1.976166 3.356255 
1 1 1    8    5   55 o   12.587   6.5128   1.7002   1.5218   2.4756   2.9806   0.8912   3.1094   15.734   7.6245   9.4404   10.561 6.293617 13.02567 
1 1 1    8    5   56 o   36.194   3.4228   13.097   1.8679   13.269   3.8322   12.933   3.6441   36.427   4.9270   35.962   4.7526 0.4651031 6.845565 
1 1 1    8    5   57 o   79.195   2.0286   62.784   2.3078   60.939   4.7532   64.524   4.4858   78.064   2.9873   80.327   2.7453 -2.263184 4.057133 
1 1 1    8    5   58 o   17.060   6.5852   2.9088   2.0215   3.0202   4.1392   2.8024   3.9511   17.379   9.3783   16.740   9.2471 0.6385059 13.17046 
1 1 1    8    5   59 o   64.012   2.2696   40.882   2.0998   38.936   3.9709   43.066   4.4561   62.399   3.1046   65.624   3.3116 -3.225430 4.539292 
1 1 1    8    5   60 o   24.422   4.8852   6.0695   1.8950   7.3377   3.6936   4.7333   3.8916   27.088   6.1252   21.756   7.6121 5.331894 9.770465 
1 1 1    8    5   61 o  101.147   1.8809  102.311   2.7254  101.896   5.5057  102.718   5.3968  100.943   2.6913  101.350   2.6284 -0.4062958 3.761824 
1 1 1    8    5   62 o   47.862   2.9203   22.909   2.0587   25.013   4.2085   20.894   4.0303   50.013   4.0439   45.710   4.2143 4.303436 5.840643 
1 1 1    8    5   63 o   60.800   3.9298   37.312   3.3199   38.679   5.5652   35.292   8.2289   62.192   4.3238   59.407   6.5633 2.785065 7.859540 
1 1 1    8    6    0 o   11.476   2.3483   1.3170   0.5941   1.3170   0.5941   1.3170   0.5941   11.476   2.3483   11.476   2.3483 -0.000000 0.000000 
1 1 1    8    6    1 o  114.353   1.3315  130.990   2.1649  137.059   4.2283  124.622   4.4363  117.072   1.7921  111.634   1.9696 5.438156 2.662911 
1 1 1    8    6    2 o  105.427   1.1021  111.204   1.6522  112.818   3.2084  109.491   3.4064  106.216   1.4997  104.638   1.6153 1.577972 2.204136 
1 1 1    8    6    3 o  185.795   1.7641  345.146   4.6656  349.901   9.4667  340.524   9.1993  187.057   2.5136  184.533   2.4760 2.523636 3.528237 
1 1 1    8    6    4 o  159.405   1.5595  254.040   3.5389  258.294   7.2090  249.937   6.9515  160.715   2.2273  158.094   2.1835 2.621521 3.119053 
1 1 1    8    6    5 o  222.653   1.9315  495.842   6.0330  494.734   13.358  496.754   11.002  222.426   2.9829  222.880   2.4545 -0.4536438 3.862933 
1 1 1    8    6    6 o   51.865   0.7550   26.892   0.5593   27.608   1.1388   26.202   1.0992   52.543   1.0727   51.188   1.0626 1.355568 1.509931 
1 1 1    8    6    7 o   76.196   0.8358   57.880   0.8899   59.593   2.0300   56.543   1.5844   77.196   1.3038   75.195   1.0462 2.001389 1.671691 
1 1 1    8    6    8 o   89.702   0.9589   80.468   1.2254   78.170   2.4360   82.794   2.4657   88.414   1.3670   90.991   1.3450 -2.577644 1.917747 
1 1 1    8    6    9 o   88.163   0.8517   77.457   1.0636   82.338   2.2974   73.248   1.9805   90.741   1.2572   85.585   1.1493 5.155464 1.703356 
1 1 1    8    6   10 f  163.830   1.1667  268.357   2.7130  266.919   5.2582  269.890   5.6048  163.377   1.6014  164.283   1.6971 -0.9066620 2.333322 
1 1 1    8    6   11 o  191.152   1.3930  365.374   3.7849  367.716   7.6348  363.072   7.5060  191.759   1.9805  190.544   1.9596 1.214798 2.786066 
1 1 1    8    6   12 o  254.209   1.6963  646.217   6.1271  643.082   12.220  649.370   12.289  253.591   2.3980  254.827   2.3999 -1.236786 3.392620 
1 1 1    8    6   13 o   57.320   0.6334   32.850   0.5173   31.717   1.0199   34.015   1.0497   56.318   0.8984   58.322   0.8930 -2.003971 1.266714 
1 1 1    8    6   14 o   92.210   0.7982   85.031   1.0471   84.468   2.1092   85.586   2.0795   91.906   1.1404   92.513   1.1172 -0.6067581 1.596420 
1 1 1    8    6   15 f  131.160   1.0603  172.009   1.9778  169.331   3.9114  174.748   4.0006  130.127   1.4944  132.192   1.5046 -2.064896 2.120593 
1 1 1    8    6   16 o   76.624   1.0147   58.841   1.1053   55.909   2.2875   61.583   2.1389   74.772   1.5143   78.475   1.3512 -3.702568 2.029462 
1 1 1    8    6   17 o   74.222   0.9893   55.232   1.0445   50.928   2.1191   59.414   2.0597   71.364   1.4696   77.081   1.3247 -5.716858 1.978507 
1 1 1    8    6   18 o  246.763   1.7786  608.912   6.2383  610.018   12.546  607.820   12.408  246.985   2.5270  246.540   2.5037 0.4454193 3.557228 
1 1 1    8    6   19 o   69.493   0.9637   48.322   0.9552   47.195   1.9508   49.403   1.8716   68.699   1.4054   70.287   1.3190 -1.588821 1.927422 
1 1 1    8    6   20 o   64.961   0.7578   42.021   0.6922   44.026   1.5547   40.412   1.2477   66.352   1.1614   63.570   0.9739 2.781948 1.515672 
1 1 1    8    6   21 o   99.962   1.3066   99.887   1.8095  100.192   4.2184   99.658   3.1688  100.096   2.0855   99.829   1.5747 0.2674637 2.613191 
1 1 1    8    6   22 o  152.671   1.6600  233.635   3.5389  228.310   7.9516  237.905   6.3771  151.099   2.6087  154.242   2.0536 -3.142517 3.320052 
1 1 1    8    6   23 o   95.968   1.4852   91.227   1.9236   96.548   4.8720   87.755   3.1787   98.259   2.4486   93.678   1.6815 4.581375 2.970407 
1 1 1    8    6   24 o   29.286   1.5029   8.2490   0.6231   11.625   1.5547   5.9910   1.0398   34.096   2.2083   24.476   2.0391 9.619646 3.005741 
1 1 1    8    6   25 o  110.557   1.2903  121.793   2.0241  129.890   4.3670  114.799   3.7728  113.969   1.9000  107.144   1.7464 6.825127 2.580686 
1 1 1    8    6   26 o  106.785   1.2197  114.032   1.8566  111.372   3.6936  116.720   3.7332  105.533   1.7357  108.037   1.7141 -2.503769 2.439457 
1 1 1    8    6   27 o  211.395   1.8103  446.762   5.4240  449.143   11.447  444.618   10.308  211.930   2.6837  210.860   2.4304 1.070374 3.620631 
1 1 1    8    6   28 o   97.396   1.1516   94.847   1.5983   94.340   3.1193   95.380   3.2777   97.129   1.5927   97.663   1.6639 -0.5337753 2.303293 
1 1 1    8    6   29 o  142.980   2.1606  203.439   4.3091  196.850   7.5654  212.159   10.011  140.303   2.6707  145.657   3.3970 -5.353592 4.321133 
1 1 1    8    6   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   31 o  183.330   4.7958  336.098   17.814  336.098   17.814  ?   ?   183.330   4.7958  ?   ?       ?      ? 
1 1 1    8    6   32 o  156.475   1.4984  244.606   3.3207  248.818   7.1000  240.906   6.2385  157.740   2.2347  155.211   1.9968 2.528183 2.996890 
1 1 1    8    6   33 o   74.893   1.1967   56.193   1.2424   55.374   2.8915   56.810   2.1785   74.414   1.9181   75.372   1.4316 -0.9586029 2.393459 
1 1 1    8    6   34 o  219.387   1.9071  481.670   5.9338  473.365   12.378  489.317   11.398  217.569   2.8263  221.205   2.5614 -3.635757 3.814271 
1 1 1    8    6   35 o  259.608   2.2985  673.959   8.4910  673.364   16.874  674.562   17.092  259.492   3.2312  259.723   3.2698 -0.2307739 4.596931 
1 1 1    8    6   36 o  123.700   1.3565  153.014   2.3914  154.923   4.8027  151.121   4.7631  124.468   1.9146  122.931   1.9223 1.537003 2.713039 
1 1 1    8    6   37 o   99.570   1.1814   99.230   1.6682   97.677   3.5352  100.618   3.1589   98.832   1.7726  100.309   1.5624 -1.476845 2.362866 
1 1 1    8    6   38 o   46.335   1.5110   21.395   0.9892   22.053   2.2875   20.894   1.7428   46.960   2.3754   45.710   1.8682 1.250217 3.022077 
1 1 1    8    6   39 o   57.830   1.2210   33.317   0.9878   34.401   2.2974   32.500   1.7329   58.652   1.9268   57.008   1.5001 1.643822 2.441926 
1 1 1    8    6   40 o   37.880   1.7501   13.966   0.9412   17.468   2.2974   11.536   1.5943   41.795   2.6635   33.965   2.2710 7.829418 3.500271 
1 1 1    8    6   41 o  107.150   1.3583  114.706   2.0361  115.729   4.6145  113.897   3.6441  107.578   2.1238  106.723   1.6938 0.8548508 2.716518 
1 1 1    8    6   42 o   41.612   5.1481   16.683   2.9767   15.002   4.5848   19.795   8.4864   38.733   5.5246   44.491   8.6887 -5.758865 10.29629 
1 1 1    8    6   43 o  182.341   8.8647   0.0000   0.0000  ?   ?   332.483   33.114  ?   ?   182.341   8.8647      ?      ? 
1 1 1    8    6   44 o  134.581   1.4379  180.800   2.7040  183.898   6.1395  178.362   4.8324  135.609   2.2451  133.552   1.7971 2.056549 2.875749 
1 1 1    8    6   45 o   85.210   1.2685   72.724   1.5043   71.723   3.4559   73.496   2.6637   84.689   2.0164   85.730   1.5397 -1.040100 2.537028 
1 1 1    8    6   46 o   57.995   1.4861   32.774   1.1651   37.906   3.0598   29.618   1.8815   61.568   2.4367   54.423   1.7020 7.145668 2.972233 
1 1 1    8    6   47 o   73.753   1.4444   54.435   1.5223   53.552   3.1787   55.246   2.9212   73.179   2.1405   74.327   1.9398 -1.147964 2.888709 
1 1 1    8    6   48 f   26.472   2.7117   6.5482   1.0147   9.5162   2.8222   4.8819   1.5844   30.848   4.2777   22.095   3.3339 8.753366 5.423412 
1 1 1    8    6   49 o   64.473   1.5336   42.072   1.3222   39.273   3.3173   43.927   2.1983   62.668   2.5931   66.277   1.6382 -3.609371 3.067197 
1 1 1    8    6   50 f   65.940   1.8442   43.465   1.7491   43.848   3.6639   43.115   3.3470   66.218   2.7111   65.662   2.5010 0.5556412 3.688491 
1 1 1    8    6   51 o   32.188   3.0834   10.400   1.4899   8.7636   2.9311   12.091   3.0301   29.603   4.5941   34.772   4.1138 -5.168451 6.166819 
1 1 1    8    6   52 o   27.508   3.6936   7.5832   1.5669   7.2585   3.2678   7.8823   3.0103   26.942   5.5027   28.075   4.9285 -1.133924 7.387140 
1 1 1    8    6   53 o   59.798   1.9708   35.739   1.7047   36.936   3.4955   34.599   3.3272   60.775   2.8108   58.821   2.7633 1.954056 3.941667 
1 1 1    8    6   54 f   39.363   3.0750   15.499   1.8043   16.695   3.6639   14.339   3.5550   40.860   4.2613   37.866   4.4344 2.993622 6.149998 
1 1 1    8    6   55 o   21.962   4.8024   4.8372   1.7178   4.4165   3.4757   5.2483   3.3965   21.015   7.0777   22.909   6.4929 -1.893709 9.604775 
1 1 1    8    6   56 o   95.736   1.6227   91.625   2.2215   90.488   4.3274   92.825   4.5650   95.125   2.2480   96.346   2.3406 -1.220535 3.245316 
1 1 1    8    6   57 o   4.9755   15.011   0.5000   2.5481   0.9902   3.8421  -0.4654   7.5654   9.9511   12.032   0.0000   27.505 9.951082 30.02170 
1 1 1    8    6   58 o   61.261   2.3553   37.590   2.0916   39.897   4.1392   35.233   4.2283   63.164   3.1957   59.357   3.4609 3.806717 4.710651 
1 1 1    8    6   59 o   28.085   4.8447   7.9969   2.1192   5.6147   4.0996   10.546   4.3868   23.695   7.4724   32.475   6.1683 -8.779419 9.689441 
1 1 1    8    6   60 o   66.671   2.5192   44.435   2.4376   46.660   4.9710   42.293   4.7829   68.308   3.5466   65.033   3.5788 3.275017 5.038445 
1 1 1    8    6   61 o   59.985   2.5635   35.963   2.2384   35.233   4.3472   36.738   4.6145   59.357   3.5554   60.612   3.6940 -1.254631 5.127059 
1 1 1    8    6   62 o   45.686   3.3379   20.893   2.2652   19.537   4.5254   22.251   4.5353   44.201   4.8527   47.171   4.5845 -2.969467 6.675842 
1 1 1    8    7    0 o   22.495   0.7576   5.0601   0.3466   5.0601   0.3466   5.0601   0.3466   22.495   0.7576   22.495   0.7576 -0.000000 0.000000 
1 1 1    8    7    1 o   99.169   0.8788   98.324   1.2399   96.865   2.4360   99.836   2.5251   98.420   1.2299   99.918   1.2557 -1.497810 1.757655 
1 1 1    8    7    2 f  134.031   1.0960  179.640   2.0894  180.501   4.1986  178.788   4.1590  134.351   1.5536  133.712   1.5463 0.6390839 2.191933 
1 1 1    8    7    3 f  164.712   1.4354  271.216   3.3628  276.485   6.8723  266.167   6.5851  166.278   2.0538  163.146   2.0058 3.132233 2.870799 
1 1 1    8    7    4 o  194.624   1.3880  378.775   3.8395  380.500   7.7338  377.074   7.6249  195.064   1.9724  194.184   1.9535 0.8802338 2.776047 
1 1 1    8    7    5 o  168.476   1.1560  283.842   2.7677  283.575   5.5354  284.110   5.5354  168.397   1.6356  168.556   1.6341 -0.1587067 2.312048 
1 1 1    8    7    6 o   71.714   0.6601   51.453   0.6730   50.552   1.3764   52.314   1.3170   71.100   0.9615   72.329   0.9048 -1.228928 1.320240 
1 1 1    8    7    7 o  161.320   1.1949  260.141   2.7389  254.997   5.3473  265.543   5.6147  159.686   1.6656  162.955   1.7138 -3.268661 2.389827 
1 1 1    8    7    8 o  115.788   1.0546  134.065   1.7376  133.772   3.4361  134.366   3.5154  115.660   1.4760  115.916   1.5065 -0.2565613 2.109110 
1 1 1    8    7    9 o  140.870   1.2989  198.450   2.6042  197.365   5.2384  199.523   5.1790  140.487   1.8522  141.253   1.8215 -0.7662201 2.597744 
1 1 1    8    7   10 o  277.407   1.9021  769.700   7.4869  764.733   15.438  774.378   14.537  276.538   2.7773  278.276   2.5998 -1.738403 3.804257 
1 1 1    8    7   11 o  168.494   1.2756  283.880   3.0301  284.189   6.5554  283.615   5.6345  168.579   1.9332  168.409   1.6646 0.1704254 2.551145 
1 1 1    8    7   12 o  105.871   1.0026  112.268   1.5076  103.579   3.0202  120.928   3.0103  101.774   1.4731  109.967   1.3603 -8.193497 2.005146 
1 1 1    8    7   13 o   16.456   1.1725   2.7889   0.2751   2.1686   0.6040   3.3074   0.5050   14.726   1.9251   18.186   1.3392 -3.460011 2.345066 
1 1 1    8    7   14 o  126.901   1.0346  161.041   1.8498  161.003   4.0204  161.072   3.4262  126.887   1.5745  126.914   1.3427 -0.2730560E-01 2.069259 
1 1 1    8    7   15 o  211.573   1.5697  447.385   4.6777  450.767   10.180  444.509   8.6547  212.313   2.3839  210.834   2.0426 1.478989 3.139331 
1 1 1    8    7   16 o   58.474   0.8667   34.205   0.7207   33.965   1.5250   34.421   1.3665   58.280   1.2940   58.669   1.1533 -0.3894958 1.733308 
1 1 1    8    7   17 o  116.677   1.5458  136.102   2.5737  134.009   5.0502  138.277   5.2483  115.762   2.1611  117.591   2.2108 -1.828957 3.091606 
1 1 1    8    7   18 o  174.798   1.9468  306.297   4.8304  288.705   9.9618  322.858   9.3776  169.913   2.9066  179.682   2.5908 -9.769394 3.893651 
1 1 1    8    7   19 o  218.723   1.6727  478.469   5.1936  480.583   10.071  476.216   10.724  219.222   2.2850  218.224   2.4435 0.9982910 3.345444 
1 1 1    8    7   20 o   80.359   1.0525   64.613   1.2038   65.475   2.3172   63.682   2.5053   80.916   1.4194   79.801   1.5546 1.115204 2.105073 
1 1 1    8    7   21 o  140.559   1.1306  197.557   2.2599  198.474   4.5749  196.662   4.4660  140.881   1.6144  140.236   1.5834 0.6446228 2.261294 
1 1 1    8    7   22 o  179.570   1.4742  322.445   3.7653  319.947   7.4961  324.967   7.5654  178.870   2.0833  180.268   2.0863 -1.397919 2.948339 
1 1 1    8    7   23 o   25.005   1.0724   6.2801   0.3885   5.6444   0.7922   6.8921   0.7625   23.758   1.6125   26.253   1.4141 -2.494873 2.144730 
1 1 1    8    7   24 o   82.077   0.8219   67.364   0.9599   67.445   1.9706   67.287   1.8716   82.125   1.1911   82.029   1.1330 0.9651184E-01 1.643883 
1 1 1    8    7   25 o   86.077   1.1802   70.779   1.3890   53.770   2.2677   97.667   3.5847   73.328   1.5303   98.827   1.7973 -25.49876 2.360487 
1 1 1    8    7   26 o   36.828   1.8826   13.761   0.9547   12.596   2.3370   14.566   1.6141   35.491   3.1524   38.166   2.0590 -2.675362 3.765239 
1 1 1    8    7   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   29 o   24.818   8.4550   6.1593   4.9116   6.1593   4.9116  ?   ?    24.818   8.4550  ?   ?       ?      ? 
1 1 1    8    7   30 o  119.961   1.3564  144.618   2.2757  137.416   5.0403  150.546   4.1491  117.224   2.1305  122.697   1.6793 -5.472870 2.712761 
1 1 1    8    7   31 o   61.887   1.0453   38.275   0.9252   36.906   1.8022   39.719   1.9013   60.751   1.4656   63.023   1.4908 -2.272125 2.090562 
1 1 1    8    7   32 o   77.456   1.1978   59.987   1.3200   59.870   2.4954   60.117   2.8024   77.376   1.5961   77.535   1.7866 -0.1598053 2.395679 
1 1 1    8    7   33 o   62.581   1.0843   39.170   0.9688   39.015   2.0201   39.313   1.8617   62.462   1.5966   62.700   1.4674 -0.2373505 2.168534 
1 1 1    8    7   34 o  160.594   1.3695  257.851   3.1280  254.630   6.1395  261.196   6.3771  159.571   1.9123  161.615   1.9610 -2.044083 2.739072 
1 1 1    8    7   35 o  137.823   1.4336  189.944   2.8146  188.809   5.5850  191.097   5.6741  137.408   2.0174  138.238   2.0373 -0.8298645 2.867157 
1 1 1    8    7   36 o   63.713   1.1126   40.558   1.0138   39.243   1.9607   41.966   2.0993   62.644   1.5459   64.781   1.6005 -2.137054 2.225163 
1 1 1    8    7   37 o  106.456   1.2298  113.435   1.8629  110.115   3.8223  116.591   3.6342  104.936   1.8057  107.977   1.6699 -3.041702 2.459545 
1 1 1    8    7   38 o  128.787   1.2608  165.837   2.3114  164.370   4.5353  167.361   4.7135  128.207   1.7567  129.368   1.8091 -1.161041 2.521687 
1 1 1    8    7   39 o  105.610   1.1450  111.539   1.7228  111.204   3.4856  111.868   3.4064  105.453   1.6399  105.767   1.5983 -0.3141098 2.289948 
1 1 1    8    7   40 o   0.0000   6.0530  -3.8318   0.3610  -3.7926   0.6437  -3.8817   0.8219   0.0000   8.0228   0.0000   9.0659 0.000000 12.10601 
1 1 1    8    7   41 o  206.040   4.4763  424.526   18.646  424.526   18.646  ?   ?   206.040   4.4763  ?   ?       ?      ? 
1 1 1    8    7   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   43 o  101.902   1.2374  103.859   1.7953  103.302   3.7134  104.381   3.4757  101.637   1.8107  102.167   1.6871 -0.5296021 2.474817 
1 1 1    8    7   44 o   73.324   1.1340   53.772   1.1875   54.047   2.3172   53.483   2.4360   73.517   1.5594   73.132   1.6469 0.3848877 2.268064 
1 1 1    8    7   45 o   95.183   1.1850   90.591   1.6090   91.845   3.2480   89.359   3.1886   95.836   1.6798   94.530   1.6718 1.305641 2.369943 
1 1 1    8    7   46 o   21.924   2.1641   4.7953   0.7163   4.3571   1.3665   5.2780   1.5052   20.874   3.0505   22.974   3.0706 -2.100290 4.328278 
1 1 1    8    7   47 o   19.851   2.1176   4.0123   0.6097   4.3571   1.0596   3.5451   1.4358   20.874   2.4001   18.828   3.4896 2.045237 4.235294 
1 1 1    8    7   48 o  117.104   1.2641  137.140   2.1090  136.435   4.2580  137.832   4.1788  116.805   1.8087  117.402   1.7664 -0.5961533 2.528167 
1 1 1    8    7   49 o   41.190   1.5827   16.980   0.9444   17.299   1.8220   16.636   1.9607   41.593   2.1355   40.787   2.3366 0.8053665 3.165466 
1 1 1    8    7   50 o   54.981   1.3761   30.116   1.0828   28.430   2.0102   32.084   2.3469   53.320   1.8528   56.643   2.0351 -3.322948 2.752203 
1 1 1    8    7   51 o   75.207   1.1946   56.562   1.2848   56.107   2.5647   57.018   2.5746   74.905   1.6929   75.510   1.6860 -0.6056747 2.389218 
1 1 1    8    7   52 o   82.630   1.3528   68.265   1.5989   67.208   3.1490   69.356   3.2480   81.980   1.8986   83.281   1.9277 -1.300262 2.705679 
1 1 1    8    7   53 o   52.093   1.4502   27.139   1.0892   26.380   2.1686   27.905   2.1884   51.361   2.0694   52.825   2.0323 -1.463692 2.900493 
1 1 1    8    7   54 o   35.387   1.4188   12.509   0.7293   12.061   1.4061   12.992   1.5151   34.729   1.9686   36.044   2.0437 -1.315216 2.837674 
1 1 1    8    7   55 o   68.398   1.3404   46.777   1.3142   47.185   2.6736   46.383   2.5845   68.691   1.9193   68.105   1.8717 0.5863419 2.680894 
1 1 1    8    7   56 o   40.525   1.6933   16.428   0.9872   16.478   1.8121   16.369   2.1686   40.593   2.1739   40.458   2.5967 0.1343918 3.386579 
1 1 1    8    7   57 o   45.726   1.5275   20.684   0.9968   18.656   1.7725   23.290   2.2776   43.193   2.0053   48.260   2.3046 -5.067444 3.054945 
1 1 1    8    7   58 o   55.910   1.4349   31.099   1.1480   28.766   2.1191   33.856   2.5053   53.634   1.9404   58.186   2.1144 -4.551788 2.869842 
1 1 1    8    7   59 o   33.899   1.7010   11.486   0.8430   11.338   1.6240   11.645   1.7527   33.672   2.3308   34.125   2.4781 -0.4527817 3.402007 
1 1 1    8    7   60 o   32.393   1.7747   10.516   0.8393   10.863   1.5943   10.130   1.7725   32.959   2.3358   31.828   2.6724 1.131056 3.549309 
1 1 1    8    7   61 o   74.879   2.4149   56.032   2.6079   56.889   5.4859   55.255   4.9710   75.425   3.5530   74.334   3.2717 1.091019 4.829885 
1 1 1    8    8    0 o   94.142   1.1500   88.627   2.1785   88.627   2.1785   88.627   2.1785   94.142   1.1500   94.142   1.1500 -0.000000 0.000000 
1 1 1    8    8    1 o  185.654   1.3891  344.634   3.6579  345.634   7.6249  343.712   7.0307  185.912   2.0395  185.395   1.8865 0.5173798 2.778219 
1 1 1    8    8    2 o   36.811   0.5785   13.546   0.3043   13.784   0.6239   13.319   0.5941   37.127   0.8309   36.495   0.8051 0.6321640 1.156964 
1 1 1    8    8    3 o  233.381   1.8976  544.533   6.2775  547.464   13.210  541.879   11.962  233.980   2.8060  232.783   2.5553 1.196518 3.795204 
1 1 1    8    8    4 o  111.604   1.2232  121.997   1.9073  150.338   4.5056  101.193   3.3074  122.613   1.8238  100.595   1.6307 22.01795 2.446496 
1 1 1    8    8    5 o   78.230   0.7962   61.231   0.8853   60.325   1.8319   62.078   1.7131   77.669   1.1705   78.790   1.0797 -1.120247 1.592459 
1 1 1    8    8    6 o   69.631   0.7045   48.444   0.6959   49.245   1.4755   47.730   1.3170   70.175   1.0435   69.087   0.9467 1.087936 1.408948 
1 1 1    8    8    7 o   69.520   0.7621   48.434   0.7510   46.502   1.5745   50.195   1.4358   68.192   1.1448   70.849   1.0062 -2.656487 1.524152 
1 1 1    8    8    8 o   70.208   0.8330   49.121   0.8297   46.462   1.5448   52.205   1.7923   68.163   1.1239   72.253   1.2298 -4.090256 1.666022 
1 1 1    8    8    9 o   56.722   0.7279   32.160   0.5888   32.896   1.2081   31.460   1.1487   57.355   1.0437   56.089   1.0148 1.265690 1.455704 
1 1 1    8    8   10 o  114.433   0.9915  130.951   1.6135  130.860   3.2876  131.038   3.1688  114.394   1.4280  114.472   1.3758 -0.7788849E-01 1.982972 
1 1 1    8    8   11 f   51.236   0.7042   26.255   0.5145   26.123   1.0596   26.380   1.0001   51.110   1.0262   51.361   0.9646 -0.2512550 1.408392 
1 1 1    8    8   12 o  138.249   1.0462  191.012   2.0490  193.483   4.3274  188.789   3.8916  139.098   1.5469  137.401   1.4089 1.697556 2.092372 
1 1 1    8    8   13 o   45.017   0.6964   20.267   0.4480   20.191   0.9110   20.340   0.8813   44.934   1.0025   45.099   0.9667 -0.1649780 1.392707 
1 1 1    8    8   14 o  154.474   1.1084  238.625   2.4334  238.331   4.9017  238.915   4.8324  154.380   1.5795  154.569   1.5554 -0.1891022 2.216715 
1 1 1    8    8   15 f   70.770   0.7199   50.054   0.7239   50.809   1.5151   49.363   1.3863   71.281   1.0549   70.259   0.9798 1.021439 1.439732 
1 1 1    8    8   16 o  128.658   0.9927  165.531   1.8118  165.459   3.7728  165.598   3.4856  128.631   1.4583  128.685   1.3473 -0.5387878E-01 1.985370 
1 1 1    8    8   17 o  155.509   1.1222  241.827   2.4803  242.282   5.0106  241.381   4.9116  155.654   1.6013  155.364   1.5727 0.2897339 2.244453 
1 1 1    8    8   18 o   84.071   0.8170   70.686   0.9779   69.554   1.9607   71.812   1.9508   83.399   1.1673   84.742   1.1433 -1.342766 1.633929 
1 1 1    8    8   19 o   68.982   0.8279   47.581   0.8144   48.086   1.6438   47.086   1.6141   69.344   1.1753   68.619   1.1662 0.7249298 1.655703 
1 1 1    8    8   20 o  239.349   1.8917  572.878   6.4390  572.468   12.863  573.290   12.893  239.263   2.6732  239.435   2.6774 -0.1716919 3.783417 
1 1 1    8    8   21 f   40.696   0.8856   16.561   0.5171   16.527   1.0100   16.596   1.0596   40.654   1.2238   40.739   1.2803 -0.8516312E-01 1.771152 
1 1 1    8    8   22 o   92.518   0.9928   85.184   1.3032   96.261   2.8024   75.555   2.4360   98.113   1.4179   86.923   1.3901 11.19025 1.985669 
1 1 1    8    8   23 o  107.290   1.0164  114.875   1.5456  110.937   2.9014  119.364   3.3074  105.326   1.3684  109.254   1.5033 -3.927185 2.032866 
1 1 1    8    8   24 o   39.827   2.0827   16.317   1.1520   13.378   2.6637   18.557   2.0300   36.576   3.4762   43.078   2.2950 -6.501804 4.165465 
1 1 1    8    8   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8   27 o   0.0000   6.9480  -4.0853   0.4782  -4.2283   0.8714  -3.9114   1.0596   0.0000   9.3349   0.0000   10.293 0.000000 13.89593 
1 1 1    8    8   28 o  242.567   1.7876  588.385   6.1642  587.747   12.319  589.025   12.338  242.435   2.5274  242.698   2.5287 -0.2633209 3.575252 
1 1 1    8    8   29 o   98.631   1.2297   97.267   1.7302   95.786   3.4163   98.786   3.5055   97.870   1.7300   99.391   1.7481 -1.521042 2.459443 
1 1 1    8    8   30 o   38.898   0.9339   15.133   0.5222   15.002   1.0596   15.260   1.0299   38.733   1.3445   39.064   1.2967 -0.3309441 1.867848 
1 1 1    8    8   31 o   24.122   1.3077   5.7993   0.4613   6.6643   0.9803   5.0304   0.8714   25.815   1.8336   22.429   1.8651 3.386742 2.615483 
1 1 1    8    8   32 o   58.190   1.3565   33.214   1.0845   37.629   2.7232   30.291   1.8022   61.343   2.1809   55.038   1.6136 6.304920 2.712923 
1 1 1    8    8   33 o   71.540   1.1640   51.000   1.1743   52.998   2.6340   49.393   2.1191   72.799   1.7872   70.280   1.4918 2.519211 2.327959 
1 1 1    8    8   34 o  162.582   1.7894  263.103   4.1218  284.268   8.9716  245.114   7.6249  168.603   2.6399  156.561   2.4165 12.04134 3.578873 
1 1 1    8    8   35 o   52.036   1.7700   27.258   1.3160   25.033   2.8222   29.202   2.4657   50.033   2.7450   54.039   2.2352 -4.005783 3.539928 
1 1 1    8    8   36 o  133.142   1.2642  177.265   2.3963  176.560   4.7730  177.976   4.8126  132.876   1.7840  133.408   1.7917 -0.5317841 2.528424 
1 1 1    8    8   37 o   66.493   1.4137   44.203   1.3488   46.125   2.7430   42.343   2.6538   67.916   1.9902   65.071   2.0082 2.844421 2.827342 
1 1 1    8    8   38 o  103.220   1.3915  106.559   2.0486  105.966   4.1986  107.124   4.0006  102.940   2.0196  103.501   1.9149 -0.5612259 2.783070 
1 1 1    8    8   39 o   82.131   3.5407   67.455   5.9414   67.455   5.9414  ?   ?    82.131   3.5407  ?   ?       ?      ? 
1 1 1    8    8   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8   41 o   36.303   1.7893   13.179   0.9506   13.368   1.9112   12.992   1.8914   36.563   2.5263   36.044   2.5345 0.5182571 3.578543 
1 1 1    8    8   42 o   32.757   2.5665   10.709   1.2493   12.447   2.6340   9.1399   2.3766   35.281   3.5540   30.232   3.7037 5.048462 5.133011 
1 1 1    8    8   43 o  100.207   1.2004  100.413   1.7156   99.866   3.4163  100.965   3.4460   99.933   1.6949  100.481   1.7004 -0.5484467 2.400855 
1 1 1    8    8   44 o   59.620   1.1937   35.597   1.0137   36.332   1.9112   34.767   2.1587   60.276   1.5650   58.964   1.8030 1.312126 2.387480 
1 1 1    8    8   45 o   95.442   1.1908   91.087   1.6214   89.765   3.2183   92.429   3.2678   94.745   1.6834   96.140   1.6847 -1.395477 2.381662 
1 1 1    8    8   46 o   18.616   2.1734   3.4620   0.6164   3.4064   1.1586   3.5253   1.3170   18.457   2.9094   18.776   3.2295 -0.3191566 4.346741 
1 1 1    8    8   47 o   53.807   1.3584   28.944   1.0518   28.044   2.0696   29.876   2.1389   52.956   1.9193   54.659   1.9228 -1.702316 2.716768 
1 1 1    8    8   48 o   74.593   1.2502   55.643   1.3342   55.800   2.6439   55.483   2.6935   74.699   1.7492   74.487   1.7866 0.2124023 2.500339 
1 1 1    8    8   49 o   64.425   1.1352   41.503   1.0470   41.758   2.1191   41.253   2.0696   64.621   1.6194   64.229   1.5914 0.3919525 2.270440 
1 1 1    8    8   50 o   71.225   1.6397   50.730   1.6784   50.710   3.3371   50.750   3.3767   71.211   2.3058   71.239   2.3318 -0.2780151E-01 3.279340 
1 1 1    8    8   51 o   60.686   1.3953   36.881   1.2085   37.639   2.2776   36.025   2.5746   61.351   1.8289   60.021   2.1078 1.329880 2.790631 
1 1 1    8    8   52 o   58.437   1.6703   32.429   1.2742   41.154   3.6738   27.796   1.9508   64.152   2.8022   52.722   1.8187 11.42973 3.340621 
1 1 1    8    8   53 o   47.636   1.4735   22.719   1.0112   23.310   1.9508   22.082   2.0993   48.281   1.9797   46.992   2.1830 1.288826 2.946944 
1 1 1    8    8   54 o   59.407   1.4390   35.289   1.2240   35.233   2.3172   35.352   2.5944   59.357   1.9208   59.457   2.1431 -0.1000137 2.877937 
1 1 1    8    8   55 o   56.028   1.4166   31.440   1.1346   32.133   2.1389   30.658   2.4162   56.686   1.8562   55.370   2.1405 1.316719 2.833259 
1 1 1    8    8   56 o   13.612   3.2224   2.0197   0.6690   2.8024   1.2378   1.0992   1.4557   16.740   3.3599   10.484   5.4997 6.256196 6.444799 
1 1 1    8    8   57 o   25.164   2.4614   6.3356   0.9351   6.4465   1.8220   6.2187   1.9211   25.390   3.3651   24.937   3.5930 0.4525490 4.922739 
1 1 1    8    8   58 o   19.529   3.0980   3.7925   0.9448   3.0896   1.7527   4.6145   2.0498   17.577   4.4281   21.481   4.3339 -3.904318 6.196000 
1 1 1    8    8   59 o   82.760   1.7814   67.337   2.0524   76.674   4.9710   60.771   3.4955   87.564   2.7939   77.956   2.2107 9.608078 3.562734 
1 1 1    8    8   60 o   14.710   7.6720   2.2826   2.1189   3.3470   4.2778   1.2378   4.1986   18.295   9.3183   11.126   12.190 7.169193 15.34400 
1 1 1    8    9    0 o   78.557   0.9273   61.712   1.4656   61.712   1.4656   61.712   1.4656   78.557   0.9273   78.557   0.9273 -0.000000 0.000000 
1 1 1    8    9    1 o  117.351   0.8876  137.695   1.4791  138.307   3.0499  137.119   2.8717  117.604   1.2896  117.098   1.2198 0.5062943 1.775151 
1 1 1    8    9    2 o   76.512   0.6663   58.545   0.7253   57.830   1.4557   59.256   1.4458   76.046   0.9511   76.978   0.9334 -0.9318466 1.332636 
1 1 1    8    9    3 o   52.938   0.7549   27.701   0.5629   31.529   1.2873   24.726   1.0001   56.151   1.1348   49.726   0.9957 6.425365 1.509717 
1 1 1    8    9    4 o  181.819   1.2881  330.542   3.3233  329.404   6.4267  331.760   6.8822  181.495   1.7619  182.143   1.8795 -0.6481018 2.576240 
1 1 1    8    9    5 o   20.427   1.2195   4.1573   0.3621   4.3274   0.8120   4.0204   0.6536   20.802   1.8678   20.051   1.5684 0.7514114 2.439006 
1 1 1    8    9    6 o  147.482   1.4024  217.368   2.9296  215.130   5.5156  219.903   6.2484  146.673   1.8684  148.291   2.0921 -1.618149 2.804890 
1 1 1    8    9    7 o   47.784   0.6785   22.813   0.4619   22.389   0.8813   23.281   0.9704   47.317   0.9223   48.250   0.9954 -0.9325562 1.356974 
1 1 1    8    9    8 o  172.247   1.4000  296.578   3.3934  295.379   6.2484  298.003   7.4268  171.866   1.8083  172.628   2.1379 -0.7617493 2.800079 
1 1 1    8    9    9 o  168.907   1.4807  285.895   3.4869  290.527   6.2781  280.109   7.8427  170.448   1.8318  167.365   2.3268 3.083755 2.961355 
1 1 1    8    9   10 o   69.863   0.7932   48.814   0.7893   49.037   1.5448   48.581   1.6141   70.026   1.0944   69.700   1.1484 0.3260040 1.586405 
1 1 1    8    9   11 o   91.770   1.1215   81.558   1.3934   99.064   3.6144   70.574   2.2677   99.531   1.7994   84.009   1.3390 15.52214 2.242960 
1 1 1    8    9   12 o  145.746   1.3294  212.419   2.7578  213.575   5.5255  211.268   5.5057  146.142   1.8784  145.350   1.8818 0.7915344 2.658841 
1 1 1    8    9   13 o  135.557   1.2007  183.618   2.3083  186.641   4.8720  180.897   4.3868  136.616   1.7716  134.498   1.6210 2.118439 2.401309 
1 1 1    8    9   14 o  163.917   1.5775  268.498   3.6599  271.672   7.8427  265.721   6.8624  164.825   2.3622  163.010   2.0915 1.815353 3.155021 
1 1 1    8    9   15 o   85.341   0.8716   72.827   1.0595   73.416   2.1389   72.248   2.0993   85.683   1.2392   84.999   1.2261 0.6846008 1.743223 
1 1 1    8    9   16 o   74.725   0.9521   55.936   1.0125   60.929   2.0300   50.968   2.0201   78.057   1.2897   71.392   1.4010 6.665703 1.904252 
1 1 1    8    9   17 o   67.006   0.7131   44.898   0.6808   44.888   1.3665   44.907   1.3566   66.998   1.0122   67.013   1.0047 -0.1477814E-01 1.426148 
1 1 1    8    9   18 o   61.512   1.0663   37.893   0.9320   37.045   1.9904   38.639   1.7527   60.865   1.6137   62.160   1.3942 -1.295906 2.132566 
1 1 1    8    9   19 o  128.240   1.1586  164.480   2.1139  162.706   4.2778  166.212   4.1788  127.556   1.6660  128.923   1.6106 -1.366753 2.317211 
1 1 1    8    9   20 o  212.452   1.6385  451.351   4.9391  451.500   10.269  451.213   9.5162  212.485   2.4028  212.418   2.2283 0.6758118E-01 3.276975 
1 1 1    8    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9   24 f  151.090   1.2429  228.281   2.6712  229.805   5.3572  226.765   5.3275  151.593   1.7568  150.587   1.7586 1.006027 2.485780 
1 1 1    8    9   25 o  113.351   1.0911  128.643   1.7557  132.346   3.3965  124.681   3.6342  115.042   1.4669  111.661   1.6156 3.380852 2.182200 
1 1 1    8    9   26 o  156.518   1.2390  244.979   2.7578  245.669   5.5255  244.292   5.5057  156.738   1.7529  156.298   1.7515 0.4396973 2.477942 
1 1 1    8    9   27 o  126.359   1.1877  159.645   2.1360  157.914   4.2085  161.429   4.3373  125.664   1.6635  127.055   1.6955 -1.391014 2.375307 
1 1 1    8    9   28 o   66.184   0.8701   43.801   0.8218   43.630   1.6240   43.977   1.6636   66.053   1.2181   66.315   1.2427 -0.2618408 1.740106 
1 1 1    8    9   29 o  129.949   1.1260  168.854   2.0816  170.133   4.2184  167.608   4.1095  130.435   1.6072  129.464   1.5775 0.9715729 2.252001 
1 1 1    8    9   30 o   44.752   1.5619   19.847   1.0003   25.251   2.2181   15.408   1.8220   50.250   2.1606   39.253   2.2561 10.99730 3.123794 
1 1 1    8    9   31 o  124.000   1.1863  153.760   2.0943  154.131   4.1788  153.388   4.1986  124.149   1.6717  123.850   1.6836 0.2994690 2.372585 
1 1 1    8    9   32 o  212.921   1.6647  453.353   5.0400  453.194   10.160  453.510   10.001  212.883   2.3730  212.958   2.3354 -0.7440186E-01 3.329475 
1 1 1    8    9   33 o   32.537   1.2692   10.601   0.5987   10.170   1.2279   11.011   1.1685   31.890   1.8704   33.184   1.7163 -1.293465 2.538457 
1 1 1    8    9   34 o   25.930   1.5521   6.7393   0.5912   6.3672   1.2180   7.0901   1.1487   25.233   2.3079   26.627   2.0760 -1.393877 3.104250 
1 1 1    8    9   35 o  121.314   1.1158  147.117   1.9232  148.675   4.0006  145.674   3.7035  121.932   1.6296  120.696   1.5246 1.236641 2.231593 
1 1 1    8    9   36 o   73.609   1.0812   54.043   1.1289   56.157   2.4558   52.245   2.0894   74.938   1.6210   72.281   1.4312 2.656898 2.162402 
1 1 1    8    9   37 f   38.270   10.287   14.646   8.9320   14.646   8.9320  ?   ?    38.270   10.287  ?   ?       ?      ? 
1 1 1    8    9   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9   39 o   66.170   1.3905   43.974   1.3067   41.392   2.7925   46.244   2.4558   64.337   2.1348   68.003   1.7823 -3.666458 2.780989 
1 1 1    8    9   40 o   62.113   1.5941   38.544   1.4242   40.065   2.9509   37.124   2.7529   63.297   2.2896   60.930   2.2187 2.367458 3.188216 
1 1 1    8    9   41 o   0.0000   6.6195  -1.0424   0.4341  -0.8813   0.7922  -1.2378   0.9605   0.0000   8.9005   0.0000   9.8007 0.000000 13.23905 
1 1 1    8    9   42 o   85.237   1.1513   72.615   1.4001   74.377   2.8816   70.951   2.7232   86.242   1.6548   84.232   1.6012 2.009819 2.302659 
1 1 1    8    9   43 o   50.052   1.2850   25.039   0.9246   24.687   1.7824   25.419   1.9211   49.686   1.7624   50.418   1.8705 -0.7320213 2.569985 
1 1 1    8    9   44 o   75.343   1.2086   56.767   1.3017   56.820   2.5548   56.711   2.6538   75.379   1.6760   75.307   1.7419 0.7228088E-01 2.417265 
1 1 1    8    9   45 o   53.908   1.1674   29.050   0.9033   30.291   1.8418   27.855   1.7725   55.038   1.6486   52.778   1.6533 2.259399 2.334797 
1 1 1    8    9   46 o   78.035   1.4814   60.912   1.6561   59.315   3.3272   62.494   3.2975   77.016   2.1306   79.053   2.0588 -2.036697 2.962790 
1 1 1    8    9   47 o   64.070   1.1817   41.104   1.0788   41.976   2.0498   40.134   2.2776   64.789   1.5630   63.352   1.7727 1.437363 2.363414 
1 1 1    8    9   48 o   81.241   1.3777   65.954   1.5993   64.574   3.0796   67.445   3.3272   80.358   1.8939   82.125   2.0013 -1.767380 2.755373 
1 1 1    8    9   49 o   90.887   1.3135   82.544   1.7038   84.923   3.5253   80.318   3.2975   92.154   1.8933   89.621   1.8212 2.533150 2.627010 
1 1 1    8    9   50 o   48.594   1.3636   23.614   0.9556   23.043   1.9013   24.192   1.9211   48.003   1.9411   49.185   1.9156 -1.181915 2.727164 
1 1 1    8    9   51 o   42.099   1.5897   17.695   0.9648   17.329   1.7923   18.121   2.0894   41.628   2.0998   42.569   2.3872 -0.9408722 3.179300 
1 1 1    8    9   52 f   58.148   1.3785   33.813   1.1483   33.846   2.1884   33.777   2.4162   58.178   1.8514   58.118   2.0428 0.5960083E-01 2.756903 
1 1 1    8    9   53 o   20.893   2.0209   4.3746   0.6351   4.5452   1.2180   4.1887   1.3269   21.319   2.6872   20.466   3.0190 0.8531265 4.041728 
1 1 1    8    9   54 o   15.189   3.5649   2.2961   0.8858   1.8121   1.6438   2.8618   1.9211   13.462   5.1286   16.917   4.9529 -3.455265 7.129776 
1 1 1    8    9   55 o   12.640   4.2218   1.7085   0.8872   2.3964   1.7032   0.9605   1.8518   15.480   4.7672   9.8007   6.9692 5.679573 8.443682 
1 1 1    8    9   56 o   65.328   1.4376   42.619   1.3472   40.372   2.5944   45.046   2.8024   63.539   2.0098   67.116   2.0562 -3.577301 2.875299 
1 1 1    8    9   57 o   36.601   1.6168   13.454   0.8501   13.992   1.5646   12.814   1.8617   37.406   2.0359   35.796   2.5122 1.609768 3.233600 
1 1 1    8    9   58 o   77.616   1.4932   60.213   1.6592   59.286   3.2084   61.207   3.4361   76.997   2.0560   78.235   2.1661 -1.237541 2.986451 
1 1 1    8   10    0 f   42.242   0.9045   17.844   0.7724   17.844   0.7724   17.844   0.7724   42.242   0.9045   42.242   0.9045 -0.000000 0.000000 
1 1 1    8   10    1 o   66.930   0.6938   44.815   0.6605   45.432   1.2873   44.165   1.3566   67.403   0.9483   66.457   1.0130 0.9468918 1.387553 
1 1 1    8   10    2 o   50.260   0.6218   25.266   0.4454   25.489   0.8714   25.033   0.9110   50.486   0.8558   50.033   0.9023 0.4531555 1.243559 
1 1 1    8   10    3 o  221.326   1.4854  489.852   4.6715  490.466   9.3380  489.238   9.3479  221.465   2.0983  221.187   2.1031 0.2773895 2.970842 
1 1 1    8   10    4 f   21.142   0.9167   4.4733   0.2821   4.6046   0.5545   4.3373   0.5743   21.458   1.2554   20.826   1.3360 0.6323013 1.833308 
1 1 1    8   10    5 o   88.259   0.7611   77.876   0.9547   77.219   1.8518   78.576   1.9706   87.874   1.0474   88.643   1.1046 -0.7685547 1.522259 
1 1 1    8   10    6 o   90.948   1.0186   82.751   1.3187   84.002   2.5746   81.437   2.7034   91.653   1.3940   90.243   1.4856 1.409996 2.037183 
1 1 1    8   10    7 o  281.859   2.3652  794.344   9.4825  805.491   19.211  783.478   18.725  283.812   3.3645  279.907   3.3252 3.904968 4.730380 
1 1 1    8   10    8 o   74.199   0.8407   55.073   0.8884   55.840   1.7428   54.275   1.8121   74.726   1.1572   73.672   1.2198 1.054314 1.681349 
1 1 1    8   10    9 o  195.868   2.2261  383.500   6.2130  391.759   12.715  375.608   12.150  197.929   3.1863  193.806   3.1097 4.122879 4.452257 
1 1 1    8   10   10 o  316.017   2.6514  998.639   11.919  1004.01   24.013  993.350   23.667  316.860   3.7669  315.174   3.7324 1.685822 5.302873 
1 1 1    8   10   11 o   55.595   0.9121   30.912   0.7253   31.401   1.4458   30.420   1.4557   56.036   1.2755   55.154   1.3042 0.8816719 1.824232 
1 1 1    8   10   12 o  127.499   1.2597  162.620   2.2821  164.152   4.4066  160.973   4.7333  128.122   1.7083  126.875   1.8518 1.246544 2.519438 
1 1 1    8   10   13 o   31.208   1.3274   9.6798   0.5991   10.635   1.3170   8.8825   1.0992   32.612   1.9603   29.803   1.7903 2.808180 2.654791 
1 1 1    8   10   14 o   95.914   1.1314   92.003   1.5472   90.993   3.1094   93.003   3.0796   95.390   1.6161   96.438   1.5837 -1.047905 2.262721 
1 1 1    8   10   15 o   33.189   1.0675   11.009   0.5119   10.794   0.9902   11.239   1.0596   32.854   1.4740   33.525   1.5447 -0.6713142 2.135092 
1 1 1    8   10   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   20 o  115.021   1.1546  132.289   1.8910  131.385   3.7332  133.217   3.8322  114.623   1.6171  115.420   1.6484 -0.7963486 2.309106 
1 1 1    8   10   21 o  137.260   1.1821  188.432   2.3052  189.364   4.4759  187.443   4.7532  137.609   1.6168  136.910   1.7250 0.6997986 2.364253 
1 1 1    8   10   22 o   45.849   1.0154   21.028   0.6683   20.706   1.3566   21.340   1.3170   45.504   1.4670   46.195   1.4042 -0.6911240 2.030726 
1 1 1    8   10   23 o  208.224   1.6760  433.572   4.9636  432.893   9.9222  434.250   9.9321  208.061   2.3709  208.387   2.3696 -0.3257599 3.352084 
1 1 1    8   10   24 o   43.039   1.3474   18.719   0.8218   16.686   1.7824   20.458   1.5250   40.848   2.1264   45.231   1.6555 -4.382977 2.694869 
1 1 1    8   10   25 o   42.986   1.0412   18.472   0.6352   18.537   1.4061   18.418   1.1586   43.055   1.6031   42.917   1.3292 0.1382179 2.082498 
1 1 1    8   10   26 o   69.541   1.0902   48.095   1.0743   51.780   2.3766   45.056   1.9607   71.958   1.6328   67.124   1.4449 4.834381 2.180369 
1 1 1    8   10   27 o   45.713   1.1514   20.517   0.7422   17.666   1.2873   24.400   1.7527   42.031   1.5045   49.396   1.7434 -7.365067 2.302791 
1 1 1    8   10   28 o  186.350   1.4583  347.255   3.8642  349.080   7.7833  345.455   7.6744  186.837   2.0714  185.864   2.0532 0.9724426 2.916559 
1 1 1    8   10   29 o   47.335   1.7387   22.419   1.1929   22.974   2.3469   21.845   2.4261   47.931   2.3887   46.738   2.5271 1.192440 3.477334 
1 1 1    8   10   30 o  134.586   1.1467  181.105   2.1954  183.848   4.4561  178.441   4.3274  135.591   1.6334  133.582   1.6100 2.008636 2.293495 
1 1 1    8   10   31 o  163.460   1.3120  267.186   3.0495  267.702   6.1692  266.682   6.0306  163.616   1.8745  163.304   1.8361 0.3119812 2.623954 
1 1 1    8   10   32 o  113.684   1.0465  129.243   1.6931  129.078   3.4262  129.405   3.3470  113.612   1.4980  113.756   1.4617 -0.1437302 2.093000 
1 1 1    8   10   33 o  155.758   1.3710  242.656   3.0375  251.907   6.0999  233.479   6.0504  158.716   1.9101  152.800   1.9672 5.915710 2.741968 
1 1 1    8   10   34 o   87.115   1.8802   76.396   2.3085   71.159   5.0700   80.774   4.2382   84.356   2.9535   89.874   2.3277 -5.518700 3.760473 
1 1 1    8   10   35 o  115.026   4.4302  134.378   7.2401  112.254   15.398  154.012   13.665  105.950   7.0333  124.102   5.3887 -18.15179 8.860339 
1 1 1    8   10   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   37 o   78.682   1.4797   61.877   1.6676   63.950   3.4163   59.900   3.2579   79.969   2.1083   77.395   2.0769 2.573715 2.959403 
1 1 1    8   10   38 o   73.222   0.9664   53.601   1.0094   54.265   2.0696   52.968   1.9706   73.665   1.3916   72.779   1.3414 0.8858109 1.932878 
1 1 1    8   10   39 o   52.147   1.0229   27.161   0.7636   28.162   1.5943   26.241   1.4656   53.068   1.4814   51.226   1.4110 1.841961 2.045890 
1 1 1    8   10   40 o   68.219   1.5056   46.576   1.4729   50.156   2.9707   43.056   2.9212   70.821   2.0672   65.617   2.1894 5.203865 3.011125 
1 1 1    8   10   41 o   54.308   1.0221   29.501   0.7934   29.331   1.6537   29.658   1.5250   54.158   1.5058   54.459   1.3826 -0.3008537 2.044241 
1 1 1    8   10   42 o   41.513   1.1462   17.214   0.6837   17.626   1.4458   16.844   1.2972   41.984   1.6879   41.041   1.5511 0.9422302 2.292316 
1 1 1    8   10   43 o   52.170   1.0799   27.214   0.8040   27.261   1.7131   27.172   1.5151   52.212   1.6155   52.127   1.4335 0.8541489E-01 2.159855 
1 1 1    8   10   44 o   52.632   1.0627   27.665   0.7996   28.469   1.6933   26.944   1.5151   53.357   1.5639   51.908   1.4394 1.448696 2.125465 
1 1 1    8   10   45 o   16.547   2.1241   2.7380   0.5421   2.7331   1.0893   2.7430   1.0794   16.532   3.0188   16.562   2.9889 -0.2992249E-01 4.248116 
1 1 1    8   10   46 f   78.096   1.0066   61.005   1.1213   60.009   2.2677   61.979   2.2181   77.465   1.4501   78.727   1.3964 -1.261635 2.013108 
1 1 1    8   10   47 o   68.964   1.3201   47.560   1.3045   45.848   2.5845   49.304   2.6340   67.711   1.8823   70.217   1.8512 -2.505608 2.640125 
1 1 1    8   10   48 o   27.151   1.8288   7.3636   0.7328   7.2189   1.3863   7.5258   1.5547   26.868   2.4667   27.433   2.7006 -0.5653172 3.657586 
1 1 1    8   10   49 o   4.0421   6.0034  -0.0523   0.5996   0.6536   1.6240  -0.4654   0.9506   8.0843   7.0073   0.0000   9.7500 8.084298 12.00687 
1 1 1    8   10   50 o   66.744   1.7562   44.524   1.6863   43.779   3.2579   45.323   3.4955   66.165   2.4178   67.323   2.5479 -1.157242 3.512459 
1 1 1    8   10   51 o   53.694   1.3135   28.776   1.0126   27.311   1.9310   30.390   2.1290   52.260   1.8159   55.128   1.8983 -2.867794 2.627003 
1 1 1    8   10   52 o   15.858   3.5939   2.5670   0.9103   2.9212   1.6636   2.1389   2.0102   17.092   4.3206   14.625   5.7443 2.466500 7.187836 
1 1 1    8   10   53 o   65.628   1.4107   43.039   1.3281   44.383   2.7430   41.778   2.5746   66.620   2.0278   64.636   1.9619 1.984161 2.821497 
1 1 1    8   10   54 o   11.833   3.2694   1.4143   0.6235   1.4755   1.0596   1.3269   1.5151   12.147   3.7749   11.519   5.3390 0.6276331 6.538702 
1 1 1    8   10   55 o   94.388   1.4657   89.021   1.9754   86.735   3.8124   91.478   4.0996   93.132   2.0248   95.644   2.1197 -2.512634 2.931329 
1 1 1    8   10   56 o   62.464   1.5304   39.048   1.3734   40.154   2.6935   37.896   2.8024   63.367   2.0908   61.560   2.2355 1.807247 3.060880 
1 1 1    8   10   57 o   7.3294   15.041   0.6494   2.6692   2.1488   4.0006  -2.3568   8.0209   14.659   10.139   0.0000   28.321 14.65886 30.08150 
1 1 1    8   11    0 o  115.775   1.5168  134.039   3.5352  134.039   3.5352  134.039   3.5352  115.775   1.5168  115.775   1.5168 -0.000000 0.000000 
1 1 1    8   11    1 o   33.611   0.8053   11.308   0.3883   11.002   0.8021   11.596   0.7526   33.169   1.1878   34.052   1.0877 -0.8838654 1.610588 
1 1 1    8   11    2 o   84.935   0.8779   72.142   1.0619   71.862   2.1488   72.416   2.0993   84.771   1.2581   85.098   1.2247 -0.3264465 1.755725 
1 1 1    8   11    3 o   87.924   0.8386   77.312   1.0496   76.486   2.1092   78.130   2.0894   87.456   1.1977   88.391   1.1741 -0.9347839 1.677182 
1 1 1    8   11    4 o  105.299   0.9105  110.884   1.3641  109.600   2.7331  112.164   2.7232  104.690   1.2973  105.908   1.2779 -1.217827 1.820989 
1 1 1    8   11    5 o   68.636   0.7694   47.117   0.7525   47.561   1.4854   46.660   1.5250   68.965   1.0686   68.308   1.1073 0.6564407 1.538828 
1 1 1    8   11    6 o  108.020   1.2330  116.674   1.8986  118.472   3.8322  114.908   3.7629  108.845   1.7464  107.195   1.7410 1.650101 2.465990 
1 1 1    8   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   14 o   38.878   1.0568   15.100   0.5893   15.378   1.2576   14.854   1.1091   39.215   1.5720   38.540   1.4129 0.6749687 2.113632 
1 1 1    8   11   15 o   22.818   1.6920   5.3286   0.5542   4.3670   1.2279   6.1197   1.0100   20.897   2.7562   24.738   1.9636 -3.840725 3.384093 
1 1 1    8   11   16 o   93.920   0.8832   88.209   1.1809   87.517   2.3568   88.904   2.3667   93.551   1.2513   94.289   1.2468 -0.7380447 1.766373 
1 1 1    8   11   17 o   73.332   0.8288   53.758   0.8660   54.760   1.7725   52.800   1.6933   74.000   1.1881   72.663   1.1560 1.336853 1.657681 
1 1 1    8   11   18 o   34.051   1.1893   11.597   0.5867   11.378   1.1784   11.814   1.1685   33.731   1.7037   34.371   1.6597 -0.6397858 2.378524 
1 1 1    8   11   19 o   48.604   1.1919   23.780   0.8087   24.766   1.4358   22.508   1.8518   49.765   1.4223   47.443   1.9130 2.322594 2.383792 
1 1 1    8   11   20 o   92.041   0.9472   84.705   1.2367   84.537   2.3469   84.893   2.6142   91.944   1.2675   92.138   1.4079 -0.1936569 1.894407 
1 1 1    8   11   21 o  165.034   1.3758  272.129   3.1965  269.583   5.8820  275.158   7.0010  164.190   1.7816  165.879   2.0970 -1.689056 2.751627 
1 1 1    8   11   22 o   47.505   0.9401   22.604   0.6373   23.251   1.2180   21.894   1.3368   48.219   1.2469   46.791   1.4073 1.427876 1.880225 
1 1 1    8   11   23 o   54.254   1.1382   29.423   0.8780   29.291   1.6240   29.578   1.9112   54.121   1.4801   54.386   1.7295 -0.2646561 2.276387 
1 1 1    8   11   24 o   74.297   0.9597   55.203   1.0173   55.404   2.0102   54.998   2.0597   74.434   1.3383   74.161   1.3759 0.2732239 1.919413 
1 1 1    8   11   25 o  140.782   1.2166  198.218   2.4345  199.078   4.7532  197.315   4.9908  141.095   1.6744  140.469   1.7654 0.6260223 2.433180 
1 1 1    8   11   26 o   51.941   1.0204   26.972   0.7598   27.717   1.5448   26.251   1.4953   52.647   1.4472   51.236   1.4390 1.410778 2.040864 
1 1 1    8   11   27 o   61.340   0.9739   37.600   0.8525   38.303   1.7824   36.956   1.6339   61.889   1.4236   60.791   1.3293 1.097752 1.947788 
1 1 1    8   11   28 o  198.108   1.5256  392.458   4.2974  394.532   8.6547  390.412   8.5359  198.628   2.1668  197.589   2.1483 1.039673 3.051288 
1 1 1    8   11   29 o  113.195   1.0834  128.165   1.7449  129.919   3.4361  126.355   3.5451  113.982   1.4975  112.408   1.5660 1.574654 2.166723 
1 1 1    8   11   30 o  102.855   1.0090  105.770   1.4774  107.263   3.0103  104.332   2.9014  103.568   1.4433  102.143   1.4105 1.424866 2.018064 
1 1 1    8   11   31 o   48.153   2.0720   23.293   1.4339   24.340   2.6538   22.063   3.1193   49.336   2.6200   46.971   3.2107 2.364899 4.144029 
1 1 1    8   11   32 o  216.077   4.9294  467.122   15.296  451.193   30.777  482.861   30.410  212.413   7.1250  219.741   6.8139 -7.327927 9.858790 
1 1 1    8   11   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   34 o   32.256   2.3364   10.999   1.0345   7.6546   2.3766   13.576   1.8319   27.667   4.0051   36.846   2.4073 -9.179016 4.672895 
1 1 1    8   11   35 o   35.180   1.1477   12.362   0.5836   13.150   1.2081   11.625   1.1289   36.263   1.6291   34.096   1.6171 2.167397 2.295431 
1 1 1    8   11   36 o   91.349   1.0022   83.432   1.3041   84.200   2.6637   82.695   2.5548   91.761   1.4402   90.937   1.3940 0.8238602 2.004349 
1 1 1    8   11   37 o   7.0516   3.5769   0.5915   0.4280   0.8516   0.7427   0.2377   1.0100   9.2283   3.3983   4.8750   6.2950 4.353239 7.153723 
1 1 1    8   11   38 o   52.245   0.9429   27.294   0.7055   27.133   1.3962   27.459   1.4259   52.089   1.3234   52.402   1.3434 -0.3127327 1.885769 
1 1 1    8   11   39 o   65.537   0.9910   42.950   0.9283   43.194   1.8716   42.709   1.8418   65.722   1.4087   65.352   1.3943 0.3701935 1.982070 
1 1 1    8   11   40 o   44.746   1.0129   20.025   0.6510   20.221   1.2873   19.825   1.3170   44.967   1.4093   44.525   1.4552 0.4426041 2.025761 
1 1 1    8   11   41 o   71.186   1.0248   50.666   1.0419   51.225   2.1191   50.126   2.0498   71.572   1.4654   70.800   1.4331 0.7720413 2.049684 
1 1 1    8   11   42 o   41.941   0.9775   17.594   0.5892   17.854   1.1685   17.329   1.1883   42.254   1.3608   41.628   1.4036 0.6256714 1.954941 
1 1 1    8   11   43 o   56.570   1.0358   31.982   0.8380   32.599   1.7428   31.410   1.6141   57.095   1.5064   56.045   1.4220 1.050282 2.071500 
1 1 1    8   11   44 o   36.001   1.1880   12.958   0.6187   13.537   1.2576   12.398   1.2180   36.792   1.6711   35.211   1.6891 1.581573 2.376051 
1 1 1    8   11   45 o   54.011   1.1543   29.107   0.8871   29.994   1.9409   28.360   1.6339   54.767   1.7442   53.255   1.5126 1.512566 2.308665 
1 1 1    8   11   46 o   51.129   1.0200   26.148   0.7473   25.865   1.5250   26.420   1.4656   50.858   1.4778   51.400   1.4064 -0.5422897 2.040046 
1 1 1    8   11   47 o   72.417   1.0727   52.429   1.1064   52.740   2.3271   52.146   2.1092   72.622   1.5849   72.212   1.4459 0.4102249 2.145365 
1 1 1    8   11   48 o   37.279   1.2836   13.898   0.6932   13.745   1.3863   14.052   1.3863   37.074   1.8248   37.485   1.8057 -0.4117165 2.567172 
1 1 1    8   11   49 o   93.346   1.2697   86.296   1.6665   95.548   3.8124   79.110   2.9608   97.749   1.9310   88.944   1.6491 8.804832 2.539405 
1 1 1    8   11   50 o   67.609   1.0781   45.716   1.0422   44.402   2.0795   47.036   2.0894   66.635   1.5425   68.583   1.5067 -1.947998 2.156280 
1 1 1    8   11   51 o  119.739   1.2452  143.358   2.1237  144.724   4.3075  142.030   4.1887  120.301   1.7772  119.176   1.7446 1.124718 2.490382 
1 1 1    8   11   52 o   61.035   1.1269   37.254   0.9853   36.421   1.9607   38.095   1.9805   60.350   1.6031   61.721   1.5841 -1.370934 2.253726 
1 1 1    8   11   53 o   23.746   1.5804   5.6411   0.5541   6.3375   1.1388   4.9809   1.0794   25.174   2.1684   22.318   2.2997 2.856518 3.160752 
1 1 1    8   11   54 o   22.065   1.9314   4.8777   0.6384   4.6244   1.3071   5.1195   1.2477   21.504   2.8503   22.626   2.6070 -1.121937 3.862711 
1 1 1    8   11   55 o   52.031   1.5908   27.074   1.1957   27.449   2.3865   26.697   2.3964   52.392   2.2301   51.669   2.2691 0.7232132 3.181534 
1 1 1    8   12    0 o  115.745   1.2255  133.970   2.8519  133.970   2.8519  133.970   2.8519  115.745   1.2255  115.745   1.2255 -0.000000 0.000000 
1 1 1    8   12    1 o   0.0000   6.4105  -1.1575   0.4080  -0.9803   0.8912  -1.3071   0.7526   0.0000   9.4404   0.0000   8.6752 0.000000 12.82107 
1 1 1    8   12    2 o  119.518   1.2345  142.842   2.1016  142.268   4.1689  143.426   4.2382  119.276   1.7350  119.761   1.7566 -0.4846878 2.468943 
1 1 1    8   12    3 o   24.893   1.1230   6.2221   0.4058   6.7534   0.7922   5.6642   0.8318   25.987   1.4819   23.800   1.6877 2.187853 2.245971 
1 1 1    8   12    4 o   92.356   0.7800   85.254   1.0240   83.566   1.9904   87.042   2.1092   91.415   1.0822   93.296   1.1236 -1.881714 1.560058 
1 1 1    8   12    5 o   57.680   0.6835   33.242   0.5606   32.658   1.0695   33.886   1.1784   57.147   0.9282   58.212   1.0035 -1.064419 1.366938 
1 1 1    8   12    6 o   73.997   0.9263   54.756   0.9778   54.780   1.9409   54.731   1.9706   74.014   1.2997   73.980   1.3201 0.3345490E-01 1.852533 
1 1 1    8   12    7 o  103.618   1.1101  107.217   1.6266  109.441   3.5253  105.312   3.0202  104.614   1.6715  102.622   1.4611 1.992554 2.220119 
1 1 1    8   12    8 o  118.305   1.0761  139.928   1.8040  140.545   3.8223  139.376   3.4163  118.552   1.6013  118.058   1.4381 0.4938431 2.152282 
1 1 1    8   12    9 o  135.326   1.1431  183.130   2.2008  181.600   4.3868  184.670   4.4165  134.759   1.6179  135.893   1.6154 -1.134201 2.286286 
1 1 1    8   12   10 o   25.632   1.1281   6.5609   0.4180   6.6841   0.9110   6.4564   0.7724   25.854   1.7056   25.409   1.4770 0.4442863 2.256224 
1 1 1    8   12   11 o   62.605   0.8421   39.179   0.7523   41.194   1.5349   37.243   1.4755   64.183   1.1848   61.027   1.1971 3.155560 1.684273 
1 1 1    8   12   12 o  128.118   1.3010  164.158   2.3671  164.509   4.5353  163.776   4.9512  128.261   1.7560  127.975   1.9200 0.2859802 2.601923 
1 1 1    8   12   13 o   62.757   1.0865   39.349   0.9723   40.055   2.0597   38.718   1.8418   63.289   1.6068   62.224   1.4628 1.065086 2.172945 
1 1 1    8   12   14 o  139.088   1.4418  193.407   2.8561  188.007   5.6246  198.979   5.8028  137.116   2.0359  141.060   2.0421 -3.944229 2.883580 
1 1 1    8   12   15 o   91.505   1.1504   83.651   1.4862   84.685   3.2579   82.784   2.7331   92.025   1.7534   90.986   1.4897 1.038879 2.300812 
1 1 1    8   12   16 o  112.159   1.1909  125.878   1.9000  128.424   3.7035  123.196   3.9015  113.324   1.6224  110.994   1.7439 2.330833 2.381859 
1 1 1    8   12   17 o   75.419   1.1963   56.963   1.2776   55.840   2.7628   57.929   2.3766   74.726   1.8263   76.111   1.5456 -1.385208 2.392505 
1 1 1    8   12   18 o   23.381   1.8336   5.5337   0.6291   4.7631   1.3368   6.2187   1.1883   21.824   2.8735   24.937   2.2785 -3.112913 3.667211 
1 1 1    8   12   19 o   39.736   1.2664   15.828   0.7243   15.022   1.5052   16.577   1.3962   38.758   1.8954   40.714   1.6800 -1.956245 2.532778 
1 1 1    8   12   20 o  101.295   1.2384  102.571   1.7819  103.292   3.7728  101.925   3.3767  101.633   1.8395  100.958   1.6587 0.6745224 2.476878 
1 1 1    8   12   21 o   66.111   0.8919   43.713   0.8417   43.075   1.6933   44.343   1.6735   65.632   1.2776   66.591   1.2449 -0.9586182 1.783826 
1 1 1    8   12   22 o   98.363   0.8789   96.735   1.2301   98.984   2.4954   94.548   2.4261   99.491   1.2463   97.236   1.2396 2.255043 1.757808 
1 1 1    8   12   23 o   87.217   1.0725   75.958   1.3310   78.724   2.8024   73.456   2.5350   88.727   1.5654   85.706   1.4663 3.020111 2.144924 
1 1 1    8   12   24 o   83.763   1.0553   70.147   1.2570   69.832   2.3964   70.495   2.6439   83.565   1.4217   83.961   1.5600 -0.3960342 2.110679 
1 1 1    8   12   25 o   64.023   1.0393   41.007   0.9490   41.382   1.8220   40.600   1.9805   64.329   1.4009   63.718   1.5356 0.6109390 2.078623 
1 1 1    8   12   26 o   32.060   1.3933   10.277   0.6508   10.190   1.2774   10.368   1.3269   31.921   1.9418   32.199   1.9985 -0.2779846 2.786501 
1 1 1    8   12   27 o   89.560   1.2292   79.825   1.5504   76.328   2.7925   84.190   3.4856   87.366   1.5838   91.755   1.8802 -4.389496 2.458339 
1 1 1    8   12   28 o  126.843   2.9595  159.619   4.7195  156.666   7.2288  165.172   13.596  125.166   2.8551  128.519   5.1849 -3.353035 5.919010 
1 1 1    8   12   29 o  172.160   6.5338  296.389   22.924  296.389   22.924  ?   ?   172.160   6.5338  ?   ?       ?      ? 
1 1 1    8   12   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12   31 o  118.964   1.1139  141.522   1.8864  142.119   3.7926  140.931   3.7530  119.214   1.5802  118.714   1.5703 0.4994278 2.227759 
1 1 1    8   12   32 o  120.718   1.1122  145.730   1.9112  146.258   3.8124  145.199   3.8322  120.937   1.5661  120.498   1.5798 0.4388504 2.224479 
1 1 1    8   12   33 o   34.226   1.2668   11.718   0.6285   11.556   1.2873   11.873   1.2279   33.994   1.8434   34.457   1.7379 -0.4629211 2.533521 
1 1 1    8   12   34 o   33.981   1.2400   11.528   0.6103   12.190   1.2774   10.922   1.1685   34.914   1.7838   33.049   1.7229 1.864998 2.479983 
1 1 1    8   12   35 o   24.136   1.4666   5.8113   0.5209   6.2385   1.0992   5.4265   0.9902   24.977   2.1111   23.295   2.0364 1.682131 2.933251 
1 1 1    8   12   36 o   38.798   1.2172   15.085   0.6801   14.339   1.4061   15.784   1.3170   37.866   1.8133   39.730   1.6243 -1.863174 2.434401 
1 1 1    8   12   37 o   13.907   2.3808   1.9545   0.5195   1.6438   1.0695   2.2478   1.0100   12.821   3.6509   14.993   3.0568 -2.171744 4.761634 
1 1 1    8   12   38 o   75.929   1.0299   57.651   1.1164   57.731   2.2478   57.573   2.2181   75.981   1.4651   75.877   1.4479 0.1043320 2.059805 
1 1 1    8   12   39 o   36.263   1.2582   13.151   0.6610   12.972   1.3269   13.329   1.3170   36.017   1.7972   36.508   1.7612 -0.4915352 2.516355 
1 1 1    8   12   40 o   13.125   2.7777   1.7253   0.5904   1.6735   1.2378   1.7725   1.1289   12.936   4.1261   13.314   3.7199 -0.3772335 5.555402 
1 1 1    8   12   41 o  117.269   1.1756  137.507   1.9622  138.119   4.0105  136.921   3.8421  117.524   1.6940  117.013   1.6304 0.5108795 2.351153 
1 1 1    8   12   42 o   46.666   1.0710   21.785   0.7179   20.934   1.4358   22.637   1.4358   45.753   1.5431   47.578   1.4857 -1.824905 2.142093 
1 1 1    8   12   43 o   27.992   1.4977   7.8504   0.6138   7.3674   1.2477   8.3180   1.2081   27.143   2.2085   28.841   2.0234 -1.698042 2.995314 
1 1 1    8   12   44 o   60.124   1.0071   36.149   0.8665   36.094   1.7329   36.203   1.7329   60.078   1.4253   60.169   1.4232 -0.9058380E-01 2.014206 
1 1 1    8   12   45 o   6.2144   5.3826   0.1875   0.5496   1.5448   1.2675  -0.8516   0.9704   12.429   4.3410   0.0000   9.8511 12.42890 10.76511 
1 1 1    8   12   46 f   34.707   1.3357   12.046   0.6734   12.239   1.3467   11.853   1.3467   34.985   1.8745   34.428   1.9032 0.5563698 2.671344 
1 1 1    8   12   47 o   8.9060   3.4060   0.8052   0.5395   0.6338   1.0992   0.9704   1.0596   7.9609   5.2032   9.8511   4.3967 -1.890203 6.812059 
1 1 1    8   12   48 o   49.749   1.1908   24.733   0.8498   24.360   1.6240   25.142   1.7824   49.356   1.6186   50.142   1.7470 -0.7862358 2.381569 
1 1 1    8   12   49 o   21.304   1.9193   4.5868   0.6064   3.5451   1.1982   5.6543   1.2279   18.828   2.9507   23.779   2.4552 -4.950384 3.838539 
1 1 1    8   12   50 o   64.210   1.1849   41.230   1.0878   41.204   2.2577   41.253   2.0993   64.190   1.7352   64.229   1.6140 -0.3855133E-01 2.369757 
1 1 1    8   12   51 o   14.997   2.8762   2.3034   0.6765   1.7725   1.4259   2.7826   1.2873   13.314   4.5706   16.681   3.4929 -3.367414 5.752496 
1 1 1    8   12   52 o   58.668   1.1449   34.412   0.9627   33.945   1.8914   34.896   1.9607   58.263   1.6011   59.073   1.6369 -0.8101807 2.289745 
1 1 1    8   12   53 o   22.401   2.3854   5.1100   0.7927   4.2481   1.7131   5.8523   1.4755   20.611   3.8047   24.192   2.8783 -3.580574 4.770757 
1 1 1    8   13    0 o   14.455   2.4328   2.0894   0.7625   2.0894   0.7625   2.0894   0.7625   14.455   2.4328   14.455   2.4328 -0.000000 0.000000 
1 1 1    8   13    1 o   9.0727   2.7864   0.8507   0.4232   0.5248   0.8318   1.1883   0.8615   7.2445   4.4029   10.901   3.4162 -3.656367 5.572854 
1 1 1    8   13    2 o   16.882   1.5047   2.8659   0.3786   3.4262   0.7724   2.3271   0.7427   18.510   1.9805   15.255   2.2660 3.255363 3.009450 
1 1 1    8   13    3 o   31.285   0.9102   9.7885   0.4109   9.9915   0.8219   9.5855   0.8219   31.609   1.2744   30.961   1.3000 0.6488705 1.820494 
1 1 1    8   13    4 o   89.571   0.8894   80.233   1.1324   80.110   2.3469   80.348   2.1884   89.504   1.3016   89.637   1.2125 -0.1326675 1.778844 
1 1 1    8   13    5 o  100.779   0.9027  101.563   1.2947  102.183   2.5944  100.945   2.5845  101.086   1.2752  100.471   1.2781 0.6141205 1.805465 
1 1 1    8   13    6 o  159.547   1.5625  254.544   3.5499  252.294   7.0604  256.819   7.1396  158.837   2.2072  160.256   2.2123 -1.418213 3.125059 
1 1 1    8   13    7 o   67.038   0.7437   44.927   0.7098   45.412   1.4656   44.472   1.3764   67.389   1.0788   66.687   1.0241 0.7016373 1.487476 
1 1 1    8   13    8 o   53.361   0.7730   28.471   0.5888   28.588   1.2081   28.360   1.1487   53.468   1.1180   53.255   1.0678 0.2134132 1.546017 
1 1 1    8   13    9 o   75.365   0.8914   56.795   0.9579   56.384   1.8914   57.216   1.9409   75.089   1.2490   75.641   1.2722 -0.5518417 1.782876 
1 1 1    8   13   10 o   64.742   0.9266   42.025   0.8535   44.581   1.6636   39.332   1.7527   66.769   1.2344   62.716   1.3821 4.053211 1.853105 
1 1 1    8   13   11 o   62.616   0.8182   39.178   0.7273   39.689   1.5547   38.728   1.3665   62.999   1.2220   62.232   1.0884 0.7670059 1.636465 
1 1 1    8   13   12 o   42.673   0.8536   18.202   0.5218   17.943   1.0100   18.478   1.0794   42.359   1.1759   42.986   1.2377 -0.6265488 1.707216 
1 1 1    8   13   13 o   91.228   0.9147   83.239   1.1882   82.131   2.3964   84.329   2.3568   90.626   1.3126   91.831   1.2744 -1.204849 1.829482 
1 1 1    8   13   14 o   36.522   1.0345   13.340   0.5362   13.329   1.1982   13.348   0.9704   36.508   1.6057   36.536   1.3048 -0.2711105E-01 2.068964 
1 1 1    8   13   15 o  132.204   1.6642  174.757   3.1379  173.460   6.1593  176.104   6.3970  131.704   2.3179  132.704   2.3887 -0.9999390 3.328471 
1 1 1    8   13   16 o  126.620   1.4806  160.413   2.6546  161.597   4.9809  159.062   5.6840  127.121   1.9443  126.120   2.2336 1.001030 2.961283 
1 1 1    8   13   17 o   13.098   3.1747   1.7547   0.6702   1.4358   1.4755   2.0201   1.2279   11.983   5.0799   14.213   3.8092 -2.230299 6.349402 
1 1 1    8   13   18 o   22.644   1.9060   5.1432   0.6406   4.9314   1.3764   5.3275   1.1982   22.207   2.9086   23.081   2.4641 -0.8746147 3.812059 
1 1 1    8   13   19 o   91.743   1.0247   84.197   1.3391   85.834   2.6439   82.517   2.7133   92.647   1.4161   90.839   1.4814 1.807938 2.049322 
1 1 1    8   13   20 o   98.901   1.0174   97.809   1.4332   98.430   2.9014   97.202   2.8321   99.212   1.4516   98.591   1.4260 0.6207733 2.034834 
1 1 1    8   13   21 o   80.862   1.0858   65.412   1.2522   66.485   2.4558   64.296   2.5548   81.538   1.4923   80.185   1.5776 1.353195 2.171531 
1 1 1    8   13   22 o   32.747   1.2942   10.972   0.5941   8.9518   1.3071   12.655   1.0893   29.920   2.1100   35.574   1.4994 -5.654734 2.588471 
1 1 1    8   13   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13   24 o  134.682   5.6354   0.0000   0.0000  ?   ?   181.392   15.497  ?   ?   134.682   5.6354      ?      ? 
1 1 1    8   13   25 o   77.732   5.1964   58.512   5.6724   33.054   9.5261   95.984   14.022   57.493   7.7608   97.971   6.9122 -40.47862 10.39274 
1 1 1    8   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13   27 o   7.1931   5.7246   0.6793   0.5987  -0.6437   1.1685   2.0696   1.2279   0.0000   10.810   14.386   3.7729 -14.38611 11.44916 
1 1 1    8   13   28 o   28.832   1.4265   8.3140   0.6007   8.2883   1.2477   8.3378   1.1586   28.789   2.0910   28.875   1.9409 -0.8586311E-01 2.852998 
1 1 1    8   13   29 o   97.519   1.1325   95.109   1.5744   96.172   3.1292   94.033   3.1688   98.067   1.5826   96.971   1.6203 1.096672 2.265008 
1 1 1    8   13   30 o   95.626   1.1944   91.441   1.6277   91.350   3.1688   91.538   3.3470   95.577   1.6436   95.675   1.7334 -0.9838104E-01 2.388759 
1 1 1    8   13   31 o   50.613   1.1405   25.613   0.8291   25.895   1.6834   25.340   1.6339   50.887   1.6280   50.339   1.5975 0.5478172 2.280922 
1 1 1    8   13   32 o   28.617   1.4636   8.1935   0.6071   8.2388   1.1190   8.1398   1.3269   28.703   1.8872   28.530   2.2377 0.1730175 2.927239 
1 1 1    8   13   33 o   72.357   1.0702   52.336   1.1061   50.987   2.1686   53.740   2.2577   71.406   1.5027   73.308   1.5241 -1.902290 2.140312 
1 1 1    8   13   34 o   10.786   2.8302   1.1662   0.5069   1.1982   0.9407   1.1289   1.0992   10.946   3.6789   10.625   4.3018 0.3213425 5.660321 
1 1 1    8   13   35 o  136.217   1.2513  185.508   2.4251  182.947   4.7532  188.175   4.9512  135.258   1.7458  137.177   1.7930 -1.919159 2.502506 
1 1 1    8   13   36 o   22.405   1.8890   5.0228   0.6334   4.9215   1.2972   5.1195   1.2378   22.184   2.7529   22.626   2.5874 -0.4419651 3.777951 
1 1 1    8   13   37 o   73.837   1.1653   54.517   1.2303   55.384   2.4756   53.661   2.4459   74.421   1.6451   73.254   1.6509 1.166763 2.330581 
1 1 1    8   13   38 o   50.387   1.0814   25.387   0.7823   25.004   1.5547   25.776   1.5745   50.004   1.5311   50.770   1.5276 -0.7664566 2.162860 
1 1 1    8   13   39 o   33.384   1.3311   11.145   0.6460   11.150   1.3071   11.140   1.2774   33.392   1.9030   33.377   1.8617 0.1483154E-01 2.662211 
1 1 1    8   13   40 o   56.486   1.0642   31.889   0.8608   31.163   1.6735   32.658   1.7725   55.824   1.4793   57.147   1.5304 -1.323578 2.128466 
1 1 1    8   13   41 o   32.127   1.2827   10.323   0.5991   10.061   1.1982   10.586   1.1982   31.719   1.8357   32.536   1.7920 -0.8167973 2.565325 
1 1 1    8   13   42 o   44.550   1.1572   19.806   0.7406   18.864   1.4061   20.854   1.5646   43.433   1.5897   45.667   1.6821 -2.233887 2.314384 
1 1 1    8   13   43 o   48.895   1.0578   23.897   0.7422   23.439   1.4458   24.380   1.5250   48.414   1.4708   49.376   1.5208 -0.9619904 2.115679 
1 1 1    8   13   44 o   9.0836   3.8174   0.8315   0.6241   1.2081   1.3665   0.5149   1.1487   10.991   5.0543   7.1758   5.7222 3.815503 7.634800 
1 1 1    8   13   45 o   15.619   2.3808   2.5241   0.5620   3.4064   1.1190   1.6339   1.1289   18.457   2.8165   12.782   3.8392 5.674111 4.761502 
1 1 1    8   13   46 o   56.419   1.1505   31.836   0.9304   31.618   1.9013   32.044   1.8220   56.230   1.6659   56.608   1.5871 -0.3773613 2.300922 
1 1 1    8   13   47 o  100.675   1.1813  101.355   1.6958  101.965   3.3965  100.747   3.3866  100.978   1.6680  100.373   1.6731 0.6049042 2.362530 
1 1 1    8   13   48 o   12.761   3.0705   1.6414   0.6436   1.9607   1.2972   1.3269   1.2774   14.002   4.0472   11.519   4.6187 2.483203 6.141062 
1 1 1    8   13   49 o   32.944   1.5188   10.851   0.7293   10.903   1.5151   10.804   1.4061   33.019   2.2196   32.869   2.0736 0.1502914 3.037540 
1 1 1    8   13   50 o   35.585   1.8042   12.636   0.9376   13.259   1.9904   12.081   1.7725   36.413   2.6375   34.758   2.4626 1.655712 3.608452 
1 1 1    8   13   51 o   49.342   1.6228   24.378   1.1538   23.726   2.4162   24.974   2.2082   48.710   2.4201   49.974   2.1626 -1.264351 3.245554 
1 1 1    8   14    0 o   69.572   1.2065   48.403   1.6933   48.403   1.6933   48.403   1.6933   69.572   1.2065   69.572   1.2065 -0.000000 0.000000 
1 1 1    8   14    1 o   84.152   0.9534   70.809   1.1434   70.337   2.2478   71.297   2.3271   83.867   1.3296   84.438   1.3669 -0.5707092 1.906895 
1 1 1    8   14    2 o  121.879   1.1515  148.525   1.9967  147.635   3.9015  149.457   4.0897  121.505   1.5950  122.253   1.6614 -0.7474823 2.303093 
1 1 1    8   14    3 o   30.387   1.0403   9.2130   0.4564   8.8032   0.8615   9.6746   0.9704   29.670   1.4179   31.104   1.5227 -1.433847 2.080662 
1 1 1    8   14    4 o   25.594   1.1472   6.5510   0.4282   6.5851   0.8417   6.5158   0.8714   25.661   1.5907   25.526   1.6534 0.1354160 2.294336 
1 1 1    8   14    5 o  108.594   0.8948  117.941   1.3799  117.522   2.8519  118.334   2.6736  108.407   1.3075  108.781   1.2220 -0.3738632 1.789660 
1 1 1    8   14    6 o   44.233   0.9167   19.695   0.5750   21.280   1.0893   17.923   1.2180   46.131   1.1659   42.336   1.4148 3.794559 1.833333 
1 1 1    8   14    7 o   87.206   1.0798   76.078   1.3396   76.724   2.5746   75.377   2.7925   87.592   1.4575   86.820   1.5936 0.7721481 2.159607 
1 1 1    8   14    8 f  108.941   1.0645  118.656   1.6504  120.007   3.3767  117.363   3.2282  109.548   1.5305  108.334   1.4798 1.213478 2.128924 
1 1 1    8   14    9 o   66.508   0.9130   44.242   0.8654   44.016   1.7923   44.452   1.6735   66.345   1.3373   66.672   1.2434 -0.3275604 1.826056 
1 1 1    8   14   10 o   54.841   1.1046   30.041   0.8673   29.083   1.6636   31.084   1.8121   53.929   1.5210   55.753   1.6021 -1.823719 2.209106 
1 1 1    8   14   11 f   43.867   1.0870   19.087   0.6748   17.824   1.1982   20.716   1.5448   42.219   1.3959   45.515   1.6665 -3.295776 2.173910 
1 1 1    8   14   12 o  121.149   1.5154  146.649   2.6151  150.437   5.4463  143.149   5.0304  122.653   2.2005  119.645   2.0841 3.007935 3.030756 
1 1 1    8   14   13 o   48.465   1.2133   23.478   0.8389   23.627   1.8220   23.350   1.5547   48.608   1.8394   48.322   1.5828 0.2860489 2.426643 
1 1 1    8   14   14 o   45.996   1.0511   21.164   0.6903   21.033   1.4755   21.280   1.2972   45.861   1.5813   46.131   1.3852 -0.2691116 2.102260 
1 1 1    8   14   15 o   78.561   0.9764   61.695   1.0931   62.553   2.2577   60.890   2.1191   79.091   1.4147   78.032   1.3462 1.058792 1.952851 
1 1 1    8   14   16 o   92.808   1.2392   86.108   1.6393   86.953   3.3965   85.319   3.1688   93.249   1.8038   92.368   1.6997 0.8802490 2.478390 
1 1 1    8   14   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14   18 o   74.460   5.1047   0.0000   0.0000  ?   ?    55.444   7.8625  ?   ?    74.460   5.1047      ?      ? 
1 1 1    8   14   19 o  136.602   5.7194   0.0000   0.0000  ?   ?   186.601   15.953  ?   ?   136.602   5.7194      ?      ? 
1 1 1    8   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14   21 o   50.265   1.1234   25.299   0.8082   24.568   1.6834   25.974   1.5547   49.566   1.6700   50.965   1.5031 -1.398716 2.246823 
1 1 1    8   14   22 o   88.916   0.9771   79.057   1.2368   79.209   2.5449   78.912   2.4063   89.000   1.4184   88.833   1.3442 0.1670532 1.954196 
1 1 1    8   14   23 o   21.731   1.7160   4.6974   0.5522   5.0601   1.2180   4.3967   1.0100   22.495   2.5615   20.968   2.2841 1.526497 3.431939 
1 1 1    8   14   24 f   52.557   0.8659   27.622   0.6511   27.737   1.3071   27.509   1.2972   52.666   1.2267   52.449   1.2224 0.2166748 1.731761 
1 1 1    8   14   25 o   55.005   0.9277   30.250   0.7301   30.668   1.4854   29.846   1.4358   55.378   1.3252   54.631   1.2987 0.7471161 1.855495 
1 1 1    8   14   26 o   51.543   1.0084   26.569   0.7451   26.865   1.4854   26.271   1.4953   51.832   1.4136   51.255   1.4385 0.5763512 2.016781 
1 1 1    8   14   27 o   57.799   1.0646   33.378   0.8795   34.134   1.8418   32.688   1.6834   58.424   1.5556   57.173   1.4537 1.250679 2.129105 
1 1 1    8   14   28 o   73.478   0.9631   53.993   1.0100   54.740   2.0201   53.245   2.0201   73.987   1.3528   72.969   1.3713 1.017487 1.926289 
1 1 1    8   14   29 o   92.308   1.0143   85.208   1.3343   86.290   2.6736   84.131   2.6637   92.892   1.4281   91.723   1.4407 1.169319 2.028627 
1 1 1    8   14   30 o   84.048   1.0387   70.649   1.2452   71.594   2.4756   69.693   2.5053   84.613   1.4505   83.482   1.4873 1.131058 2.077437 
1 1 1    8   14   31 o   37.642   1.3422   14.137   0.7306   14.982   1.5448   13.378   1.3863   38.707   1.9465   36.576   1.8484 2.130875 2.684337 
1 1 1    8   14   32 o   90.050   1.0622   81.091   1.3641   81.229   2.7331   80.952   2.7232   90.127   1.5037   89.973   1.5008 0.1539459 2.124487 
1 1 1    8   14   33 o   36.661   1.2905   13.436   0.6855   13.794   1.3962   13.091   1.3467   37.140   1.8344   36.181   1.8155 0.9588852 2.580906 
1 1 1    8   14   34 o  107.104   1.1585  114.650   1.7645  113.066   3.3866  116.373   3.6837  106.332   1.5807  107.876   1.6941 -1.544006 2.317012 
1 1 1    8   14   35 o   39.698   1.3077   15.776   0.7501   14.646   1.4953   16.913   1.5052   38.270   1.9061   41.126   1.7910 -2.856148 2.615495 
1 1 1    8   14   36 o   74.601   1.0321   55.623   1.0974   54.840   2.1092   56.473   2.2875   74.054   1.4107   75.149   1.5068 -1.095093 2.064117 
1 1 1    8   14   37 o   42.312   1.1652   17.898   0.7095   17.755   1.3665   18.052   1.4755   42.137   1.5915   42.488   1.7022 -0.3510475 2.330332 
1 1 1    8   14   38 o   26.990   1.7104   7.3068   0.6780   6.1494   1.3269   8.5161   1.3863   24.798   2.5449   29.182   2.2858 -4.384333 3.420706 
1 1 1    8   14   39 o   32.195   1.3622   10.365   0.6387   10.051   1.2675   10.685   1.2873   31.703   1.9397   32.687   1.9131 -0.9842319 2.724420 
1 1 1    8   14   40 o   76.300   1.0928   58.213   1.1899   58.097   2.3172   58.335   2.4459   76.222   1.5052   76.377   1.5847 -0.1557388 2.185616 
1 1 1    8   14   41 o   30.063   1.5292   9.0684   0.6704   8.3675   1.3764   9.7341   1.3071   28.927   2.2886   31.199   2.0288 -2.272774 3.058423 
1 1 1    8   14   42 o   66.946   1.1217   44.822   1.0742   44.551   2.1785   45.086   2.1191   66.746   1.6125   67.146   1.5599 -0.3993683 2.243492 
1 1 1    8   14   43 o   30.092   1.5493   9.1663   0.6730   7.4862   1.3764   10.774   1.3170   27.361   2.4093   32.823   1.9484 -5.462542 3.098502 
1 1 1    8   14   44 o   40.261   1.3806   16.216   0.8040   16.002   1.6537   16.418   1.5646   40.003   2.0162   40.519   1.8867 -0.5165062 2.761286 
1 1 1    8   14   45 o   6.8686   4.5738   0.6315   0.5595   0.1089   1.1982   1.0893   1.0497   3.3004   8.1325   10.437   4.1883 -7.136383 9.147648 
1 1 1    8   14   46 o   35.497   1.5230   12.605   0.7867   12.437   1.6141   12.764   1.5349   35.267   2.2186   35.727   2.0871 -0.4602928 3.046020 
1 1 1    8   14   47 o   11.039   3.0857   1.2899   0.5451   0.8714   1.2279   1.6240   0.9803   9.3349   5.1541   12.744   3.3943 -3.408661 6.171369 
1 1 1    8   14   48 o   68.317   1.4076   46.695   1.3787   45.502   2.7925   47.858   2.7232   67.455   2.0391   69.180   1.9410 -1.724876 2.815154 
1 1 1    8   14   49 o   34.909   12.903   12.117   7.9785   15.012   17.359   9.6548   14.764   38.745   18.150   31.072   18.344 7.673136 25.80536 
1 1 1    8   15    0 o  196.193   3.8685  384.916   15.329  384.916   15.329  384.916   15.329  196.193   3.8685  196.193   3.8685 -0.000000 0.000000 
1 1 1    8   15    1 o   71.752   1.5685   51.137   1.5580   49.324   2.6637   53.691   3.7530   70.231   1.8715   73.274   2.5177 -3.043076 3.137070 
1 1 1    8   15    2 o   83.512   3.2509   0.0000   0.0000  ?   ?    69.743   5.5354  ?   ?    83.512   3.2509      ?      ? 
1 1 1    8   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    8 o   96.823   4.8637   0.0000   0.0000  ?   ?    93.746   9.6548  ?   ?    96.823   4.8637      ?      ? 
1 1 1    8   15    9 f  115.647   3.2918  133.865   5.4845  138.594   10.794  128.979   11.150  117.726   4.4983  113.569   4.8072 4.157135 6.583606 
1 1 1    8   15   10 o  129.402   4.9078   0.0000   0.0000  ?   ?   167.450   12.942  ?   ?   129.402   4.9078      ?      ? 
1 1 1    8   15   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15   13 o   46.151   1.3303   21.339   0.8671   20.963   1.9607   21.637   1.5547   45.786   2.0933   46.515   1.6422 -0.7295303 2.660553 
1 1 1    8   15   14 o   20.929   1.7260   4.3834   0.5395   3.9412   1.0596   4.8423   1.0992   19.852   2.5099   22.005   2.3699 -2.152826 3.451983 
1 1 1    8   15   15 o   36.683   1.0449   13.468   0.5512   13.200   1.1487   13.715   1.0596   36.332   1.5479   37.034   1.4039 -0.7018661 2.089701 
1 1 1    8   15   16 o   68.251   0.9352   46.546   0.9088   47.403   1.9112   45.769   1.7329   68.850   1.3742   67.653   1.2688 1.196976 1.870409 
1 1 1    8   15   17 o   65.801   0.8493   43.292   0.7960   43.472   1.6537   43.125   1.5349   65.933   1.2424   65.670   1.1584 0.2633514 1.698651 
1 1 1    8   15   18 o   64.301   1.0641   40.916   0.9412   43.996   2.2974   38.778   1.5943   66.330   1.7097   62.272   1.2672 4.057930 2.128147 
1 1 1    8   15   19 o   38.324   1.3555   14.975   0.7033   13.329   1.7230   16.111   1.1883   36.508   2.2881   40.139   1.4539 -3.630367 2.710906 
1 1 1    8   15   20 o   29.162   1.2359   8.4927   0.5231   8.7438   1.1091   8.2685   0.9902   29.570   1.8194   28.755   1.6732 0.8149452 2.471761 
1 1 1    8   15   21 o   42.540   0.9442   18.091   0.5763   18.280   1.1883   17.913   1.1190   42.755   1.3678   42.324   1.3019 0.4306450 1.888305 
1 1 1    8   15   22 o   26.146   1.3033   6.8185   0.4922   7.0208   1.0992   6.6544   0.8912   26.497   1.9988   25.796   1.6732 0.7006474 2.606629 
1 1 1    8   15   23 o   20.112   1.6143   4.0446   0.4852   4.0996   0.9803   3.9907   0.9605   20.247   2.2912   19.977   2.2746 0.2707996 3.228592 
1 1 1    8   15   24 o   55.292   0.9045   30.572   0.7154   30.202   1.4259   30.945   1.4358   54.957   1.2824   55.628   1.2759 -0.6715927 1.809009 
1 1 1    8   15   25 o   44.081   0.9328   19.457   0.5888   18.716   1.2081   20.161   1.1487   43.261   1.3744   44.901   1.2614 -1.639866 1.865528 
1 1 1    8   15   26 o   72.293   0.9809   52.249   1.0122   53.483   2.0597   51.057   1.9904   73.132   1.3949   71.454   1.3795 1.677956 1.961800 
1 1 1    8   15   27 o   60.299   1.0353   36.339   0.8931   37.689   1.8319   35.055   1.7428   61.391   1.4743   59.207   1.4540 2.184151 2.070659 
1 1 1    8   15   28 o   58.364   1.0689   34.063   0.8936   33.866   1.7725   34.262   1.8022   58.195   1.5035   58.534   1.5197 -0.3393288 2.137798 
1 1 1    8   15   29 o   32.035   1.4124   10.274   0.6572   10.031   1.3764   10.497   1.2576   31.672   2.1031   32.398   1.8860 -0.7264080 2.824883 
1 1 1    8   15   30 o   39.556   1.2771   15.691   0.7262   14.913   1.5250   16.398   1.3863   38.617   1.9264   40.495   1.6770 -1.877533 2.554104 
1 1 1    8   15   31 f   82.529   0.9635   68.109   1.1338   69.099   2.2776   67.128   2.2577   83.126   1.3588   81.932   1.3664 1.193871 1.927059 
1 1 1    8   15   32 o   38.192   1.2369   14.585   0.6829   14.665   1.3962   14.507   1.3368   38.296   1.7815   38.088   1.7162 0.2074242 2.473739 
1 1 1    8   15   33 o   4.1925   5.9403  -0.1615   0.5930  -0.8417   1.0596   0.7031   1.3467   0.0000   10.293   8.3849   5.9322 -8.384932 11.88051 
1 1 1    8   15   34 o   11.843   3.4662   1.4621   0.6780   0.9308   1.3863   1.9706   1.3269   9.6479   5.5743   14.038   4.1213 -4.389797 6.932376 
1 1 1    8   15   35 o   44.137   1.2445   19.464   0.7907   19.924   1.6537   19.042   1.5151   44.636   1.8155   43.638   1.7027 0.9983902 2.489064 
1 1 1    8   15   36 f   50.978   1.1330   25.995   0.8291   25.568   1.6834   26.410   1.6339   50.565   1.6381   51.390   1.5658 -0.8255615 2.266081 
1 1 1    8   15   37 o   26.320   1.8658   6.9813   0.7226   5.9910   1.4755   7.9318   1.4160   24.476   2.8483   28.163   2.4108 -3.687071 3.731592 
1 1 1    8   15   38 o   28.679   1.8811   8.2291   0.7969   7.4565   1.5646   9.0310   1.6240   27.307   2.7285   30.052   2.5904 -2.744997 3.762289 
1 1 1    8   15   39 o   19.294   1.3563   3.6284   0.3788   2.6043   0.6536   5.0403   0.9011   16.138   1.9117   22.451   1.9244 -6.312723 2.712543 
1 1 1    8   15   40 o   67.116   1.1188   45.046   1.0744   44.640   2.1488   45.452   2.1488   66.813   1.5892   67.418   1.5753 -0.6049271 2.237613 
1 1 1    8   15   41 o   68.902   1.0307   47.471   1.0149   46.838   2.0102   48.116   2.0498   68.439   1.4532   69.366   1.4621 -0.9269714 2.061440 
1 1 1    8   15   42 o   16.437   2.8620   2.7089   0.7438   2.5746   1.5547   2.8321   1.4259   16.046   4.2750   16.829   3.8062 -0.7831688 5.723911 
1 1 1    8   15   43 o   56.221   1.2975   31.679   1.0419   32.787   1.9805   30.450   2.1983   57.260   1.7040   55.181   1.9572 2.078388 2.595064 
1 1 1    8   15   44 o   29.556   1.7551   8.6989   0.7521   9.0805   1.7032   8.3972   1.3467   30.134   2.7047   28.978   2.2373 1.155884 3.510137 
1 1 1    8   15   45 o   0.0000   12.577  -1.4594   1.4127  -0.1584   4.1986  -2.1191   2.1290   0.0000   20.491   0.0000   14.591 0.000000 25.15479 
1 1 1    8   15   46 o   38.514   3.5962   14.809   2.0098   14.982   4.8225   14.685   3.4460   38.707   5.7956   38.321   4.2595 0.3856659 7.192498 
1 1 1    8   16    0 o  107.338   2.3182  115.215   5.0304  115.215   5.0304  115.215   5.0304  107.338   2.3182  107.338   2.3182 -0.000000 0.000000 
1 1 1    8   16    1 o   88.307   1.1610   77.983   1.4626   77.922   2.9806   78.041   2.8717   88.273   1.6724   88.341   1.6107 -0.6727600E-01 2.321925 
1 1 1    8   16    2 o  100.756   0.9732  101.509   1.3961  102.539   2.8222  100.499   2.7628  101.262   1.3841  100.249   1.3686 1.012299 1.946454 
1 1 1    8   16    3 o   51.816   1.1082   26.842   0.8240   26.449   1.6141   27.251   1.6834   51.429   1.5460   52.203   1.5882 -0.7739868 2.216429 
1 1 1    8   16    4 o   20.038   2.2963   4.0112   0.7008   3.9412   1.3269   4.0897   1.4854   19.852   3.0999   20.223   3.3886 -0.3706436 4.592607 
1 1 1    8   16    5 o   22.771   1.6126   5.1913   0.5446   5.4562   1.0794   4.9215   1.0992   23.359   2.2062   22.184   2.3526 1.174120 3.225237 
1 1 1    8   16    6 o   13.201   1.9896   1.7409   0.4100   1.7032   0.7823   1.7824   0.8615   13.051   2.7148   13.351   2.9094 -0.3000555 3.979279 
1 1 1    8   16    7 o   23.108   1.4580   5.3579   0.4927   5.5652   0.9209   5.1195   1.0596   23.591   1.8772   22.626   2.2314 0.9641647 2.915987 
1 1 1    8   16    8 o   54.759   1.0049   30.011   0.7865   29.301   1.6240   30.678   1.5250   54.131   1.4798   55.387   1.3599 -1.256809 2.009821 
1 1 1    8   16    9 o   65.844   0.7882   43.351   0.7401   42.660   1.4656   44.056   1.4953   65.314   1.1125   66.375   1.1170 -1.060257 1.576453 
1 1 1    8   16   10 o   40.378   1.0142   16.320   0.5821   16.131   1.2774   16.478   1.0695   40.163   1.5600   40.593   1.2966 -0.4291725 2.028467 
1 1 1    8   16   11 o   44.818   1.0107   20.074   0.6432   20.231   1.4160   19.943   1.1784   44.978   1.5475   44.658   1.3004 0.3203735 2.021352 
1 1 1    8   16   12 o   73.848   0.8167   54.502   0.8570   55.255   1.8022   53.820   1.6339   74.334   1.2025   73.362   1.1053 0.9721603 1.633304 
1 1 1    8   16   13 f   46.102   1.1339   21.216   0.7432   21.666   1.6438   20.845   1.3566   46.547   1.7335   45.656   1.4623 0.8913994 2.267856 
1 1 1    8   16   14 o   68.953   0.9571   47.507   0.9356   48.086   2.0201   47.007   1.7428   69.344   1.4416   68.561   1.2594 0.7826767 1.914242 
1 1 1    8   16   15 f   36.676   1.0393   13.438   0.5480   13.725   1.1586   13.180   1.0398   37.047   1.5320   36.304   1.4048 0.7424965 2.078580 
1 1 1    8   16   16 o   61.011   0.9057   37.204   0.7891   36.381   1.5349   38.075   1.6240   60.317   1.2592   61.705   1.3022 -1.387714 1.811434 
1 1 1    8   16   17 o   24.735   1.5642   6.1060   0.5706   6.5158   1.1982   5.7335   1.0893   25.526   2.2480   23.945   2.1757 1.581320 3.128450 
1 1 1    8   16   18 o   54.076   1.0466   29.293   0.8089   27.935   1.6636   30.579   1.5745   52.853   1.5510   55.298   1.4058 -2.444672 2.093297 
1 1 1    8   16   19 o   38.494   1.2404   14.814   0.6905   15.091   1.4061   14.547   1.3566   38.847   1.7695   38.140   1.7388 0.7074318 2.480886 
1 1 1    8   16   20 o   77.475   1.0629   59.981   1.1744   61.504   2.4360   58.563   2.2677   78.424   1.5380   76.526   1.4675 1.898026 2.125825 
1 1 1    8   16   21 o   46.365   1.1189   21.508   0.7438   21.260   1.5547   21.736   1.4259   46.109   1.6561   46.622   1.5050 -0.5125771 2.237797 
1 1 1    8   16   22 o   56.868   1.0063   32.338   0.8194   32.718   1.6537   31.965   1.6240   57.199   1.4277   56.538   1.4184 0.6616898 2.012549 
1 1 1    8   16   23 o   33.802   1.4182   11.421   0.6978   11.724   1.4259   11.130   1.3665   34.241   2.0225   33.362   1.9888 0.8788681 2.836479 
1 1 1    8   16   24 o   52.615   1.0755   27.529   0.8043   29.638   1.7824   25.796   1.4656   54.441   1.6131   50.790   1.4228 3.651165 2.150978 
1 1 1    8   16   25 o   49.986   1.1015   24.914   0.7832   25.865   1.7230   24.122   1.4358   50.858   1.6667   49.114   1.4406 1.743309 2.202971 
1 1 1    8   16   26 f   41.823   0.9931   17.506   0.5965   16.834   1.2081   18.161   1.1784   41.029   1.4467   42.616   1.3608 -1.586369 1.986179 
1 1 1    8   16   27 o   21.573   2.1101   4.6541   0.6882   4.5749   1.3764   4.7333   1.3764   21.389   3.0063   21.756   2.9617 -0.3672199 4.220168 
1 1 1    8   16   28 o   48.471   1.2728   23.480   0.8879   22.914   1.7230   24.083   1.8319   47.869   1.7671   49.074   1.8323 -1.205334 2.545590 
1 1 1    8   16   29 o   63.038   1.0349   39.737   0.9331   39.639   1.8418   39.837   1.8914   62.960   1.4461   63.117   1.4809 -0.1570854 2.069873 
1 1 1    8   16   30 o   43.711   1.2445   19.107   0.7848   18.914   1.5745   19.300   1.5646   43.490   1.7740   43.932   1.7460 -0.4417610 2.489095 
1 1 1    8   16   31 o   24.914   1.9208   6.2076   0.7127   6.7534   1.4557   5.6840   1.3962   25.987   2.6641   23.841   2.7676 2.146282 3.841500 
1 1 1    8   16   32 o   38.914   1.2965   15.142   0.7302   15.547   1.4755   14.745   1.4458   39.429   1.8286   38.399   1.8385 1.030598 2.593071 
1 1 1    8   16   33 o   29.001   1.7608   8.4404   0.7494   7.8031   1.5448   9.0409   1.4557   27.934   2.6403   30.068   2.3303 -2.134062 3.521546 
1 1 1    8   16   34 o   66.036   1.0956   43.617   1.0347   42.858   2.0894   44.363   2.0498   65.466   1.5768   66.605   1.5214 -1.139664 2.191109 
1 1 1    8   16   35 o   26.609   1.7544   7.0813   0.6906   7.4466   1.3962   6.7237   1.3665   27.288   2.4485   25.930   2.5132 1.358311 3.508737 
1 1 1    8   16   36 o   35.572   1.5429   12.637   0.7969   12.962   1.6933   12.348   1.5052   36.003   2.2795   35.140   2.0801 0.8629761 3.085892 
1 1 1    8   16   37 o   25.329   1.7854   6.4199   0.6707   6.5851   1.3170   6.2484   1.3665   25.661   2.4493   24.997   2.5984 0.6646137 3.570765 
1 1 1    8   16   38 o   12.246   3.8119   1.6008   0.7648   0.9407   1.6240   2.1884   1.4458   9.6991   6.3156   14.793   4.2702 -5.094233 7.623761 
1 1 1    8   16   39 o   49.330   1.1656   24.318   0.8261   23.597   1.6042   25.083   1.7032   48.577   1.6240   50.083   1.6725 -1.505535 2.331232 
1 1 1    8   16   40 o   45.463   1.2770   20.647   0.8338   21.082   1.7725   20.260   1.5745   45.915   1.8913   45.011   1.7163 0.9039116 2.553904 
1 1 1    8   16   41 o   42.525   1.6378   18.194   0.9960   16.963   2.1686   19.240   1.8418   41.186   2.5536   43.864   2.0515 -2.677906 3.275587 
1 1 1    8   16   42 o   18.664   3.8283   3.4838   1.1343   2.3271   2.0795   4.8720   2.4954   15.255   5.7371   22.073   5.0704 -6.817848 7.656569 
1 1 1    8   16   43 f   35.848   14.486   13.206   9.0469   11.002   21.231   14.844   15.765   33.169   23.605   38.528   16.797 -5.358910 28.97136 
1 1 1    8   17    0 o   20.539   3.0098   4.2184   1.3269   4.2184   1.3269   4.2184   1.3269   20.539   3.0098   20.539   3.0098 -0.000000 0.000000 
1 1 1    8   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   17    2 o   42.617   2.4049   18.013   1.3475   18.706   3.7629   17.626   2.0993   43.250   4.1510   41.984   2.4298 1.266357 4.809866 
1 1 1    8   17    3 o   19.890   2.5887   3.9569   0.7937   3.9808   1.5349   3.9313   1.6438   19.952   3.5335   19.827   3.7842 0.1244659 5.177429 
1 1 1    8   17    4 o   40.436   2.2215   16.908   1.0611   17.854   1.5646   14.913   3.2975   42.254   1.8125   38.617   4.0564 3.636654 4.442935 
1 1 1    8   17    5 o   26.439   1.3209   6.9992   0.5082   6.8525   1.0794   7.1297   0.9605   26.177   1.9863   26.702   1.7418 -0.5243473 2.641840 
1 1 1    8   17    6 o   16.680   1.9430   2.8289   0.4862   2.3271   1.0299   3.2777   0.9209   15.255   3.0672   18.104   2.3861 -2.849688 3.886013 
1 1 1    8   17    7 o   44.647   1.0153   19.941   0.6511   19.339   1.3071   20.538   1.2972   43.977   1.4619   45.318   1.4093 -1.341831 2.030560 
1 1 1    8   17    8 o   64.598   0.7510   41.731   0.6887   41.778   1.3071   41.679   1.4557   64.636   1.0033   64.559   1.1177 0.7664490E-01 1.501985 
1 1 1    8   17    9 o   78.148   0.9422   61.170   1.0446   59.325   2.1983   62.841   1.9904   77.023   1.4141   79.272   1.2456 -2.249184 1.884467 
1 1 1    8   17   10 o   16.207   1.8222   2.6159   0.4486   3.0697   0.9605   2.2181   0.8417   17.521   2.5549   14.893   2.5990 2.627273 3.644459 
1 1 1    8   17   11 o   35.502   0.9169   12.618   0.4672   12.279   0.9704   12.933   0.9011   35.041   1.3584   35.962   1.2318 -0.9204636 1.833704 
1 1 1    8   17   12 o   52.948   1.2040   27.572   0.8643   30.400   2.2181   25.766   1.4160   55.137   1.9761   50.760   1.3762 4.376263 2.408066 
1 1 1    8   17   13 o   32.378   1.1456   10.492   0.5371   10.130   1.0893   10.843   1.0596   31.828   1.6675   32.929   1.5714 -1.101000 2.291229 
1 1 1    8   17   14 f   11.552   3.8659   1.3469   0.7682   1.2279   1.6933   1.4458   1.4061   11.081   6.0105   12.024   4.8636 -0.9428825 7.731796 
1 1 1    8   17   15 o   39.511   1.2349   15.616   0.6989   15.547   1.5151   15.676   1.2972   39.429   1.8766   39.592   1.6057 -0.1629066 2.469759 
1 1 1    8   17   16 o   15.970   2.8319   2.5727   0.7052   3.5253   1.5052   1.7329   1.3269   18.776   3.6529   13.164   4.3284 5.611620 5.663803 
1 1 1    8   17   17 o   22.327   2.6839   4.9080   0.9006   6.7930   2.0696   3.4559   1.5943   26.063   3.7067   18.590   3.8826 7.473322 5.367871 
1 1 1    8   17   18 o   25.856   2.5100   6.7566   0.9593   6.0900   2.1191   7.3080   1.7527   24.678   3.9736   27.033   3.0677 -2.355383 5.020033 
1 1 1    8   17   19 o   41.067   1.7044   17.008   0.9684   16.091   2.3370   17.656   1.6537   40.114   2.8142   42.019   1.9238 -1.904930 3.408887 
1 1 1    8   17   20 o   17.602   2.4853   3.1084   0.6782   3.3767   1.3368   2.8321   1.3764   18.376   3.3348   16.829   3.6859 1.547045 4.970600 
1 1 1    8   17   21 o   70.869   1.1984   50.203   1.2149   48.799   2.3766   51.671   2.4855   69.856   1.6808   71.882   1.7086 -2.026047 2.396740 
1 1 1    8   17   22 o   44.882   1.0673   20.199   0.6832   19.379   1.4557   20.924   1.2873   44.022   1.6234   45.743   1.3861 -1.720928 2.134666 
1 1 1    8   17   23 o   39.334   1.2007   15.486   0.6788   15.230   1.4358   15.715   1.2873   39.026   1.7982   39.642   1.5917 -0.6167946 2.401469 
1 1 1    8   17   24 o   34.577   1.1102   11.967   0.5545   11.408   1.1190   12.517   1.0992   33.775   1.6178   35.379   1.5207 -1.603771 2.220315 
1 1 1    8   17   25 o   51.260   1.1859   26.297   0.8603   26.063   1.9112   26.489   1.5646   51.052   1.8387   51.467   1.4982 -0.4153366 2.371752 
1 1 1    8   17   26 f   56.572   1.0935   32.011   0.8856   31.767   1.8220   32.242   1.7230   56.362   1.5938   56.782   1.4975 -0.4200974 2.186945 
1 1 1    8   17   27 o   28.846   1.6429   8.3576   0.6932   9.4667   1.3863   7.2486   1.3863   30.768   2.1759   26.923   2.4620 3.844851 3.285787 
1 1 1    8   17   28 o   14.978   2.8694   2.2329   0.6868   2.4459   1.4854   2.0498   1.2774   15.639   4.1880   14.317   3.9235 1.322239 5.738787 
1 1 1    8   17   29 o   28.093   1.5690   7.8965   0.6427   7.8328   1.3863   7.9516   1.1982   27.987   2.3759   28.199   2.0500 -0.2114944 3.138074 
1 1 1    8   17   30 o   62.999   1.0652   39.639   0.9589   38.134   1.8418   41.273   2.0003   61.753   1.4737   64.244   1.5384 -2.491379 2.130355 
1 1 1    8   17   31 o   40.658   1.4365   16.527   0.8464   16.814   1.7230   16.250   1.6636   41.005   2.0497   40.311   2.0132 0.6941223 2.873041 
1 1 1    8   17   32 o   27.475   1.8838   7.5405   0.7659   7.7734   1.6042   7.3278   1.4656   27.881   2.7420   27.070   2.5837 0.8109226 3.767518 
1 1 1    8   17   33 o   38.655   1.3393   14.940   0.7499   15.131   1.5250   14.755   1.4755   38.898   1.9131   38.412   1.8748 0.4867325 2.678642 
1 1 1    8   17   34 o   42.659   1.4568   18.131   0.8893   18.933   1.9805   17.478   1.6141   43.513   2.2192   41.806   1.8878 1.706131 2.913513 
1 1 1    8   17   35 o   82.482   1.0978   68.042   1.2920   67.515   2.6241   68.554   2.5449   82.167   1.5816   82.798   1.5228 -0.6302872 2.195559 
1 1 1    8   17   36 o   11.313   5.7065   2.2034   0.6662  -0.1683   1.2081   5.1195   1.4854   0.0000   10.991   22.626   3.0736 -22.62641 11.41299 
1 1 1    8   17   37 o   16.251   3.4936   2.6255   0.9199   2.9410   2.0003   2.3568   1.7032   17.149   5.0796   15.352   4.7976 1.797604 6.987134 
1 1 1    8   17   38 o   29.850   2.0181   8.9227   0.8911   8.4170   1.8022   9.4172   1.7626   29.012   2.9555   30.687   2.7488 -1.675293 4.036170 
1 1 1    8   17   39 o   20.084   6.5010   4.1527   2.0543   3.6144   5.4760   4.4759   3.2876   19.012   11.139   21.156   6.7067 -2.144775 13.00203 
1 1 1    8   18    0 o   33.613   1.2438   11.299   0.8516   11.299   0.8516   11.299   0.8516   33.613   1.2438   33.613   1.2438 -0.000000 0.000000 
1 1 1    8   18    1 o   47.399   1.0746   22.436   0.7251   22.082   1.3368   22.855   1.5844   46.992   1.4015   47.807   1.6293 -0.8147659 2.149153 
1 1 1    8   18    2 f   4.9665   4.6071   0.2551   0.4908   0.2773   0.7823   0.2179   1.3170   5.2656   5.0279   4.6675   7.7215 0.5981464 9.214194 
1 1 1    8   18    3 f   73.725   2.5028   54.354   3.7530   54.354   3.7530  ?   ?    73.725   2.5028  ?   ?       ?      ? 
1 1 1    8   18    4 o   26.072   1.7456   6.8015   0.6725   6.8921   1.2972   6.7039   1.3962   26.253   2.3642   25.892   2.5688 0.3608150 3.491174 
1 1 1    8   18    5 o   19.038   8.3234   3.6243   3.8619   3.6243   3.8619  ?   ?    19.038   8.3234  ?   ?       ?      ? 
1 1 1    8   18    6 o   25.915   1.7889   6.6838   0.6847   6.0405   1.2774   7.4268   1.4755   24.577   2.4742   27.252   2.5845 -2.674803 3.577898 
1 1 1    8   18    7 o   42.631   1.2636   18.087   0.7616   17.468   1.3467   18.894   1.7527   41.795   1.5812   43.467   1.9714 -1.672436 2.527224 
1 1 1    8   18    8 o   40.568   0.8715   16.457   0.5072   16.428   0.9902   16.487   1.0398   40.532   1.2037   40.605   1.2608 -0.7323074E-01 1.743098 
1 1 1    8   18    9 o   15.696   1.9921   2.4714   0.4794   2.6043   0.9209   2.3271   1.0001   16.138   2.6377   15.255   2.9859 0.8832226 3.984126 
1 1 1    8   18   10 o   59.982   1.1510   36.078   0.9743   34.995   2.1488   36.976   1.7824   59.157   1.7892   60.808   1.4484 -1.650894 2.301934 
1 1 1    8   18   11 o   41.607   1.3693   17.384   0.8161   16.379   1.7428   18.270   1.5349   40.470   2.0988   42.743   1.7592 -2.272892 2.738585 
1 1 1    8   18   12 o   29.087   2.0477   8.5792   0.8603   7.5555   1.9112   9.4172   1.5646   27.487   3.2807   30.687   2.4513 -3.200102 4.095329 
1 1 1    8   18   13 o   37.888   1.6267   14.305   0.8950   15.537   1.9112   13.220   1.6834   39.417   2.3540   36.359   2.2456 3.057919 3.253343 
1 1 1    8   18   14 o   25.911   1.9103   6.7647   0.7299   5.8523   1.4953   7.6348   1.4259   24.192   2.9149   27.631   2.4699 -3.439487 3.820600 
1 1 1    8   18   15 f   34.562   1.6089   11.949   0.8120   12.229   1.6141   11.665   1.6339   34.971   2.2363   34.154   2.3136 0.8165474 3.217705 
1 1 1    8   18   16 o   65.912   1.3421   43.352   1.2439   44.224   2.8321   42.669   2.2181   66.501   2.0963   65.322   1.6763 1.179375 2.684146 
1 1 1    8   18   17 o   34.523   2.0588   11.991   1.0273   11.279   2.2776   12.576   1.8716   33.584   3.2350   35.463   2.5473 -1.878746 4.117523 
1 1 1    8   18   18 o   35.116   1.6702   12.464   0.8452   10.655   1.7626   14.131   1.6240   32.642   2.5967   37.591   2.1014 -4.948887 3.340410 
1 1 1    8   18   19 o   9.8537   3.2673   1.0078   0.5468   0.6635   1.1190   1.3368   1.0695   8.1453   5.2055   11.562   3.9501 -3.416800 6.534530 
1 1 1    8   18   20 o   29.341   1.4471   8.5770   0.6170   9.0706   1.3467   8.1596   1.1388   30.117   2.1584   28.565   1.9282 1.552460 2.894297 
1 1 1    8   18   21 o   66.011   1.1789   43.653   1.1100   41.937   2.3073   45.244   2.1389   64.759   1.7576   67.264   1.5716 -2.505188 2.357751 
1 1 1    8   18   22 o   38.289   1.4792   14.746   0.8063   13.913   1.7923   15.428   1.4656   37.300   2.3298   39.278   1.8233 -1.978451 2.958458 
1 1 1    8   18   23 o   61.040   1.1281   37.288   0.9844   36.441   2.0300   38.085   1.9112   60.366   1.6586   61.713   1.5295 -1.346504 2.256171 
1 1 1    8   18   24 o   51.445   1.2508   26.717   0.9070   24.152   1.9805   28.885   1.6735   49.145   1.9753   53.745   1.5350 -4.600410 2.501555 
1 1 1    8   18   25 f   11.016   3.5975   1.2047   0.6851   1.3665   1.5052   1.0695   1.2576   11.690   5.2562   10.341   4.9133 1.348407 7.194983 
1 1 1    8   18   26 o   25.759   1.6270   6.8442   0.5776   5.6543   1.3863   7.6942   0.9902   23.779   2.7554   27.738   1.7310 -3.959648 3.254015 
1 1 1    8   18   27 o   29.101   1.4184   8.4952   0.6007   7.9714   1.2477   8.9815   1.1586   28.234   2.1293   29.969   1.8743 -1.735388 2.836742 
1 1 1    8   18   28 o   31.084   1.7182   9.6478   0.7825   9.3479   1.4854   9.9816   1.6537   30.574   2.3396   31.594   2.5169 -1.019421 3.436332 
1 1 1    8   18   29 o   20.893   2.4743   4.3794   0.7893   4.0303   1.6141   4.7135   1.5448   20.076   3.6823   21.711   3.3059 -1.635145 4.948612 
1 1 1    8   18   30 o   15.733   3.2027   2.5036   0.8068   2.0498   1.6438   2.9410   1.5844   14.317   4.9016   17.149   4.1236 -2.832271 6.405461 
1 1 1    8   18   31 o   10.690   4.0767   1.2155   0.7473   1.8518   1.5250   0.6040   1.4656   13.608   4.7680   7.7720   6.6141 5.835857 8.153483 
1 1 1    8   18   32 o   41.503   1.5656   17.227   0.9429   17.131   1.9211   17.319   1.8518   41.390   2.2591   41.616   2.1683 -0.2266655 3.131263 
1 1 1    8   18   33 o   89.217   1.2549   79.553   1.5980   81.685   3.2876   77.536   3.1094   90.380   1.8008   88.054   1.7482 2.325294 2.509841 
1 1 1    8   18   34 o   43.407   1.8228   18.854   1.1505   18.438   2.3568   19.250   2.2478   42.940   2.6618   43.875   2.4909 -0.9353180 3.645515 
1 1 1    8   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   19    1 o   43.690   1.4650   19.123   0.9199   19.597   1.7329   18.587   1.9607   44.268   1.9158   43.112   2.2169 1.155910 2.930038 
1 1 1    8   19    2 o   39.027   1.4843   15.399   0.8150   14.052   1.8518   16.458   1.4557   37.485   2.3935   40.568   1.7561 -3.082867 2.968647 
1 1 1    8   19    3 o   31.652   2.6552   10.143   1.2026   9.3182   2.8519   10.744   2.0795   30.526   4.3599   32.778   3.0319 -2.252541 5.310489 
1 1 1    8   19    4 o   36.434   1.3831   13.333   0.7277   11.873   1.4755   14.755   1.4358   34.457   2.0783   38.412   1.8256 -3.954498 2.766296 
1 1 1    8   19    5 o   33.124   6.5809   10.972   4.7928   10.972   4.7928  ?   ?    33.124   6.5809  ?   ?       ?      ? 
1 1 1    8   19    6 o   9.0547   5.8376   0.6602   0.8746   2.0696   3.2381   0.1386   1.1982   14.386   8.6523   3.7234   7.8388 10.66276 11.67513 
1 1 1    8   19    7 o   53.011   1.3745   28.144   1.0303   27.717   2.3073   28.489   1.8617   52.647   2.1475   53.375   1.7163 -0.7285194 2.749074 
1 1 1    8   19    8 o   21.344   2.8299   4.5344   0.9285   3.7530   1.7329   5.4364   2.0003   19.373   4.0494   23.316   3.9542 -3.943441 5.659778 
1 1 1    8   19    9 o   77.179   1.6426   59.689   1.8037   57.949   3.8718   61.207   3.3767   76.124   2.5020   78.235   2.1291 -2.110596 3.285274 
1 1 1    8   19   10 o   22.807   1.7410   5.2029   0.5917   5.4067   1.1883   5.0007   1.1784   23.252   2.4284   22.362   2.4955 0.8900623 3.482057 
1 1 1    8   19   11 o   36.360   1.5325   13.331   0.7794   12.546   1.8319   13.913   1.3566   35.421   2.4979   37.300   1.7762 -1.879150 3.065050 
1 1 1    8   19   12 o   24.987   2.7566   6.2781   1.0350   5.8919   2.2577   6.6049   1.9112   24.273   4.2743   25.700   3.4823 -1.426706 5.513292 
1 1 1    8   19   13 o   62.995   1.2362   39.681   1.1162   39.530   2.1983   39.837   2.2677   62.873   1.7246   63.117   1.7715 -0.2436447 2.472343 
1 1 1    8   19   14 o   41.727   1.8597   17.479   1.1152   16.735   2.4459   18.102   2.0498   40.909   2.8876   42.546   2.3443 -1.637459 3.719394 
1 1 1    8   19   15 o   24.342   2.4324   5.8218   0.8765   6.8129   2.0795   5.0997   1.5151   26.101   3.7186   22.583   3.1367 3.518847 4.864850 
1 1 1    8   19   16 o   48.229   1.5654   23.424   1.0764   21.488   2.3172   25.103   2.0102   46.355   2.4354   50.102   1.9674 -3.747105 3.130796 
1 1 1    8   19   17 o   21.209   2.7392   4.5868   0.8783   3.5055   1.8022   5.6147   1.7131   18.723   4.3156   23.695   3.3746 -4.972431 5.478323 
1 1 1    8   19   18 o   28.265   1.5802   7.9561   0.6414   8.2487   1.4854   7.7338   1.1289   28.721   2.4789   27.810   1.9605 0.9108849 3.160486 
1 1 1    8   19   19 o   9.7784   5.1679   1.1084   0.8873   0.2674   1.6636   2.0696   1.9013   5.1707   8.7252   14.386   5.5409 -9.215379 10.33590 
1 1 1    8   19   20 o   64.695   1.3369   41.876   1.2402   40.422   2.4954   43.313   2.4657   63.578   1.9331   65.813   1.8473 -2.234703 2.673856 
1 1 1    8   19   21 o   50.906   1.4735   25.974   1.0785   24.489   2.2181   27.380   2.0993   49.486   2.1926   52.326   1.9689 -2.840038 2.946906 
1 1 1    8   19   22 o   38.922   1.5429   15.170   0.8714   14.032   1.7428   16.309   1.7428   37.459   2.2582   40.385   2.1030 -2.925804 3.085830 
1 1 1    8   19   23 o   20.044   2.9948   4.0386   0.9333   3.4361   1.8617   4.6442   1.8716   18.537   4.4801   21.550   3.9756 -3.013657 5.989695 
1 1 1    8   19   24 o   16.137   3.1236   2.6164   0.8063   2.3766   1.6636   2.8420   1.5646   15.416   4.6841   16.858   4.1336 -1.442053 6.247177 
1 1 1    8   19   25 o   30.992   1.4067   9.6057   0.6360   9.5855   1.2972   9.6251   1.2477   30.961   2.0285   31.024   1.9496 -0.6389999E-01 2.813483 
1 1 1    8   19   26 f   8.5406   3.6681   0.7718   0.4557   0.6338   1.5052   0.8318   0.6536   7.9609   6.6642   9.1203   3.0672 -1.159451 7.336151 
1 1 1    8   19   27 o   35.886   1.6352   12.886   0.8496   12.774   1.8319   12.982   1.5844   35.741   2.4770   36.031   2.1354 -0.2897415 3.270370 
1 1 1    8   19   28 o   25.254   2.6432   6.3834   1.0125   6.8822   2.0399   5.8919   2.0102   26.234   3.6359   24.273   3.8374 1.960592 5.286372 
1 1 1    8   19   29 o   19.266   3.6199   3.9164   1.0579   2.5647   2.2974   5.0700   1.9607   16.015   6.0354   22.517   3.9988 -6.501978 7.239872 
1 1 1    8   20    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20    1 o   61.564   1.7175   37.882   1.5242   36.421   2.9806   39.412   3.1193   60.350   2.4209   62.779   2.4370 -2.428783 3.435091 
1 1 1    8   20    2 o   44.768   3.0284   20.077   1.9627   20.320   3.4955   19.765   4.4759   45.077   3.7235   44.458   4.7772 0.6193466 6.056872 
1 1 1    8   20    3 o   23.515   3.1648   5.5015   1.1006   5.6840   2.7133   5.3770   1.8518   23.841   5.1369   23.188   3.6980 0.6527271 6.329506 
1 1 1    8   20    4 o   21.465   2.8253   4.6281   0.9223   4.4165   2.0399   4.8027   1.6834   21.015   4.3940   21.915   3.5528 -0.8995819 5.650606 
1 1 1    8   20    5 o   20.667   3.4493   4.2589   1.1181   4.4363   2.4459   4.1095   2.0597   21.062   5.1714   20.272   4.5660 0.7905750 6.898674 
1 1 1    8   20    6 o   4.9506   9.4604   0.0687   1.3042   0.9803   2.3964  -1.0199   2.8618   9.9012   8.4747   0.0000   16.917 9.901202 18.92087 
1 1 1    8   20    7 o   27.288   5.0028   7.4466   2.9806   7.4466   2.9806  ?   ?    27.288   5.0028  ?   ?       ?      ? 
1 1 1    8   20    8 o   17.534   2.9959   3.0904   0.7637   3.0103   2.0201   3.1391   1.2279   17.350   5.0783   17.717   3.1799 -0.3670940 5.991718 
1 1 1    8   20    9 o   24.546   1.7308   6.0418   0.6282   6.3871   1.2180   5.6741   1.2972   25.273   2.3046   23.820   2.5829 1.452293 3.461592 
1 1 1    8   20   10 o   22.241   3.2001   4.8564   1.0910   6.2286   2.5251   3.8124   1.9211   24.957   4.6295   19.525   4.4193 5.431753 6.400184 
1 1 1    8   20   11 o   35.582   1.5781   12.885   0.7880   11.210   1.7923   14.200   1.4061   33.481   2.5775   37.683   1.8217 -4.202324 3.156260 
1 1 1    8   20   12 o   38.566   1.4807   14.873   0.8210   14.883   1.7923   14.864   1.5151   38.579   2.2569   38.553   1.9172 0.2567673E-01 2.961337 
1 1 1    8   20   13 o   56.675   1.6523   32.280   1.3352   30.272   2.8717   34.025   2.4954   55.020   2.5506   58.331   2.1012 -3.310982 3.304602 
1 1 1    8   20   14 o   48.221   1.8334   23.320   1.2551   22.706   2.8420   23.805   2.2478   47.651   2.8942   48.791   2.2516 -1.139717 3.666889 
1 1 1    8   20   15 o   5.4731   7.4906   0.3482   0.8823   1.1982   1.6537  -0.6239   1.8914   10.946   5.9414   0.0000   13.753 10.94619 14.98118 
1 1 1    8   20   16 o   21.023   2.6795   4.4056   0.8658   4.7730   1.8418   4.0798   1.6339   21.847   3.8722   20.198   3.7048 1.648611 5.359049 
1 1 1    8   20   17 o   34.597   2.0609   12.092   1.0212   11.071   2.3073   12.903   1.8319   33.273   3.3032   35.921   2.4654 -2.647568 4.121812 
1 1 1    8   20   18 o   36.263   1.2915   13.196   0.6743   12.418   1.4160   13.903   1.2873   35.239   1.9550   37.287   1.6880 -2.048058 2.582909 
1 1 1    8   20   19 o   7.7401   8.2099   1.0781   1.1062  -0.4357   2.3766   2.3964   2.0696   0.0000   15.416   15.480   5.6526 -15.48025 16.41980 
1 1 1    8   20   20 o   10.602   7.0888   1.4696   1.0412   4.4957   2.7034  -0.4258   1.6933   21.203   5.6280   0.0000   13.013 21.20305 14.17764 
1 1 1    8   20   21 o   21.293   2.7911   4.5267   0.9160   4.7036   1.9310   4.3670   1.7428   21.688   4.0699   20.897   3.8207 0.7906075 5.582250 
1 1 1    8   20   22 o   12.935   4.1399   1.7914   0.8780   1.0794   1.9112   2.3964   1.6240   10.389   6.9039   15.480   4.5706 -5.091017 8.279763 
1 1 1    8   21    0 o   14.793   4.0613   2.1884   1.3665   2.1884   1.3665   2.1884   1.3665   14.793   4.0613   14.793   4.0613 -0.000000 0.000000 
1 1 1    8   21    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   21    2 o   24.145   5.2373   5.8755   1.9759   6.0900   3.3866   5.5751   4.7433   24.678   6.1062   23.612   8.5106 1.066332 10.47452 
1 1 1    8   21    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   21    4 o   12.279   4.4257   1.5661   0.9090   1.2477   2.1884   1.7923   1.5547   11.170   7.3668   13.388   4.9070 -2.217750 8.851439 
1 1 1    8   21    5 o   24.537   1.8349   5.9965   0.6676   5.5453   1.2477   6.5158   1.4358   23.549   2.5149   25.526   2.6726 -1.977472 3.669829 
1 1 1    8   21    6 o   35.233   3.4685   12.155   1.7905   14.250   4.3769   10.705   3.0301   37.749   5.4097   32.718   4.3425 5.030857 6.937077 
1 1 1    8   21    7 o   50.492   1.9516   24.655   1.3357   29.519   3.5847   21.765   2.1290   54.331   3.2044   46.653   2.2285 7.677959 3.903127 
1 1 1    8   21    8 o   33.213   4.5614   11.031   3.2381   11.031   3.2381  ?   ?    33.213   4.5614  ?   ?       ?      ? 
1 1 1    8   21    9 o   26.277   1.6601   6.9123   0.6433   7.1396   1.2576   6.6742   1.3170   26.720   2.2579   25.835   2.4343 0.8855801 3.320206 
1 1 1    8   21   10 o   24.996   2.1967   6.1598   0.8125   7.2189   1.8716   5.3473   1.4358   26.868   3.2824   23.124   2.9202 3.743698 4.393389 
1 1 1    8   21   11 o   62.781   3.0513   38.745   2.7079   43.897   6.6148   35.173   4.5848   66.255   4.8168   59.307   3.7470 6.947964 6.102580 
1 1 1    8   21   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0    1 o  261.770   2.8032  685.237   14.755  685.237   14.755  685.237   14.755  261.770   2.8032  261.770   2.8032 -0.000000 0.000000 
1 1 1    9    0    2 o   70.407   0.9847   49.571   1.3962   49.571   1.3962   49.571   1.3962   70.407   0.9847   70.407   0.9847 -0.000000 0.000000 
1 1 1    9    0    3 o   25.565   0.8009   6.5356   0.4159   6.5356   0.4159   6.5356   0.4159   25.565   0.8009   25.565   0.8009 -0.000000 0.000000 
1 1 1    9    0    4 o  119.014   1.4103  141.644   3.3767  141.644   3.3767  141.644   3.3767  119.014   1.4103  119.014   1.4103 -0.000000 0.000000 
1 1 1    9    0    5 f  201.499   2.2529  406.018   9.1300  406.018   9.1300  406.018   9.1300  201.499   2.2529  201.499   2.2529 -0.000000 0.000000 
1 1 1    9    0    6 o  203.265   2.2577  413.168   9.2290  413.168   9.2290  413.168   9.2290  203.265   2.2577  203.265   2.2577 -0.000000 0.000000 
1 1 1    9    0    7 o  165.616   2.2862  274.287   7.6249  274.287   7.6249  274.287   7.6249  165.616   2.2862  165.616   2.2862 -0.000000 0.000000 
1 1 1    9    0    8 o  211.593   2.3225  447.717   9.8826  447.717   9.8826  447.717   9.8826  211.593   2.3225  211.593   2.3225 -0.000000 0.000000 
1 1 1    9    0    9 o   84.091   1.3725   70.713   2.3271   70.713   2.3271   70.713   2.3271   84.091   1.3725   84.091   1.3725 -0.000000 0.000000 
1 1 1    9    0   10 o  356.284   3.7835  1269.38   27.103  1269.38   27.103  1269.38   27.103  356.284   3.7835  356.284   3.7835 -0.000000 0.000000 
1 1 1    9    0   11 o   44.769   0.8979   20.042   0.8120   20.042   0.8120   20.042   0.8120   44.769   0.8979   44.769   0.8979 -0.000000 0.000000 
1 1 1    9    0   12 o  189.520   2.1018  359.180   8.0110  359.180   8.0110  359.180   8.0110  189.520   2.1018  189.520   2.1018 -0.000000 0.000000 
1 1 1    9    0   13 o  264.444   2.8659  699.308   15.240  699.308   15.240  699.308   15.240  264.444   2.8659  264.444   2.8659 -0.000000 0.000000 
1 1 1    9    0   14 o  132.783   1.6749  176.312   4.4759  176.312   4.4759  176.312   4.4759  132.783   1.6749  132.783   1.6749 -0.000000 0.000000 
1 1 1    9    0   15 o  106.973   1.4482  114.432   3.1193  114.432   3.1193  114.432   3.1193  106.973   1.4482  106.973   1.4482 -0.000000 0.000000 
1 1 1    9    0   16 o   27.934   1.3499   7.8031   0.7724   7.8031   0.7724   7.8031   0.7724   27.934   1.3499   27.934   1.3499 -0.000000 0.000000 
1 1 1    9    0   17 f   34.500   1.3098   11.903   0.9209   11.903   0.9209   11.903   0.9209   34.500   1.3098   34.500   1.3098 -0.000000 0.000000 
1 1 1    9    0   18 o  173.477   1.7747  300.944   6.1890  300.944   6.1890  300.944   6.1890  173.477   1.7747  173.477   1.7747 -0.000000 0.000000 
1 1 1    9    0   19 o  110.806   1.2397  122.780   2.7628  122.780   2.7628  122.780   2.7628  110.806   1.2397  110.806   1.2397 -0.000000 0.000000 
1 1 1    9    0   20 o   76.248   1.2687   58.137   1.9508   58.137   1.9508   58.137   1.9508   76.248   1.2687   76.248   1.2687 -0.000000 0.000000 
1 1 1    9    0   21 o   18.776   2.3338   3.5253   0.9308   3.5253   0.9308   3.5253   0.9308   18.776   2.3338   18.776   2.3338 -0.000000 0.000000 
1 1 1    9    0   22 o  108.617   1.5434  117.977   3.3767  117.977   3.3767  117.977   3.3767  108.617   1.5434  108.617   1.5434 -0.000000 0.000000 
1 1 1    9    0   23 o   97.946   1.5049   95.934   2.9707   95.934   2.9707   95.934   2.9707   97.946   1.5049   97.946   1.5049 -0.000000 0.000000 
1 1 1    9    0   24 o  130.146   1.7196  169.381   4.5056  169.381   4.5056  169.381   4.5056  130.146   1.7196  130.146   1.7196 -0.000000 0.000000 
1 1 1    9    0   25 o  233.863   2.7635  546.920   13.002  546.920   13.002  546.920   13.002  233.863   2.7635  233.863   2.7635 -0.000000 0.000000 
1 1 1    9    0   26 o   85.348   1.4382   72.842   2.4756   72.842   2.4756   72.842   2.4756   85.348   1.4382   85.348   1.4382 -0.000000 0.000000 
1 1 1    9    0   27 o   0.0000   14.282  -1.6141   2.0399  -1.6141   2.0399  -1.6141   2.0399   0.0000   14.282   0.0000   14.282 -0.000000 0.000000 
1 1 1    9    0   28 o  141.277   1.9699  199.593   5.6048  199.593   5.6048  199.593   5.6048  141.277   1.9699  141.277   1.9699 -0.000000 0.000000 
1 1 1    9    0   29 o   72.102   2.3380   51.988   3.4262   51.988   3.4262   51.988   3.4262   72.102   2.3380   72.102   2.3380 -0.000000 0.000000 
1 1 1    9    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   32 o  163.870   2.0926  268.533   6.9020  268.533   6.9020  268.533   6.9020  163.870   2.0926  163.870   2.0926 -0.000000 0.000000 
1 1 1    9    0   33 o   21.870   3.7531   4.7829   1.7824   4.7829   1.7824   4.7829   1.7824   21.870   3.7531   21.870   3.7531 -0.000000 0.000000 
1 1 1    9    0   34 o  380.989   4.1554  1451.52   31.836  1451.52   31.836  1451.52   31.836  380.989   4.1554  380.989   4.1554 -0.000000 0.000000 
1 1 1    9    0   35 o   52.336   2.1779   27.390   2.3271   27.390   2.3271   27.390   2.3271   52.336   2.1779   52.336   2.1779 -0.000000 0.000000 
1 1 1    9    0   36 f  165.311   2.0923  273.277   6.9614  273.277   6.9614  273.277   6.9614  165.311   2.0923  165.311   2.0923 -0.000000 0.000000 
1 1 1    9    0   37 o   32.929   2.8812   10.843   1.9805   10.843   1.9805   10.843   1.9805   32.929   2.8812   32.929   2.8812 -0.000000 0.000000 
1 1 1    9    0   38 o  118.276   1.8443  139.891   4.3967  139.891   4.3967  139.891   4.3967  118.276   1.8443  118.276   1.8443 -0.000000 0.000000 
1 1 1    9    0   39 o  191.418   2.5132  366.409   9.6846  366.409   9.6846  366.409   9.6846  191.418   2.5132  191.418   2.5132 -0.000000 0.000000 
1 1 1    9    0   40 o   51.120   3.1112   26.132   3.2777   26.132   3.2777   26.132   3.2777   51.120   3.1112   51.120   3.1112 -0.000000 0.000000 
1 1 1    9    0   41 o  332.575   3.8455  1106.06   25.726  1106.06   25.726  1106.06   25.726  332.575   3.8455  332.575   3.8455 -0.000000 0.000000 
1 1 1    9    0   42 o   74.454   2.4018   55.434   3.6342   55.434   3.6342   55.434   3.6342   74.454   2.4018   74.454   2.4018 -0.000000 0.000000 
1 1 1    9    0   43 f  114.692   6.2081  131.544   14.626  131.544   14.626  131.544   14.626  114.692   6.2081  114.692   6.2081 -0.000000 0.000000 
1 1 1    9    0   44 o   0.0000   17.407  -7.2090   3.0301  -7.2090   3.0301  -7.2090   3.0301   0.0000   17.407   0.0000   17.407 -0.000000 0.000000 
1 1 1    9    0   45 o  106.774   1.9347  114.006   4.1689  114.006   4.1689  114.006   4.1689  106.774   1.9347  106.774   1.9347 -0.000000 0.000000 
1 1 1    9    0   46 o  140.754   2.1955  198.117   6.2286  198.117   6.2286  198.117   6.2286  140.754   2.1955  140.754   2.1955 -0.000000 0.000000 
1 1 1    9    0   47 o   51.390   2.4559   26.410   2.5845   26.410   2.5845   26.410   2.5845   51.390   2.4559   51.390   2.4559 -0.000000 0.000000 
1 1 1    9    0   48 o   18.159   5.9094   3.2975   2.4954   3.2975   2.4954   3.2975   2.4954   18.159   5.9094   18.159   5.9094 -0.000000 0.000000 
1 1 1    9    0   49 o   41.735   3.2432   17.418   2.8123   17.418   2.8123   17.418   2.8123   41.735   3.2432   41.735   3.2432 -0.000000 0.000000 
1 1 1    9    0   50 o   94.760   2.1543   89.795   4.1293   89.795   4.1293   89.795   4.1293   94.760   2.1543   94.760   2.1543 -0.000000 0.000000 
1 1 1    9    0   51 o   29.720   4.8374   8.8329   3.1094   8.8329   3.1094   8.8329   3.1094   29.720   4.8374   29.720   4.8374 -0.000000 0.000000 
1 1 1    9    0   52 o   68.763   2.4060   47.284   3.3668   47.284   3.3668   47.284   3.3668   68.763   2.4060   68.763   2.4060 -0.000000 0.000000 
1 1 1    9    0   53 o   67.908   2.4634   46.116   3.4064   46.116   3.4064   46.116   3.4064   67.908   2.4634   67.908   2.4634 -0.000000 0.000000 
1 1 1    9    0   54 o   48.013   3.3385   23.053   3.3173   23.053   3.3173   23.053   3.3173   48.013   3.3385   48.013   3.3385 -0.000000 0.000000 
1 1 1    9    0   55 o   97.820   2.4100   95.687   4.7730   95.687   4.7730   95.687   4.7730   97.820   2.4100   97.820   2.4100 -0.000000 0.000000 
1 1 1    9    0   56 o   19.827   7.5878   3.9313   3.5847   3.9313   3.5847   3.9313   3.5847   19.827   7.5878   19.827   7.5878 -0.000000 0.000000 
1 1 1    9    0   57 o   83.595   2.7790   69.881   4.7234   69.881   4.7234   69.881   4.7234   83.595   2.7790   83.595   2.7790 -0.000000 0.000000 
1 1 1    9    0   58 o   50.584   3.5736   25.588   3.7431   25.588   3.7431   25.588   3.7431   50.584   3.5736   50.584   3.5736 -0.000000 0.000000 
1 1 1    9    0   59 o   58.424   3.6169   34.134   4.3571   34.134   4.3571   34.134   4.3571   58.424   3.6169   58.424   3.6169 -0.000000 0.000000 
1 1 1    9    0   60 o   36.576   4.4894   13.378   3.4856   13.378   3.4856   13.378   3.4856   36.576   4.4894   36.576   4.4894 -0.000000 0.000000 
1 1 1    9    0   61 o   29.603   5.2396   8.7636   3.3767   8.7636   3.3767   8.7636   3.3767   29.603   5.2396   29.603   5.2396 -0.000000 0.000000 
1 1 1    9    0   62 o   19.296   7.5905   3.7233   3.5055   3.7233   3.5055   3.7233   3.5055   19.296   7.5905   19.296   7.5905 -0.000000 0.000000 
1 1 1    9    1    0 o  142.679   1.6286  203.574   4.6739  203.574   4.6739  203.574   4.6739  142.679   1.6286  142.679   1.6286 -0.000000 0.000000 
1 1 1    9    1    1 o   90.890   0.9900   82.606   1.2822   82.170   2.5350   83.051   2.5944   90.648   1.3877   91.133   1.4125 -0.4848251 1.980081 
1 1 1    9    1    2 o  266.820   2.2202  711.926   8.4269  715.241   16.893  708.626   16.814  267.440   3.1399  266.200   3.1397 1.239563 4.440367 
1 1 1    9    1    3 o  151.527   1.4046  229.792   3.0213  225.032   6.2682  234.222   5.8325  150.011   2.0749  153.043   1.8938 -3.032288 2.809220 
1 1 1    9    1    4 o   63.082   0.7959   39.805   0.7152   43.165   1.4557   36.560   1.4061   65.700   1.0986   60.465   1.1518 5.235161 1.591740 
1 1 1    9    1    5 o  236.441   1.8181  559.024   6.1120  563.427   12.299  554.673   12.150  237.366   2.5767  235.515   2.5655 1.851135 3.636111 
1 1 1    9    1    6 o  106.711   0.9001  113.872   1.3665  114.036   2.7430  113.709   2.7232  106.788   1.2767  106.635   1.2693 0.1531143 1.800293 
1 1 1    9    1    7 o  169.408   1.2643  286.988   3.0449  287.754   6.1197  286.229   6.0603  169.633   1.7943  169.183   1.7817 0.4500732 2.528608 
1 1 1    9    1    8 f  130.950   1.2798  171.481   2.3864  171.648   4.7433  171.312   4.8027  131.015   1.7979  130.886   1.8220 0.1285553 2.559682 
1 1 1    9    1    9 o   45.810   0.6840   20.921   0.4464   19.498   0.8417   22.528   0.9506   44.156   0.9430   47.464   0.9911 -3.307285 1.368044 
1 1 1    9    1   10 o  208.509   1.5185  434.760   4.5006  434.547   8.9914  434.973   9.0112  208.458   2.1456  208.560   2.1493 -0.1021118 3.036925 
1 1 1    9    1   11 o  112.464   1.1979  126.780   1.9134  136.366   3.7827  116.967   3.8718  116.776   1.6086  108.151   1.7754 8.624481 2.395762 
1 1 1    9    1   12 o  105.618   0.8701  111.551   1.3071  111.561   2.6043  111.541   2.6241  105.622   1.2257  105.613   1.2351 0.9376526E-02 1.740101 
1 1 1    9    1   13 o  254.089   1.8410  645.608   6.6494  642.745   13.259  648.489   13.339  253.524   2.6017  254.654   2.6056 -1.130188 3.682097 
1 1 1    9    1   14 o   78.534   0.7264   61.677   0.8120   62.157   1.6240   61.197   1.6240   78.840   1.0233   78.228   1.0312 0.6115341 1.452745 
1 1 1    9    1   15 o   58.217   0.9351   32.485   0.7454   43.363   1.9211   25.588   1.2180   65.850   1.4429   50.584   1.1899 15.26591 1.870230 
1 1 1    9    1   16 o  201.617   1.4951  406.494   4.2852  406.642   8.5458  406.345   8.5953  201.654   2.1079  201.580   2.1208 0.7366943E-01 2.990176 
1 1 1    9    1   17 o  131.469   1.0500  172.837   1.9629  173.213   3.9709  172.470   3.8817  131.610   1.5000  131.328   1.4697 0.2824554 2.099990 
1 1 1    9    1   18 o   98.151   0.9971   96.404   1.3878   95.063   2.9212   97.618   2.6439   97.500   1.4867   98.802   1.3291 -1.301476 1.994176 
1 1 1    9    1   19 o  148.299   1.2800  219.911   2.7007  223.161   5.4463  216.714   5.3572  149.386   1.8119  147.212   1.8084 2.173477 2.559984 
1 1 1    9    1   20 f   46.954   1.0101   22.041   0.6801   22.251   1.4061   21.845   1.3170   47.171   1.4677   46.738   1.3883 0.4323311 2.020249 
1 1 1    9    1   21 o  271.915   2.1241  739.673   8.2087  718.241   16.527  760.821   16.309  268.000   3.0659  275.830   2.9407 -7.829742 4.248229 
1 1 1    9    1   22 o  167.310   1.3731  279.720   3.2559  284.041   6.8822  275.841   6.1791  168.535   2.0295  166.085   1.8499 2.450302 2.746135 
1 1 1    9    1   23 f   60.397   0.9835   36.250   0.8382   38.847   1.8914   34.183   1.5052   62.327   1.4992   58.466   1.2733 3.861153 1.967011 
1 1 1    9    1   24 o   84.294   1.0266   71.075   1.2304   70.594   2.5746   71.515   2.3568   84.020   1.5184   84.567   1.3821 -0.5462646 2.053274 
1 1 1    9    1   25 o  194.781   1.7558  379.691   4.8513  372.984   10.120  385.867   9.3182  193.128   2.6026  196.435   2.3577 -3.307037 3.511681 
1 1 1    9    1   26 o   47.661   1.0346   22.716   0.7080   22.855   1.4160   22.577   1.4160   47.807   1.4588   47.516   1.4674 0.2908707 2.069127 
1 1 1    9    1   27 o   39.147   1.1664   15.336   0.6585   14.269   1.3071   16.418   1.3269   37.775   1.6922   40.519   1.6056 -2.744549 2.332717 
1 1 1    9    1   28 f   82.504   1.2088   67.962   1.4084   69.267   3.1094   66.881   2.5746   83.227   1.8475   81.781   1.5592 1.446281 2.417530 
1 1 1    9    1   29 o  103.553   3.0211  105.882   4.1741  101.480   6.7039  113.145   11.061  100.737   3.2742  106.370   5.0781 -5.632370 6.042158 
1 1 1    9    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   31 o  165.951   2.6983  275.251   6.3957  270.930   12.338  279.901   13.279  164.600   3.7063  167.303   3.9226 -2.703079 5.396609 
1 1 1    9    1   32 o   69.487   1.9393   48.279   1.9431   47.403   3.8421   49.175   3.9313   68.850   2.7359   70.125   2.7491 -1.275429 3.878503 
1 1 1    9    1   33 o  247.431   2.0097  612.201   7.0725  607.681   14.052  616.781   14.240  246.512   2.8338  248.351   2.8505 -1.838959 4.019400 
1 1 1    9    1   34 o   84.467   1.3140   71.340   1.5864   70.931   3.1193   71.763   3.2282   84.220   1.8319   84.713   1.8844 -0.4923859 2.628101 
1 1 1    9    1   35 o  210.663   1.8096  443.787   5.4240  442.766   10.804  444.816   10.893  210.420   2.5517  210.907   2.5667 -0.4865112 3.619257 
1 1 1    9    1   36 o   51.274   1.4106   26.297   1.0418   25.984   2.1290   26.598   2.0399   50.974   2.0472   51.573   1.9411 -0.5986977 2.821188 
1 1 1    9    1   37 o  350.305   2.8445  1227.07   14.172  1238.59   28.588  1215.74   28.103  351.936   4.0384  348.674   4.0070 3.262115 5.688965 
1 1 1    9    1   38 o   72.564   1.3434   52.647   1.3948   52.928   2.8816   52.384   2.7034   72.752   1.9542   72.377   1.8441 0.3752747 2.686900 
1 1 1    9    1   39 o  104.282   1.2831  108.748   1.9087  109.204   3.8223  108.293   3.8124  104.501   1.8131  104.064   1.8159 0.4368134 2.566130 
1 1 1    9    1   40 o  261.853   2.1832  685.672   8.1323  685.553   16.289  685.791   16.240  261.831   3.0924  261.876   3.0826 -0.4537964E-01 4.366370 
1 1 1    9    1   41 o  118.285   1.3378  139.930   2.2548  140.882   4.4462  138.951   4.5749  118.693   1.8584  117.877   1.9248 0.8162308 2.675568 
1 1 1    9    1   42 o  153.876   2.7730  236.724   6.1040  238.658   12.596  234.905   11.843  154.486   4.0243  153.266   3.8161 1.219498 5.545968 
1 1 1    9    1   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   44 o   25.161   2.7559   6.3134   1.0540   5.8028   2.0003   6.8822   2.2280   24.089   3.8450   26.234   3.9492 -2.144873 5.511849 
1 1 1    9    1   45 o   69.888   1.4442   48.843   1.4482   49.106   2.9014   48.581   2.8915   70.076   2.0405   69.700   2.0443 0.3754807 2.888355 
1 1 1    9    1   46 o   35.881   2.3534   12.890   1.2467   13.309   2.4261   12.447   2.5647   36.481   3.1860   35.281   3.4646 1.200508 4.706819 
1 1 1    9    1   47 o   93.487   1.4498   87.383   1.9313   87.715   4.0600   87.082   3.6837   93.657   2.1430   93.318   1.9533 0.3389511 2.899601 
1 1 1    9    1   48 o   84.630   1.5015   71.620   1.8195   72.931   3.6639   70.327   3.6144   85.400   2.1189   83.861   2.1280 1.538651 3.002972 
1 1 1    9    1   49 o   59.583   1.8024   35.525   1.5487   34.728   3.1787   36.282   3.0202   58.930   2.6379   60.235   2.4569 -1.304642 3.604893 
1 1 1    9    1   50 o   30.342   3.1312   9.2115   1.4407   9.5360   2.8618   8.8825   2.9014   30.880   4.3301   29.803   4.5242 1.076990 6.262414 
1 1 1    9    1   51 o   74.067   1.7184   54.859   1.8294   54.750   3.6342   54.968   3.6837   73.994   2.4163   74.141   2.4440 -0.1470642 3.436788 
1 1 1    9    1   52 o   72.349   1.7496   52.344   1.8171   52.334   3.5055   52.354   3.7728   72.342   2.3836   72.356   2.5618 -0.1368713E-01 3.499140 
1 1 1    9    1   53 o   86.093   1.6750   74.087   2.0646   75.189   4.2778   73.060   3.9907   86.712   2.4326   85.475   2.3034 1.236458 3.350071 
1 1 1    9    1   54 o   71.127   1.8563   50.597   1.9012   52.106   3.8124   49.096   3.7926   72.185   2.5941   70.069   2.6560 2.116173 3.712674 
1 1 1    9    1   55 o   30.902   3.2609   9.4203   1.5130   7.8724   2.7034   11.388   3.4361   28.058   4.4626   33.746   4.7561 -5.687944 6.521867 
1 1 1    9    1   56 o   77.182   1.8304   59.627   2.0156   58.781   4.3274   60.365   3.7728   76.669   2.7720   77.695   2.3912 -1.026398 3.660834 
1 1 1    9    1   57 o   42.099   3.1226   17.768   1.9483   16.814   4.0402   18.656   3.7629   41.005   4.6615   43.193   4.1560 -2.187519 6.245132 
1 1 1    9    1   58 o   57.340   2.4940   32.881   2.0845   32.420   4.1689   33.341   4.1689   56.939   3.5502   57.742   3.5036 -0.8030319 4.987921 
1 1 1    9    1   59 o   19.724   5.7104   3.8881   1.9172   4.2085   3.9412   3.5847   3.7332   20.515   8.0330   18.933   8.1183 1.581457 11.42086 
1 1 1    9    1   60 o   46.660   2.9322   21.798   2.0176   23.380   4.0402   20.221   4.0303   48.352   4.0114   44.967   4.2778 3.384987 5.864443 
1 1 1    9    1   61 o   23.840   5.5170   5.6841   2.1633   5.3374   4.2679   6.0405   4.3868   23.103   7.8897   24.577   7.7139 -1.474554 11.03406 
1 1 1    9    1   62 o   37.727   3.9219   14.227   2.2439   15.359   4.6046   13.150   4.3769   39.190   5.4902   36.263   5.6021 2.926617 7.843810 
1 1 1    9    2    0 o   28.669   0.6827   8.2190   0.3961   8.2190   0.3961   8.2190   0.3961   28.669   0.6827   28.669   0.6827 -0.000000 0.000000 
1 1 1    9    2    1 o  244.797   1.5966  599.205   5.5520  604.562   11.239  593.976   10.972  245.878   2.2750  243.716   2.2407 2.162125 3.193141 
1 1 1    9    2    2 o   44.144   0.4528   19.490   0.2847   19.221   0.5743   19.755   0.5644   43.841   0.6502   44.447   0.6305 -0.6056633 0.9056879 
1 1 1    9    2    3 o  178.544   1.4642  319.054   3.7099  311.272   7.6546  326.373   7.1990  176.429   2.1561  180.658   1.9816 -4.228989 2.928405 
1 1 1    9    2    4 o  130.747   1.2769  170.313   2.3682  184.274   5.0799  158.122   4.4363  135.747   1.8584  125.746   1.7518 10.00108 2.553875 
1 1 1    9    2    5 o  204.301   1.5723  417.390   4.5674  417.693   9.1696  417.089   9.1003  204.376   2.2311  204.228   2.2160 0.1478424 3.144600 
1 1 1    9    2    6 o  230.355   1.7491  530.638   5.7285  533.651   11.467  527.630   11.447  231.009   2.4687  229.702   2.4784 1.306824 3.498150 
1 1 1    9    2    7 o   96.006   0.8930   92.088   1.2187   89.498   2.3469   94.885   2.5350   94.603   1.2323   97.409   1.2926 -2.805504 1.785950 
1 1 1    9    2    8 f  212.193   1.5209  450.254   4.5872  448.173   9.1399  452.352   9.2092  211.701   2.1478  212.686   2.1541 -0.9846802 3.041885 
1 1 1    9    2    9 o   65.722   0.7137   43.194   0.6684   43.194   1.3368   43.194   1.3368   65.722   1.0093   65.722   1.0093 0.000000 1.427330 
1 1 1    9    2   10 o  118.218   1.0913  139.557   1.8339  147.011   3.8223  132.682   3.5253  121.248   1.5661  115.188   1.5202 6.060318 2.182597 
1 1 1    9    2   11 o  153.773   1.1606  236.460   2.5375  238.004   5.0898  234.925   5.0601  154.274   1.6409  153.273   1.6419 1.001373 2.321281 
1 1 1    9    2   12 o  170.860   1.3040  292.052   3.1661  300.439   6.2880  283.545   6.3771  173.332   1.8045  168.388   1.8831 4.943680 2.608073 
1 1 1    9    2   13 o  124.115   0.9790  154.044   1.7280  153.081   3.4460  155.012   3.4658  123.726   1.3849  124.504   1.3842 -0.7778931 1.957996 
1 1 1    9    2   14 o  107.153   0.8739  114.821   1.3319  115.581   2.6538  114.056   2.6736  107.508   1.2272  106.797   1.2445 0.7115784 1.747824 
1 1 1    9    2   15 o   90.275   1.1555   81.523   1.4739   64.999   2.8024   99.856   3.1094   80.622   1.7196   99.928   1.5439 -19.30570 2.310990 
1 1 1    9    2   16 o   94.919   0.9941   90.098   1.3442   90.478   2.6836   89.716   2.6935   95.120   1.4003   94.718   1.4113 0.4016495 1.988126 
1 1 1    9    2   17 o   43.157   0.7840   18.502   0.4811   16.834   0.8813   20.508   1.0596   41.029   1.0603   45.286   1.1551 -4.256260 1.567981 
1 1 1    9    2   18 o   52.231   0.8386   27.282   0.6261   27.232   1.2774   27.331   1.2279   52.184   1.2099   52.279   1.1615 -0.9479141E-01 1.677182 
1 1 1    9    2   19 o  198.162   1.7776  392.655   5.0122  390.442   9.8925  394.928   10.160  197.596   2.4876  198.728   2.5400 -1.131851 3.555208 
1 1 1    9    2   20 o  130.360   1.2829  169.937   2.3815  168.579   4.7532  171.302   4.7730  129.838   1.8177  130.882   1.8109 -1.044479 2.565775 
1 1 1    9    2   21 o  105.127   1.0171  110.516   1.5225  110.620   3.0400  110.412   3.0499  105.176   1.4354  105.077   1.4414 0.9889984E-01 2.034225 
1 1 1    9    2   22 o   18.764   1.8743   3.5695   0.5231   4.0600   0.9902   3.0202   1.1091   20.149   2.3233   17.379   2.9419 2.770588 3.748642 
1 1 1    9    2   23 o  123.112   1.1816  151.788   2.0658  145.377   4.2382  157.884   4.0303  120.573   1.7449  125.652   1.5936 -5.079414 2.363141 
1 1 1    9    2   24 o   58.440   0.9627   34.160   0.8042   33.846   1.6438   34.460   1.5745   58.178   1.3960   58.703   1.3261 -0.5252800 1.925431 
1 1 1    9    2   25 o  124.745   1.3443  155.752   2.3847  151.517   4.9017  159.765   4.6442  123.092   1.9752  126.398   1.8240 -3.306221 2.688566 
1 1 1    9    2   26 o   56.097   1.1817   31.489   0.9504   30.579   1.9310   32.371   1.8716   55.298   1.7192   56.895   1.6216 -1.597538 2.363355 
1 1 1    9    2   27 o   12.089   2.7041   1.5634   0.5025   2.3172   1.0001   0.8021   1.0100   15.222   2.9912   8.9560   4.5056 6.266254 5.408139 
1 1 1    9    2   28 o   0.0000   5.9499  -8.4461   0.3464  -8.6151   0.6040  -8.2190   0.8120   0.0000   7.7720   0.0000   9.0111 0.000000 11.89976 
1 1 1    9    2   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   31 o   10.878   8.7751   2.5490   1.0759   4.7333   1.6933  -1.2576   2.9509   21.756   3.5946   0.0000   17.178 21.75626 17.55029 
1 1 1    9    2   32 o   74.919   1.2748   55.915   1.3562   53.275   2.4954   59.058   2.9707   72.990   1.6899   76.849   1.9091 -3.859482 2.549577 
1 1 1    9    2   33 o  103.443   1.2803  106.952   1.8710  107.649   4.0798  106.362   3.4559  103.754   1.9478  103.132   1.6621 0.6222305 2.560571 
1 1 1    9    2   34 o  230.953   1.9192  533.381   6.3052  536.631   12.675  530.165   12.546  231.653   2.7198  230.253   2.7085 1.399918 3.838439 
1 1 1    9    2   35 o  176.579   1.5910  311.809   3.9978  310.985   8.0606  312.619   7.9318  176.348   2.2708  176.810   2.2290 -0.4626465 3.181961 
1 1 1    9    2   36 o  272.078   2.2605  740.278   8.7487  737.581   17.557  742.958   17.438  271.584   3.2133  272.573   3.1803 -0.9881287 4.520995 
1 1 1    9    2   37 o   57.913   1.4983   33.105   1.2226   37.193   2.8717   30.074   2.1290   60.986   2.3106   54.839   1.9079 6.147015 2.996523 
1 1 1    9    2   38 o   59.871   1.3535   35.864   1.1633   34.886   2.3568   36.817   2.2974   59.065   1.9625   60.677   1.8645 -1.612614 2.706940 
1 1 1    9    2   39 o  113.823   1.2788  129.566   2.0743  130.177   4.0996  128.939   4.1986  114.095   1.7826  113.551   1.8340 0.5437393 2.557585 
1 1 1    9    2   40 f  160.379   1.5686  257.215   3.5817  257.225   7.2486  257.205   7.0802  160.382   2.2441  160.376   2.1924 0.6179810E-02 3.137271 
1 1 1    9    2   41 f   44.814   1.9783   20.091   1.2922   20.656   2.5647   19.518   2.6043   45.449   2.7390   44.179   2.8552 1.270557 3.956561 
1 1 1    9    2   42 o  167.687   3.6356  278.807   7.5207  273.742   11.358  288.734   22.261  165.452   3.3976  169.922   6.4286 -4.470322 7.271233 
1 1 1    9    2   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   44 o   67.847   1.4783   46.067   1.4364   45.185   2.9806   46.888   2.7727   67.220   2.1817   68.475   1.9955 -1.255188 2.956655 
1 1 1    9    2   45 o   43.114   1.8235   18.604   1.1430   19.082   2.2280   18.102   2.3469   43.683   2.4799   42.546   2.6740 1.136902 3.646918 
1 1 1    9    2   46 o   32.008   2.6535   10.285   1.2650   11.705   2.5449   8.8825   2.5152   34.212   3.5365   29.803   3.9570 4.408598 5.307055 
1 1 1    9    2   47 o   52.875   1.7879   27.879   1.3622   29.331   2.9311   26.618   2.5449   54.158   2.6416   51.592   2.4101 2.565723 3.575863 
1 1 1    9    2   48 o   99.046   1.5082   98.147   2.1334   96.014   4.3373  100.212   4.1986   97.987   2.1887  100.106   2.0756 -2.119522 3.016384 
1 1 1    9    2   49 o  102.014   1.5117  104.058   2.2017  103.648   4.2877  104.490   4.5254  101.808   2.0845  102.220   2.1901 -0.4125366 3.023485 
1 1 1    9    2   50 o   47.338   2.1362   22.405   1.4744   22.548   3.0301   22.271   2.8717   47.485   3.0901   47.192   2.9504 0.2928581 4.272405 
1 1 1    9    2   51 o   67.462   1.8806   45.498   1.8289   43.640   3.5946   47.423   3.7233   66.061   2.6668   68.864   2.6523 -2.803581 3.761209 
1 1 1    9    2   52 o  133.648   1.6363  178.605   3.1183  177.768   6.1296  179.471   6.3474  133.330   2.2792  133.967   2.3484 -0.6372070 3.272594 
1 1 1    9    2   53 o   16.999   5.0012   2.9432   1.4309   2.1389   2.8519   3.7530   2.8717   14.625   7.7151   19.373   6.3658 -4.747645 10.00231 
1 1 1    9    2   54 o   56.465   2.2884   31.892   1.8790   30.876   3.7629   32.906   3.7530   55.566   3.2887   57.363   3.1829 -1.797577 4.576737 
1 1 1    9    2   55 o   29.883   3.9519   9.0040   1.8097   7.3575   3.6144   10.655   3.6243   27.125   5.9991   32.642   5.1459 -5.517292 7.903803 
1 1 1    9    2   56 o   47.611   2.6874   22.697   1.8786   23.766   3.7035   21.597   3.8124   48.750   3.6610   46.473   3.9352 2.277420 5.374797 
1 1 1    9    2   57 o   94.268   1.9078   88.867   2.5795   87.032   5.1393   90.716   5.1790   93.291   2.7150   95.245   2.6810 -1.953842 3.815615 
1 1 1    9    2   58 o   41.578   3.2465   17.423   1.9857   18.815   3.7134   15.824   4.2679   43.376   4.0879   39.779   5.0446 3.596317 6.492999 
1 1 1    9    2   59 o   41.360   3.2083   17.062   1.9745   18.300   4.1788   15.953   3.7431   42.778   4.6334   39.941   4.4391 2.837158 6.416689 
1 1 1    9    2   60 o   38.164   3.9701   14.568   2.2997   14.299   4.6343   14.834   4.5650   37.814   5.6984   38.515   5.5294 -0.7005615 7.940164 
1 1 1    9    2   61 o   32.648   4.3625   10.642   2.1993   9.4568   4.2184   11.932   4.5947   30.752   6.2281   34.543   6.1102 -3.791395 8.724941 
1 1 1    9    3    0 o  151.462   2.0972  229.409   6.3970  229.409   6.3970  229.409   6.3970  151.462   2.0972  151.462   2.0972 -0.000000 0.000000 
1 1 1    9    3    1 o   96.181   1.0386   92.486   1.4230   93.924   2.9014   91.102   2.7925   96.915   1.4855   95.447   1.4518 1.467117 2.077120 
1 1 1    9    3    2 o  141.725   1.3995  200.839   2.8242  202.870   5.7236  198.860   5.5751  142.433   1.9953  141.018   1.9631 1.414871 2.799040 
1 1 1    9    3    3 o  145.188   1.1521  210.725   2.3779  206.574   4.6541  215.060   4.8621  143.727   1.6101  146.649   1.6485 -2.922531 2.304287 
1 1 1    9    3    4 o  185.710   1.4502  344.878   3.8297  342.366   7.6348  347.406   7.6843  185.031   2.0517  186.388   2.0501 -1.357040 2.900416 
1 1 1    9    3    5 o   68.121   0.9265   46.773   0.8912   54.493   1.7725   38.966   1.7923   73.819   1.1910   62.423   1.4195 11.39661 1.852950 
1 1 1    9    3    6 o  150.128   1.3452  225.385   2.8742  226.993   5.7632  223.784   5.7335  150.663   1.9006  149.594   1.9042 1.068542 2.690440 
1 1 1    9    3    7 o  105.901   1.1597  112.150   1.7502  112.006   3.5055  112.293   3.4955  105.833   1.6434  105.968   1.6367 -0.1355896 2.319358 
1 1 1    9    3    8 o  256.864   2.1658  659.706   7.9128  652.964   15.596  666.650   16.062  255.532   3.0337  258.196   3.0919 -2.663910 4.331638 
1 1 1    9    3    9 o   37.876   0.6983   14.351   0.3788   13.962   0.7625   14.735   0.7526   37.366   1.0067   38.386   0.9681 -1.019623 1.396663 
1 1 1    9    3   10 o  161.161   1.4173  259.712   3.2502  257.037   6.4465  262.434   6.5554  160.324   1.9980  161.998   2.0108 -1.674362 2.834677 
1 1 1    9    3   11 o  102.272   0.8728  104.588   1.2699  103.440   2.5152  105.758   2.5647  101.706   1.2291  102.839   1.2395 -1.132843 1.745567 
1 1 1    9    3   12 o  190.264   1.7299  361.978   4.6518  362.349   9.9915  361.656   8.7042  190.355   2.6066  190.173   2.2749 0.1821594 3.459704 
1 1 1    9    3   13 o  107.851   1.3069  116.308   2.0094  115.799   3.9412  116.839   4.0996  107.610   1.8159  108.092   1.8800 -0.4820328 2.613791 
1 1 1    9    3   14 o  141.465   1.2824  200.105   2.5815  198.593   5.0898  201.663   5.2384  140.923   1.7945  142.008   1.8326 -1.084976 2.564845 
1 1 1    9    3   15 o   10.062   1.9664   1.0418   0.3094   1.4061   0.6239   0.6833   0.6139   11.858   2.3897   8.2660   3.1235 3.592093 3.932835 
1 1 1    9    3   16 f   86.049   0.9407   74.045   1.1536   73.862   2.3073   74.228   2.3073   85.943   1.3320   86.156   1.3288 -0.2128906 1.881438 
1 1 1    9    3   17 o  210.021   1.9124  441.567   5.7072  423.288   11.606  459.254   11.229  205.740   2.8014  214.302   2.6042 -8.562363 3.824840 
1 1 1    9    3   18 o   20.442   1.1716   4.1802   0.3498   4.1986   0.6536   4.1590   0.7526   20.491   1.5371   20.394   1.7685 0.9688377E-01 2.343122 
1 1 1    9    3   19 o   55.955   0.9244   31.276   0.7392   32.559   1.5349   30.083   1.4259   57.061   1.3295   54.848   1.2848 2.212154 1.848866 
1 1 1    9    3   20 o  108.990   1.1570  119.013   1.7912  112.848   3.6738  124.879   3.4955  106.230   1.7153  111.749   1.5532 -5.519531 2.314048 
1 1 1    9    3   21 o  169.638   1.6535  288.029   3.9881  268.207   7.9417  308.024   8.0110  163.770   2.4070  175.506   2.2676 -11.73602 3.306901 
1 1 1    9    3   22 o  166.497   1.3704  277.182   3.2451  273.227   6.4168  281.228   6.5653  165.296   1.9297  167.699   1.9462 -2.402786 2.740702 
1 1 1    9    3   23 o   77.669   1.0052   60.325   1.1135   60.345   2.2776   60.306   2.1785   77.682   1.4524   77.657   1.3902 0.2549744E-01 2.010494 
1 1 1    9    3   24 o  148.016   1.2672  219.070   2.6685  216.377   5.2879  221.814   5.3869  147.098   1.7866  148.934   1.7976 -1.836441 2.534420 
1 1 1    9    3   25 o   23.670   1.7458   5.6097   0.6139   5.2186   1.2279   6.0009   1.2279   22.844   2.5457   24.497   2.3897 -1.652464 3.491601 
1 1 1    9    3   26 o   18.749   1.9592   3.5343   0.5545   3.9907   1.0992   3.0697   1.1190   19.977   2.5840   17.521   2.9457 2.455969 3.918423 
1 1 1    9    3   27 o  126.602   1.3013  160.280   2.3468  160.251   4.6739  160.310   4.7135  126.590   1.8328  126.614   1.8479 -0.2346039E-01 2.602688 
1 1 1    9    3   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   30 o   0.0000   6.7492  -5.3704   0.4536  -5.3473   0.8516  -5.3968   0.9704   0.0000   9.2283   0.0000   9.8511 0.000000 13.49831 
1 1 1    9    3   31 o   53.240   1.0765   28.349   0.8218   28.063   1.6636   28.628   1.6240   52.975   1.5476   53.505   1.4967 -0.5300865 2.152913 
1 1 1    9    3   32 o  259.395   1.9581  672.843   7.2209  670.848   14.329  674.869   14.557  259.007   2.7515  259.782   2.7867 -0.7749634 3.916187 
1 1 1    9    3   33 o   64.848   1.3821   37.571   1.1158   28.063   1.6141   58.860   3.6144   52.975   1.5022   76.720   2.3205 -23.74529 2.764240 
1 1 1    9    3   34 o  219.308   1.8508  480.767   5.7660  487.010   11.952  474.949   11.140  220.683   2.6916  217.933   2.5411 2.749832 3.701572 
1 1 1    9    3   35 o  174.993   1.4187  306.247   3.5290  305.133   7.1891  307.321   6.9317  174.680   2.0458  175.306   1.9660 -0.6252899 2.837348 
1 1 1    9    3   36 o  128.656   1.6341  165.605   2.9974  161.488   6.0801  169.608   5.9117  127.078   2.3702  130.234   2.2502 -3.155685 3.268202 
1 1 1    9    3   37 o   60.775   1.4140   36.936   1.2353   36.926   2.4657   36.946   2.4756   60.767   1.9960   60.783   2.0034 -0.1629257E-01 2.828038 
1 1 1    9    3   38 o   65.108   1.2131   42.391   1.1312   40.501   2.2379   44.323   2.2875   63.640   1.7346   66.576   1.6963 -2.935379 2.426208 
1 1 1    9    3   39 o   43.988   1.7159   19.349   1.0962   19.379   2.2379   19.320   2.1488   44.022   2.4724   43.954   2.3800 0.6753540E-01 3.431788 
1 1 1    9    3   40 o   15.936   4.1551   2.5390   1.1089   2.4657   2.1884   2.6142   2.2478   15.703   5.8709   16.169   5.8815 -0.4660530 8.310220 
1 1 1    9    3   41 o  121.606   1.5350  147.748   2.6448  149.814   5.7038  145.961   4.9314  122.398   2.3082  120.814   2.0239 1.583809 3.069909 
1 1 1    9    3   42 f  148.262   4.6228  214.024   7.8560  205.208   11.170  234.925   26.479  143.251   3.8471  153.273   8.4073 -10.02184 9.245695 
1 1 1    9    3   43 o  107.724   1.4504  116.035   2.2303  112.907   4.4165  119.225   4.5056  106.258   2.0583  109.190   2.0441 -2.932373 2.900786 
1 1 1    9    3   44 o   21.316   3.7476   4.5443   1.2699   4.7036   2.5548   4.3868   2.5251   21.688   5.2537   20.945   5.3458 0.7432766 7.495260 
1 1 1    9    3   45 o  168.038   1.8043  282.361   4.3189  281.981   8.5062  282.753   8.7735  167.923   2.5139  168.153   2.5889 -0.2298126 3.608622 
1 1 1    9    3   46 o   87.366   1.5124   76.329   1.8913   78.021   3.8025   74.654   3.7629   88.330   2.1269   86.403   2.1508 1.926842 3.024791 
1 1 1    9    3   47 o   74.897   1.6341   56.124   1.7523   55.434   3.6540   56.761   3.3668   74.454   2.4147   75.340   2.2022 -0.8858414 3.268129 
1 1 1    9    3   48 o  103.347   1.5278  106.776   2.2519  105.995   4.3373  107.619   4.6838  102.954   2.0853  103.740   2.2335 -0.7856979 3.055604 
1 1 1    9    3   49 o   56.110   1.9905   31.464   1.6181   29.866   3.1589   33.143   3.3173   54.649   2.8175   57.570   2.8124 -2.920784 3.980932 
1 1 1    9    3   50 o  111.014   1.5953  123.240   2.5301  122.919   5.0601  123.562   5.0601  110.869   2.2590  111.159   2.2532 -0.2899017 3.190661 
1 1 1    9    3   51 o   40.102   2.4962   16.080   1.4777   16.171   2.9905   15.992   2.9212   40.213   3.5607   39.990   3.4993 0.2222404 4.992376 
1 1 1    9    3   52 o   16.573   5.5856   2.7514   1.6175   2.8618   3.1391   2.6340   3.3371   16.917   7.5798   16.230   8.2062 0.6871147 11.17119 
1 1 1    9    3   53 o   72.861   1.9755   53.080   2.0743   51.671   4.0996   54.523   4.1986   71.882   2.7972   73.839   2.7904 -1.957085 3.950982 
1 1 1    9    3   54 o   74.495   1.9239   55.455   2.0556   54.740   3.8916   56.256   4.3571   73.987   2.5848   75.004   2.8504 -1.016891 3.847857 
1 1 1    9    3   55 o   53.632   2.3898   28.687   1.8584   27.588   3.4559   29.965   4.0204   52.524   3.1928   54.740   3.5567 -2.215626 4.779551 
1 1 1    9    3   56 o   39.561   3.2026   15.652   1.8931   15.567   3.8619   15.735   3.7134   39.455   4.6233   39.667   4.4330 -0.2127609 6.405165 
1 1 1    9    3   57 o   52.524   2.8630   27.583   2.2077   26.321   4.3472   28.885   4.4858   51.304   4.0749   53.745   4.0227 -2.441463 5.725943 
1 1 1    9    3   58 o  123.943   1.9170  153.667   3.3904  155.022   6.5653  152.220   7.0109  124.508   2.6092  123.377   2.8093 1.130516 3.834013 
1 1 1    9    3   59 o  109.302   2.0179  119.428   3.1544  118.284   6.0801  120.661   6.5554  108.759   2.7602  109.846   2.9444 -1.087158 4.035892 
1 1 1    9    3   60 o   75.317   2.0814   56.553   2.2473   54.008   4.1788   59.513   4.8621   73.490   2.7902   77.145   3.0894 -3.655014 4.162856 
1 1 1    9    3   61 o   72.740   2.2665   52.925   2.3814   50.146   4.7234   55.751   4.8027   70.814   3.2601   74.666   3.1497 -3.852600 4.533041 
1 1 1    9    4    0 o  234.271   3.0823  548.831   14.537  548.831   14.537  548.831   14.537  234.271   3.0823  234.271   3.0823 -0.000000 0.000000 
1 1 1    9    4    1 o   36.908   0.8082   13.619   0.4282   14.329   0.8714   12.933   0.8417   37.853   1.1340   35.962   1.1518 1.891533 1.616408 
1 1 1    9    4    2 o  143.395   1.4376  205.619   2.9360  206.455   5.9018  204.792   5.8424  143.686   2.0393  143.105   2.0269 0.5800781 2.875255 
1 1 1    9    4    3 f  127.666   1.3420  162.983   2.4409  163.944   4.9116  162.033   4.8522  128.041   1.9038  127.292   1.8919 0.7484894 2.683971 
1 1 1    9    4    4 o  212.985   2.0271  453.583   6.1458  457.511   12.457  449.757   12.130  213.895   2.8924  212.075   2.8409 1.820221 4.054257 
1 1 1    9    4    5 o   77.908   0.7212   60.683   0.7990   61.187   1.6438   60.207   1.5547   78.222   1.0438   77.593   0.9954 0.6291656 1.442332 
1 1 1    9    4    6 o   76.772   0.7316   58.941   0.7996   58.771   1.6141   59.107   1.5844   76.662   1.0456   76.881   1.0236 -0.2192764 1.463225 
1 1 1    9    4    7 o   57.728   0.7846   33.340   0.6457   32.836   1.3269   33.817   1.2576   57.303   1.1463   58.152   1.0714 -0.8491058 1.569102 
1 1 1    9    4    8 o   45.428   0.6336   20.638   0.4107   20.587   0.8417   20.686   0.8021   45.373   0.9182   45.482   0.8734 -0.1089897 1.267273 
1 1 1    9    4    9 o  139.829   1.4145  195.514   2.8170  194.562   5.5850  196.484   5.6840  139.486   1.9878  140.173   2.0130 -0.6869354 2.829089 
1 1 1    9    4   10 o   23.645   1.1969   5.6014   0.4134   6.1593   0.8318   5.0502   0.8219   24.818   1.6228   22.473   1.7598 2.345221 2.393762 
1 1 1    9    4   11 o   91.534   1.1290   83.903   1.4672   81.596   3.0796   86.002   2.8024   90.330   1.6889   92.737   1.4988 -2.407074 2.258032 
1 1 1    9    4   12 o  116.203   1.1083  135.196   1.7952  133.633   4.0600  136.435   3.2183  115.600   1.7429  116.805   1.3696 -1.205818 2.216650 
1 1 1    9    4   13 o   82.042   0.7968   67.308   0.9308   68.079   1.8716   66.544   1.8518   82.510   1.1264   81.575   1.1272 0.9354172 1.593581 
1 1 1    9    4   14 o  145.979   1.4350  213.101   2.9831  214.229   5.9612  211.971   5.9711  146.365   2.0225  145.592   2.0364 0.7733154 2.870059 
1 1 1    9    4   15 o   59.715   0.9321   35.845   0.7897   30.480   1.5745   41.244   1.5844   55.208   1.4080   64.221   1.2219 -9.012783 1.864274 
1 1 1    9    4   16 o   69.948   0.8221   48.835   0.8155   47.462   1.5250   50.413   1.7527   68.893   1.0980   71.002   1.2237 -2.109383 1.644130 
1 1 1    9    4   17 o   77.812   0.9368   60.503   1.0386   58.900   2.0102   62.217   2.1488   76.746   1.2986   78.878   1.3506 -2.131622 1.873634 
1 1 1    9    4   18 o  131.202   1.2498  172.099   2.3331  170.321   4.5551  173.965   4.7829  130.507   1.7336  131.896   1.8008 -1.388748 2.499696 
1 1 1    9    4   19 o   29.651   1.1268   8.7870   0.4848   9.0013   1.0001   8.5854   0.9407   30.002   1.6229   29.301   1.5636 0.7013168 2.253563 
1 1 1    9    4   20 o  108.531   1.3774  117.402   2.1153  112.779   3.8916  122.909   4.6343  106.197   1.8167  110.864   2.0708 -4.666946 2.754730 
1 1 1    9    4   21 o  107.032   1.2345  114.535   1.8835  112.085   3.7134  117.056   3.8223  105.870   1.7395  108.193   1.7523 -2.322212 2.469033 
1 1 1    9    4   22 o   97.756   1.2192   95.463   1.6985   91.904   3.2777   99.291   3.5253   95.867   1.6945   99.645   1.7535 -3.778389 2.438467 
1 1 1    9    4   23 o  153.108   1.4074  234.409   3.0671  232.261   6.0900  236.588   6.1791  152.401   1.9851  153.814   1.9957 -1.413177 2.814832 
1 1 1    9    4   24 o   59.769   1.1478   35.718   0.9814   35.847   2.0399   35.599   1.8914   59.872   1.6800   59.665   1.5645 0.2070961 2.295622 
1 1 1    9    4   25 o  116.386   1.2075  135.636   1.9949  131.553   4.1491  139.416   3.8421  114.697   1.7947  118.075   1.6159 -3.377785 2.414986 
1 1 1    9    4   26 o   43.945   1.5697   19.351   0.9969   20.310   1.9409   18.339   2.0498   45.066   2.1042   42.824   2.3299 2.242081 3.139442 
1 1 1    9    4   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   29 o   54.850   1.1413   30.020   0.8962   28.430   1.7032   31.787   1.8914   53.320   1.5739   56.380   1.6531 -3.060104 2.282554 
1 1 1    9    4   30 o  104.206   1.3912  108.588   2.0696  109.006   4.1590  108.174   4.1194  104.406   1.9731  104.007   1.9619 0.3991165 2.782448 
1 1 1    9    4   31 o  153.852   1.4873  236.716   3.2578  234.826   6.5455  238.589   6.4861  153.240   2.1210  154.463   2.0855 -1.222900 2.974546 
1 1 1    9    4   32 o   98.737   1.1657   97.490   1.6412   97.568   3.2579   97.410   3.3074   98.777   1.6356   98.696   1.6616 0.8023071E-01 2.331498 
1 1 1    9    4   33 o  145.003   1.4207  210.250   2.9334  211.882   5.9117  208.644   5.8226  145.562   2.0167  144.445   2.0016 1.116562 2.841414 
1 1 1    9    4   34 o  153.713   1.8139  235.717   3.9119  241.599   8.8032  231.013   7.0406  155.434   2.8065  151.991   2.2987 3.443329 3.627745 
1 1 1    9    4   35 f  197.842   1.6371  391.421   4.6071  388.481   9.2092  394.363   9.2191  197.099   2.3225  198.586   2.3078 -1.486542 3.274131 
1 1 1    9    4   36 o   96.293   1.0842   92.688   1.4860   93.805   3.0796   91.647   2.8717   96.853   1.5770   95.732   1.4883 1.120918 2.168405 
1 1 1    9    4   37 o   58.483   1.1339   34.203   0.9505   34.203   1.9211   34.203   1.8815   58.483   1.6200   58.483   1.5870 0.000000 2.267798 
1 1 1    9    4   38 o   24.827   1.8180   6.1667   0.6704   6.2583   1.3071   6.0702   1.3764   25.017   2.4887   24.638   2.6508 0.3789120 3.635951 
1 1 1    9    4   39 o   63.576   1.1203   40.400   1.0193   41.511   2.0894   39.342   1.9904   64.429   1.6016   62.723   1.5671 1.705536 2.240697 
1 1 1    9    4   40 o  159.424   1.7534  254.197   3.9830  250.858   8.0308  257.482   7.9021  158.385   2.5153  160.463   2.4437 -2.077698 3.506871 
1 1 1    9    4   41 f  166.878   4.7691  246.499   8.3679  210.486   11.120  355.982   33.807  145.081   3.7831  188.675   8.7559 -43.59354 9.538195 
1 1 1    9    4   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   43 f   84.103   1.4743   70.739   1.7750   69.554   3.5550   71.921   3.5451   83.399   2.1047   84.806   2.0650 -1.407005 2.948546 
1 1 1    9    4   44 o   73.803   1.6392   54.425   1.7365   57.236   3.5748   51.770   3.3767   75.654   2.3268   71.951   2.3095 3.703201 3.278349 
1 1 1    9    4   45 f   0.0000   14.802  -1.0866   2.1458  -1.2477   3.7530  -0.8714   5.0106   0.0000   19.373   0.0000   22.384 0.000000 29.60343 
1 1 1    9    4   46 o   28.710   3.0775   8.3415   1.3266   9.8925   2.6142   6.7435   2.6935   31.452   3.9125   25.968   4.7514 5.484028 6.154937 
1 1 1    9    4   47 o   78.219   1.6080   61.183   1.7973   61.207   3.4163   61.157   3.7926   78.235   2.1537   78.203   2.3884 0.3164673E-01 3.216047 
1 1 1    9    4   48 o   70.211   1.7084   49.293   1.7254   50.096   3.4757   48.502   3.4262   70.779   2.4142   69.643   2.4179 1.135353 3.416781 
1 1 1    9    4   49 o   44.182   2.2782   19.516   1.4750   19.894   3.0004   19.151   2.9014   44.603   3.2454   43.762   3.1981 0.8404694 4.556401 
1 1 1    9    4   50 o   43.083   2.2111   18.547   1.3951   17.676   2.7133   19.468   2.8717   42.043   3.1116   44.123   3.1423 -2.080112 4.422279 
1 1 1    9    4   51 o   34.910   2.9964   12.327   1.5466   13.992   2.9608   10.506   3.2381   37.406   3.7679   32.414   4.6600 4.992359 5.992699 
1 1 1    9    4   52 o   91.885   1.7768   84.455   2.3394   86.676   4.6541   82.210   4.7036   93.100   2.4669   90.670   2.5578 2.430206 3.553521 
1 1 1    9    4   53 o   68.137   1.8922   46.426   1.8591   46.720   3.7332   46.135   3.7035   68.352   2.6784   67.923   2.6736 0.4287186 3.784460 
1 1 1    9    4   54 o   23.488   4.8093   5.5920   1.7938   3.8124   3.4361   7.5357   3.7530   19.525   7.3977   27.451   6.1474 -7.925850 9.618587 
1 1 1    9    4   55 o   64.515   1.9803   41.645   1.8429   40.907   3.7926   42.343   3.5847   63.958   2.8992   65.071   2.6985 -1.112808 3.960693 
1 1 1    9    4   56 o   20.736   5.7738   4.3452   2.0096   5.0799   3.9511   3.5847   4.0897   22.539   7.5129   18.933   8.7694 3.605482 11.54757 
1 1 1    9    4   57 o   62.270   2.2419   38.721   2.0215   36.966   3.8817   40.630   4.2184   60.799   3.1126   63.741   3.2273 -2.941921 4.483718 
1 1 1    9    4   58 o   76.235   2.2786   58.121   2.5067   57.919   5.1195   58.315   4.9116   76.105   3.2923   76.364   3.1509 -0.2597885 4.557101 
1 1 1    9    4   59 o   49.834   3.2779   24.842   2.4145   25.083   4.7036   24.588   4.9611   50.083   4.4942   49.586   4.7728 0.4967651 6.555758 
1 1 1    9    4   60 o   46.305   3.4175   21.499   2.3423   22.469   4.4858   20.439   4.9017   47.401   4.5166   45.209   5.1301 2.191982 6.834986 
1 1 1    9    4   61 o   53.115   3.0896   28.212   2.4161   28.232   4.8027   28.192   4.8621   53.134   4.3420   53.096   4.3965 0.3728485E-01 6.179204 
1 1 1    9    5    0 f   84.250   1.4393   70.980   2.4459   70.980   2.4459   70.980   2.4459   84.250   1.4393   84.250   1.4393 -0.000000 0.000000 
1 1 1    9    5    1 o   43.898   0.7836   19.247   0.4920   20.518   1.0199   18.062   0.9506   45.297   1.1122   42.499   1.1041 2.797165 1.567147 
1 1 1    9    5    2 f  216.384   2.0508  468.219   6.3177  467.007   12.626  469.433   12.645  216.104   2.9017  216.664   2.8988 -0.5606079 4.101579 
1 1 1    9    5    3 o  185.352   1.8345  343.553   4.8423  344.831   9.6945  342.277   9.6746  185.696   2.5922  185.007   2.5964 0.6891937 3.668933 
1 1 1    9    5    4 f  225.608   2.1503  508.986   6.9068  509.687   13.863  508.290   13.764  225.762   3.0497  225.453   3.0322 0.3094482 4.300607 
1 1 1    9    5    5 o  244.340   1.8577  597.010   6.4537  599.739   12.982  594.313   12.834  244.896   2.6363  243.785   2.6181 1.110443 3.715454 
1 1 1    9    5    6 f  169.361   1.3516  286.829   3.2552  287.338   6.5653  286.328   6.4564  169.510   1.9256  169.212   1.8971 0.2982025 2.703163 
1 1 1    9    5    7 o   28.523   0.9414   8.1284   0.3883   8.4963   0.8021   7.7833   0.7526   29.148   1.3449   27.899   1.3177 1.249802 1.882789 
1 1 1    9    5    8 o  310.281   2.8848  962.683   12.741  952.671   25.261  972.872   25.707  308.654   4.0654  311.909   4.0940 -3.255280 5.769567 
1 1 1    9    5    9 o   52.013   0.7993   27.048   0.5935   27.222   1.2279   26.885   1.1487   52.174   1.1637   51.851   1.0961 0.3236542 1.598663 
1 1 1    9    5   10 o  114.522   1.1295  131.156   1.8415  130.920   3.7332  131.385   3.6342  114.420   1.6199  114.623   1.5745 -0.2032013 2.258975 
1 1 1    9    5   11 o   85.276   0.8885   72.714   1.0793   71.129   2.1389   74.327   2.1785   84.338   1.2587   86.213   1.2543 -1.875374 1.776961 
1 1 1    9    5   12 o  107.849   1.2126  116.313   1.8640  116.413   3.7629  116.215   3.6936  107.895   1.7299  107.803   1.6997 0.9181213E-01 2.425221 
1 1 1    9    5   13 o   21.292   0.6857   4.5894   0.2069   5.0997   0.3862   4.0006   0.4456   22.583   0.8395   20.001   1.0845 2.581171 1.371468 
1 1 1    9    5   14 f  115.493   1.2528  134.595   2.0296  119.978   4.3274  147.506   3.8223  109.534   1.9578  121.452   1.5635 -11.91788 2.505550 
1 1 1    9    5   15 o  123.081   1.2847  151.416   2.2517  145.625   4.4066  157.468   4.6046  120.675   1.8122  125.486   1.8215 -4.811180 2.569410 
1 1 1    9    5   16 o   30.270   0.7338   9.1668   0.3193   8.8924   0.6437   9.4370   0.6338   29.820   1.0604   30.720   1.0148 -0.8996277 1.467694 
1 1 1    9    5   17 o   63.918   0.6930   40.850   0.6312   40.263   1.2477   41.451   1.2774   63.453   0.9757   64.383   0.9845 -0.9295387 1.386072 
1 1 1    9    5   18 o   52.852   0.8611   27.831   0.6469   26.410   1.1982   29.499   1.4061   51.390   1.1528   54.313   1.2794 -2.922844 1.722186 
1 1 1    9    5   19 o   98.118   1.0791   96.290   1.5055   96.766   2.9014   95.776   3.1292   98.370   1.4639   97.865   1.5859 0.5046234 2.158196 
1 1 1    9    5   20 o  105.248   1.0766  110.767   1.6140  110.125   3.1985  111.422   3.2579  104.940   1.5130  105.557   1.5321 -0.6162643 2.153268 
1 1 1    9    5   21 o  135.588   1.3326  184.066   2.5619  179.501   5.3671  188.235   4.9017  133.978   1.9882  137.199   1.7749 -3.220749 2.665183 
1 1 1    9    5   22 o   87.612   0.9931   76.758   1.2403   77.179   2.4855   76.338   2.4756   87.852   1.4034   87.371   1.4054 0.4803619 1.986122 
1 1 1    9    5   23 f   80.465   0.9450   64.742   1.0841   64.405   2.1389   65.089   2.1983   80.253   1.3217   80.677   1.3511 -0.4245682 1.890095 
1 1 1    9    5   24 o  130.532   1.2997  170.362   2.4155  168.618   4.7532  172.163   4.9116  129.853   1.8175  131.211   1.8585 -1.357925 2.599460 
1 1 1    9    5   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   27 o   14.863   3.6142   2.2604   0.8708   2.6935   1.6438   1.7725   1.8518   16.412   4.4143   13.314   5.7239 3.098106 7.228370 
1 1 1    9    5   28 o  108.243   1.3058  117.160   2.0134  116.977   3.9114  117.353   4.1491  108.156   1.7934  108.330   1.8984 -0.1738129 2.611538 
1 1 1    9    5   29 o  158.268   1.4691  250.486   3.3099  251.076   6.6247  249.897   6.6148  158.454   2.0768  158.081   2.0786 0.3722839 2.938288 
1 1 1    9    5   30 o  165.423   1.7458  273.614   4.1131  271.514   8.0804  275.792   8.3774  164.777   2.4339  166.070   2.5034 -1.292999 3.491564 
1 1 1    9    5   31 o  120.224   1.6484  143.355   2.7712  154.507   6.4267  134.900   4.8720  124.301   2.5588  116.147   2.0787 8.154274 3.296746 
1 1 1    9    5   32 o  164.412   1.5631  270.310   3.6589  268.831   7.2882  271.801   7.3476  163.960   2.2077  164.864   2.2135 -0.9034424 3.126259 
1 1 1    9    5   33 o   96.363   1.1601   92.863   1.5942   93.419   3.1688   92.300   3.2084   96.654   1.6256   96.073   1.6555 0.5806046 2.320161 
1 1 1    9    5   34 o  186.941   1.8549  348.972   4.8959  355.952   10.665  343.049   9.0508  188.667   2.8055  185.216   2.4274 3.451035 3.709885 
1 1 1    9    5   35 f   39.551   1.3777   15.681   0.7871   16.854   1.5547   14.477   1.5943   41.053   1.8517   38.049   2.0403 3.004425 2.755327 
1 1 1    9    5   36 o  149.949   1.4680  224.864   3.1335  223.775   6.3573  225.923   6.1791  149.591   2.1100  150.307   2.0416 -0.7165070 2.936058 
1 1 1    9    5   37 o   78.418   1.1798   61.495   1.3213   61.454   2.7034   61.534   2.5845   78.393   1.7057   78.443   1.6304 -0.5051422E-01 2.359595 
1 1 1    9    5   38 o  137.076   1.3972  187.896   2.7281  188.423   5.4760  187.373   5.4364  137.267   1.9804  136.884   1.9716 0.3828735 2.794456 
1 1 1    9    5   39 o   32.563   2.8865   10.614   1.4110   10.081   2.8420   11.140   2.8024   31.750   4.1980   33.377   3.9628 -1.626909 5.772996 
1 1 1    9    5   40 o  151.087   4.8848  191.888   7.2334  158.141   9.2786  311.242   32.817  125.754   3.6366  176.421   9.0676 -50.66637 9.769679 
1 1 1    9    5   41 o   73.066   2.0572   53.291   2.1645   56.949   4.5254   49.938   4.1491   75.464   2.9411   70.667   2.8771 4.797676 4.114320 
1 1 1    9    5   42 o   46.163   1.7706   21.323   1.1857   19.745   2.3469   22.934   2.3964   44.436   2.5666   47.889   2.4398 -3.453632 3.541238 
1 1 1    9    5   43 o   93.533   1.2131   87.487   1.6190   84.913   3.2183   90.092   3.2579   92.148   1.7300   94.917   1.7009 -2.768532 2.426137 
1 1 1    9    5   44 o   88.120   1.1931   77.685   1.5001   75.328   3.0202   80.011   2.9806   86.791   1.7228   89.449   1.6509 -2.657631 2.386111 
1 1 1    9    5   45 o   79.355   1.2387   63.030   1.4037   59.424   2.8123   66.623   2.8024   77.087   1.8030   81.623   1.6990 -4.535973 2.477368 
1 1 1    9    5   46 o   48.390   2.0515   23.457   1.4347   22.845   3.0697   23.994   2.6935   47.796   3.1101   48.983   2.6763 -1.186905 4.103051 
1 1 1    9    5   47 o   66.876   1.2657   44.645   1.2091   43.085   2.2875   46.393   2.5647   65.639   1.7199   68.112   1.8574 -2.472794 2.531400 
1 1 1    9    5   48 o   43.255   1.3700   18.707   0.8563   17.656   1.6834   19.795   1.7428   42.019   1.9576   44.491   1.9173 -2.472439 2.740077 
1 1 1    9    5   49 o   99.351   1.6406   98.706   2.3320   99.192   4.6739   98.222   4.6541   99.595   2.3195   99.107   2.3209 0.4883881 3.281196 
1 1 1    9    5   50 o   36.053   2.9402   13.026   1.5814   13.844   3.1094   12.180   3.2183   37.207   3.9670   34.900   4.3408 2.307140 5.880429 
1 1 1    9    5   51 o   59.698   2.0247   35.639   1.7501   35.708   3.4658   35.569   3.5352   59.756   2.8328   59.640   2.8935 0.1161118 4.049393 
1 1 1    9    5   52 o   66.281   1.9508   43.929   1.8664   43.620   3.6936   44.244   3.7728   66.046   2.7394   66.516   2.7780 -0.4706116 3.901517 
1 1 1    9    5   53 o   24.482   4.5386   5.9894   1.7680   4.9314   3.3668   7.1594   3.7233   22.207   6.5999   26.757   6.2319 -4.550379 9.077146 
1 1 1    9    5   54 f   49.075   2.3716   24.043   1.6921   23.469   3.1589   24.706   3.6441   48.444   3.1574   49.706   3.5396 -1.261127 4.743226 
1 1 1    9    5   55 o   50.736   2.7615   25.744   2.0567   25.895   4.0501   25.588   4.1788   50.887   3.8350   50.584   3.9744 0.3025246 5.522952 
1 1 1    9    5   56 o   25.535   4.6471   6.5377   1.8889   7.2684   3.7926   5.8127   3.7629   26.960   6.2982   24.110   6.8349 2.850340 9.294255 
1 1 1    9    5   57 o   25.363   5.2702   6.4178   2.1599   5.4760   4.0996   7.4664   4.5650   23.401   7.5436   27.325   7.3616 -3.923820 10.54035 
1 1 1    9    5   58 o   47.547   2.8082   22.613   1.9653   24.132   3.9808   21.132   3.8817   49.124   3.8971   45.969   4.0442 3.155231 5.616338 
1 1 1    9    5   59 o   11.068   9.0982   1.3680   2.1571   2.1191   4.1986   0.5743   4.4363   14.557   10.578   7.5785   14.806 6.978660 18.19634 
1 1 1    9    5   60 o   23.242   5.9363   5.3925   2.2929   4.4660   4.3472   6.4267   4.8522   21.133   8.5541   25.351   8.2331 -4.217983 11.87250 
1 1 1    9    6    0 o   88.805   1.4325   78.863   2.5647   78.863   2.5647   78.863   2.5647   88.805   1.4325   88.805   1.4325 -0.000000 0.000000 
1 1 1    9    6    1 o  158.505   1.5825  251.239   3.5722  251.095   7.1693  251.382   7.1198  158.460   2.2463  158.550   2.2296 -0.9059143E-01 3.164950 
1 1 1    9    6    2 o  101.408   1.1016  102.838   1.5915  102.728   3.2282  102.945   3.1391  101.355   1.5802  101.462   1.5353 -0.1074142 2.203220 
1 1 1    9    6    3 o   53.942   0.8822   29.095   0.6807   28.806   1.3467   29.390   1.3764   53.671   1.2403   54.213   1.2549 -0.5415421 1.764419 
1 1 1    9    6    4 o  136.003   1.4322  184.963   2.7750  184.472   5.5057  185.462   5.5949  135.820   2.0119  136.184   2.0389 -0.3640442 2.864430 
1 1 1    9    6    5 o   81.765   0.8586   66.843   0.9998   67.515   2.0399   66.198   1.9607   82.167   1.2321   81.362   1.1961 0.8053741 1.717176 
1 1 1    9    6    6 o   76.150   0.8145   57.989   0.8838   58.068   1.7626   57.909   1.7725   76.202   1.1479   76.098   1.1559 0.1040268 1.629012 
1 1 1    9    6    7 o  166.478   1.4620  277.141   3.4633  279.604   6.9614  274.703   6.8921  167.214   2.0688  165.742   2.0663 1.472183 2.923936 
1 1 1    9    6    8 o  115.546   1.1031  133.510   1.8145  133.326   3.6540  133.692   3.6045  115.467   1.5716  115.625   1.5483 -0.1585464 2.206158 
1 1 1    9    6    9 o  110.787   1.2084  122.672   1.8933  123.661   4.0897  121.819   3.5253  111.203   1.8239  110.372   1.5856 0.8312531 2.416750 
1 1 1    9    6   10 o  104.453   1.1688  109.022   1.7385  105.857   3.3668  112.402   3.5946  102.887   1.6234  106.020   1.6819 -3.133209 2.337541 
1 1 1    9    6   11 o  234.665   2.1886  550.032   7.2398  558.605   15.834  542.810   13.339  236.348   3.3263  232.983   2.8452 3.365280 4.377140 
1 1 1    9    6   12 o   78.783   1.0104   62.124   1.1317   60.920   2.3667   63.227   2.1686   78.051   1.5017   79.515   1.3522 -1.464310 2.020722 
1 1 1    9    6   13 o   32.352   0.6040   10.467   0.2792   10.457   0.5842   10.477   0.5347   32.337   0.8911   32.368   0.8157 -0.3060532E-01 1.208082 
1 1 1    9    6   14 o  107.936   0.9843  116.414   1.5036  117.928   3.2183  115.086   2.8222  108.594   1.4718  107.278   1.3074 1.316513 1.968633 
1 1 1    9    6   15 o  113.771   1.4624  129.402   2.3725  131.058   4.8720  127.830   4.6244  114.481   2.1084  113.062   2.0269 1.418709 2.924709 
1 1 1    9    6   16 o   75.683   1.0695   57.279   1.1561   57.949   2.3172   56.612   2.3073   76.124   1.5070   75.241   1.5179 0.8831787 2.138998 
1 1 1    9    6   17 o  132.790   1.2389  176.331   2.3419  176.471   4.7036  176.193   4.6640  132.842   1.7587  132.738   1.7454 0.1044006 2.477809 
1 1 1    9    6   18 o   65.417   0.9080   42.947   0.8425   40.243   1.7626   45.422   1.6141   63.438   1.3744   67.396   1.1870 -3.958424 1.816012 
1 1 1    9    6   19 o   60.900   0.8887   37.180   0.7670   35.777   1.6339   38.421   1.4458   59.814   1.3506   61.985   1.1554 -2.170738 1.777376 
1 1 1    9    6   20 o   40.225   0.9085   16.176   0.5241   16.289   1.0893   16.072   1.0100   40.360   1.3276   40.089   1.2405 0.2707939 1.816993 
1 1 1    9    6   21 o  135.468   1.0934  183.517   2.1067  183.373   4.2382  183.660   4.1887  135.415   1.5560  135.521   1.5367 -0.1059875 2.186884 
1 1 1    9    6   22 o  111.707   1.1379  124.834   1.8094  122.027   3.6639  127.573   3.5748  110.466   1.6461  112.948   1.5716 -2.482094 2.275843 
1 1 1    9    6   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6   26 o   8.2959   5.2208   0.9024   0.5756  -0.2080   0.9209   2.7529   1.5349   0.0000   9.5965   16.592   4.1151 -16.59177 10.44157 
1 1 1    9    6   27 o   44.308   1.1715   19.688   0.7445   20.874   1.4458   18.428   1.5349   45.688   1.5557   42.928   1.7520 2.760082 2.342988 
1 1 1    9    6   28 o   75.671   0.9720   57.261   1.0496   57.246   2.0894   57.276   2.1092   75.661   1.3684   75.681   1.3809 -0.1963806E-01 1.944064 
1 1 1    9    6   29 o  172.584   1.4442  297.890   3.5447  301.013   7.0208  294.706   7.1594  173.497   2.0117  171.670   2.0727 1.827469 2.888413 
1 1 1    9    6   30 o  183.908   1.5547  338.232   4.0669  339.078   8.0408  337.365   8.2289  184.141   2.1705  183.675   2.2266 0.4657593 3.109471 
1 1 1    9    6   31 o  112.724   1.1748  127.055   1.8858  126.355   3.7035  127.781   3.8421  112.408   1.6355  113.040   1.6869 -0.6324921 2.349520 
1 1 1    9    6   32 o   37.330   1.4444   14.046   0.7699   15.071   1.4259   12.843   1.6735   38.822   1.7950   35.838   2.2634 2.984261 2.888759 
1 1 1    9    6   33 o  159.945   1.3934  255.823   3.1712  254.878   6.3375  256.769   6.3474  159.649   1.9726  160.240   1.9685 -0.5912476 2.786821 
1 1 1    9    6   34 o  130.778   1.2678  170.862   2.3514  174.203   4.9908  167.885   4.4462  131.986   1.8773  129.571   1.7045 2.415436 2.535684 
1 1 1    9    6   35 o  132.443   1.3361  175.396   2.5194  174.540   4.9512  176.283   5.1294  132.113   1.8607  132.771   1.9178 -0.6579437 2.672158 
1 1 1    9    6   36 o  172.361   1.4960  297.079   3.6687  297.577   7.3872  296.587   7.2882  172.504   2.1280  172.217   2.1031 0.2872620 2.991947 
1 1 1    9    6   37 o   51.129   1.2873   26.231   0.9417   27.796   1.8121   24.538   1.9607   52.722   1.6914   49.536   1.9410 3.185951 2.574593 
1 1 1    9    6   38 o   0.0000   21.250  -2.2280   4.5155  -2.2280   4.5155  ?   ?    0.0000   21.250  ?   ?       ?      ? 
1 1 1    9    6   39 o  158.607   5.5802  251.561   18.012  251.561   18.012  ?   ?   158.607   5.5802  ?   ?       ?      ? 
1 1 1    9    6   40 f   0.0000   6.7492 -12.1066   0.4550 -12.4275   0.8813 -11.7641   0.9407   0.0000   9.3878   0.0000   9.6991 0.000000 13.49831 
1 1 1    9    6   41 f   60.129   1.1206   36.145   0.9651   35.490   1.8914   36.827   1.9706   59.574   1.5668   60.685   1.6024 -1.111622 2.241144 
1 1 1    9    6   42 o  129.908   1.2836  168.742   2.3725  168.024   4.6244  169.499   4.8720  129.624   1.7717  130.192   1.8578 -0.5678864 2.567164 
1 1 1    9    6   43 o   30.596   1.6908   9.4424   0.7510   10.477   1.4358   8.3081   1.5745   32.368   2.1468   28.824   2.6128 3.543993 3.381652 
1 1 1    9    6   44 o   92.686   1.1386   85.897   1.5044   85.428   2.9410   86.389   3.0796   92.427   1.5775   92.945   1.6422 -0.5181656 2.277141 
1 1 1    9    6   45 o   9.5905   4.1560   0.9432   0.7247   1.1784   1.4061   0.6932   1.4953   10.855   5.2211   8.3257   6.4677 2.529676 8.312092 
1 1 1    9    6   46 o  100.821   1.2862  101.654   1.8472  101.826   3.5748  101.470   3.8223  100.909   1.7560  100.732   1.8797 0.1767960 2.572341 
1 1 1    9    6   47 o   50.087   1.9702   25.100   1.4334   26.330   2.8717   23.875   2.8618   51.313   2.7258   48.862   2.8456 2.451508 3.940489 
1 1 1    9    6   48 o   49.880   1.4537   24.887   1.0441   27.568   2.1389   22.330   2.0399   52.506   1.9988   47.255   2.1112 5.250969 2.907335 
1 1 1    9    6   49 o   4.2219   5.3656  -0.8204   0.4809  -1.4656   0.6833   0.7130   1.6240   0.0000   8.2660   8.4438   6.8434 -8.443773 10.73118 
1 1 1    9    6   50 o   28.736   3.6691   8.2911   1.6187   9.1102   3.1886   7.4466   3.2876   30.183   4.8865   27.288   5.4746 2.894655 7.338213 
1 1 1    9    6   51 o   30.316   1.9538   9.1603   0.8730   8.4963   1.6438   9.9123   1.8617   29.148   2.6951   31.484   2.8294 -2.335466 3.907566 
1 1 1    9    6   52 o   77.936   1.3147   60.761   1.4573   61.058   2.7430   60.424   3.1094   78.140   1.7359   77.733   1.9749 0.4065857 2.629381 
1 1 1    9    6   53 o   69.456   1.2667   48.220   1.2587   47.512   2.4360   48.977   2.6043   68.929   1.7449   69.984   1.8366 -1.055023 2.533345 
1 1 1    9    6   54 o   36.550   1.7149   13.345   0.9147   12.873   1.7626   13.853   1.9013   35.879   2.3776   37.220   2.4720 -1.341103 3.429797 
1 1 1    9    6   55 o   23.705   2.5481   5.7400   0.8921   6.6049   1.6438   4.7135   1.9508   25.700   3.0205   21.711   4.1046 3.989307 5.096253 
1 1 1    9    6   56 o   7.4799   5.1619  -0.3403   0.5405  -1.2576   0.7328   2.2379   2.0597   0.0000   8.5602   14.960   5.7710 -14.95976 10.32387 
1 1 1    9    6   57 o   23.955   1.9800   5.7425   0.6961   5.7731   1.2477   5.7038   1.5745   24.027   2.4695   23.883   3.0957 0.1446800 3.960011 
1 1 1    9    6   58 o   48.101   1.5100   23.147   1.0423   23.290   1.9508   22.983   2.2379   48.260   1.9805   47.941   2.2798 0.3190956 3.019923 
1 1 1    9    6   59 o   37.585   3.7030   14.164   2.0880   14.646   3.9214   13.616   4.4660   38.270   4.8198   36.900   5.6231 1.370041 7.406055 
1 1 1    9    7    0 o  129.700   1.9024  168.222   4.9710  168.222   4.9710  168.222   4.9710  129.700   1.9024  129.700   1.9024 -0.000000 0.000000 
1 1 1    9    7    1 o   93.468   1.0388   87.366   1.3839   85.903   2.7628   88.834   2.7727   92.684   1.4786   94.252   1.4596 -1.567970 2.077672 
1 1 1    9    7    2 o   74.735   0.9473   55.858   1.0100   56.513   2.0102   55.196   2.0300   75.175   1.3253   74.294   1.3539 0.8811340 1.894569 
1 1 1    9    7    3 o   42.323   0.6868   17.892   0.4154   18.795   0.8615   17.052   0.8021   43.353   0.9825   41.294   0.9600 2.058933 1.373652 
1 1 1    9    7    4 o   14.752   0.9843   2.1574   0.2131   2.4360   0.4753   1.9310   0.3862   15.608   1.4549   13.896   1.3263 1.711733 1.968698 
1 1 1    9    7    5 o   90.137   0.9499   81.128   1.2107   82.883   2.6241   79.625   2.2478   91.040   1.4300   89.233   1.2508 1.807198 1.899799 
1 1 1    9    7    6 o  131.974   1.2242  174.174   2.2998  173.233   4.6046  175.114   4.5947  131.618   1.7378  132.331   1.7248 -0.7128143 2.448443 
1 1 1    9    7    7 o   41.122   0.7958   16.946   0.4678   18.042   0.9209   15.814   0.9506   42.476   1.0706   39.767   1.1778 2.709095 1.591644 
1 1 1    9    7    8 o  126.277   1.1584  159.174   2.0749  153.705   3.9214  165.321   4.4066  123.978   1.5715  128.577   1.7023 -4.599205 2.316798 
1 1 1    9    7    9 o   65.429   0.7405   42.799   0.6905   42.016   1.3566   43.610   1.4061   64.820   1.0382   66.038   1.0562 -1.218338 1.480984 
1 1 1    9    7   10 o  145.930   1.4388  213.055   2.9873  217.675   5.8820  208.287   6.0702  147.538   1.9801  144.322   2.0879 3.216431 2.877525 
1 1 1    9    7   11 o   31.633   1.0006   9.9446   0.4521   7.6843   0.8318   12.635   0.9902   27.721   1.4618   35.546   1.3666 -7.825893 2.001119 
1 1 1    9    7   12 o  155.177   1.1835  240.367   2.6047  251.333   5.4958  230.488   4.9512  158.535   1.7239  151.818   1.6220 6.716400 2.367018 
1 1 1    9    7   13 o   95.047   0.8282   90.339   1.1168   90.320   2.1389   90.359   2.3370   95.037   1.1187   95.058   1.2214 -0.2084351E-01 1.656305 
1 1 1    9    7   14 o   56.281   0.8439   31.542   0.6754   36.639   1.4458   27.073   1.2675   60.530   1.1827   52.032   1.2041 8.498184 1.687767 
1 1 1    9    7   15 o   54.395   0.8688   29.587   0.6758   29.291   1.3467   29.885   1.3566   54.121   1.2302   54.668   1.2270 -0.5461426 1.737517 
1 1 1    9    7   16 o  106.996   1.2157  114.634   1.8442  117.126   3.5055  111.868   3.8916  108.225   1.6076  105.767   1.8240 2.457184 2.431312 
1 1 1    9    7   17 o  154.577   1.2831  238.945   2.8164  239.074   5.4463  238.806   5.8325  154.620   1.7513  154.534   1.8758 0.8648682E-01 2.566206 
1 1 1    9    7   18 o  203.790   1.6468  415.025   4.7209  412.069   8.6745  418.555   10.358  202.995   2.1255  204.586   2.5160 -1.591354 3.293605 
1 1 1    9    7   19 o   84.499   0.9201   71.413   1.1042   71.644   2.1092   71.159   2.3172   84.643   1.2369   84.356   1.3624 0.2871094 1.840167 
1 1 1    9    7   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7   23 o  113.679   1.3938  129.068   2.2473  131.791   4.8225  126.691   4.2085  114.800   2.0815  112.557   1.8542 2.243050 2.787620 
1 1 1    9    7   24 o   32.921   1.7279   10.838   0.8341   10.833   1.6438   10.843   1.6933   32.914   2.4090   32.929   2.4779 -0.1504135E-01 3.455900 
1 1 1    9    7   25 o  113.455   1.0530  128.668   1.6999  125.404   3.3272  132.078   3.4757  111.984   1.4758  114.925   1.5024 -2.941368 2.105991 
1 1 1    9    7   26 o  156.441   1.3147  244.630   2.9164  242.490   5.5552  246.996   6.1395  155.721   1.7736  157.161   1.9413 -1.440033 2.629489 
1 1 1    9    7   27 o  200.066   1.6008  400.130   4.5377  397.582   8.6250  402.959   9.5756  199.395   2.1512  200.738   2.3711 -1.343811 3.201521 
1 1 1    9    7   28 o   80.048   1.0986   64.251   1.2461   66.683   2.3568   61.524   2.6439   81.660   1.4305   78.437   1.6677 3.222527 2.197154 
1 1 1    9    7   29 o  236.359   2.0773  559.032   6.9724  569.448   13.537  547.969   14.378  238.631   2.8196  234.087   3.0512 4.543564 4.154577 
1 1 1    9    7   30 o  106.564   1.2888  113.158   1.9284  109.758   3.4658  117.423   4.3472  104.766   1.6412  108.362   1.9876 -3.596191 2.577656 
1 1 1    9    7   31 o   79.742   1.2613   63.588   1.4383   63.455   2.8717   63.722   2.8816   79.658   1.7826   79.826   1.7850 -0.1676407 2.522626 
1 1 1    9    7   32 o  164.905   1.6361  271.944   3.8421  273.693   7.6645  270.187   7.7041  165.437   2.3004  164.374   2.3270 1.062866 3.272142 
1 1 1    9    7   33 o  205.006   1.9437  418.563   5.5568  406.068   9.8529  434.725   12.744  201.511   2.4301  208.501   3.0341 -6.989441 3.887322 
1 1 1    9    7   34 o   17.252   3.3055   3.4359   0.7493   4.3967   1.1982   1.8319   2.0003   20.968   2.6852   13.535   6.0411 7.433297 6.611042 
1 1 1    9    7   35 o   15.807   3.8029   2.6873   0.8512   0.6437   1.4557   5.5652   2.0498   8.0228   6.4662   23.591   4.0046 -15.56775 7.605816 
1 1 1    9    7   36 o   0.0000   11.422 -12.7174   1.2782 -12.4968   2.9806 -12.8830   2.2379   0.0000   17.264   0.0000   14.960 0.000000 22.84418 
1 1 1    9    7   37 o  113.427   3.5452  127.351   5.5927  120.799   9.4865  136.762   13.626  109.909   4.2341  116.945   5.6874 -7.036537 7.090389 
1 1 1    9    7   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7   39 o   95.187   1.2333   90.238   1.6414   87.547   2.9113   93.716   3.7629   93.567   1.5430   96.807   1.9244 -3.240578 2.466606 
1 1 1    9    7   40 o   70.520   1.3802   49.766   1.3922   48.809   2.8816   50.661   2.6935   69.863   2.0327   71.176   1.8676 -1.312927 2.760425 
1 1 1    9    7   41 o   53.874   1.7067   29.022   1.3292   28.856   2.6241   29.192   2.6935   53.717   2.3894   54.030   2.4376 -0.3124733 3.413354 
1 1 1    9    7   42 o   25.861   2.8764   7.2390   0.9707   8.5557   1.5547   5.0502   2.5845   29.250   2.5467   22.473   5.1583 6.777382 5.752759 
1 1 1    9    7   43 o   61.933   1.4473   38.411   1.2266   38.659   2.0795   38.055   2.9905   62.176   1.6504   61.689   2.3781 0.4876633 2.894617 
1 1 1    9    7   44 o   95.986   1.4599   92.094   2.0005   93.409   4.1392   90.864   3.8718   96.649   2.1182   95.323   2.0097 1.325676 2.919860 
1 1 1    9    7   45 o   99.239   1.3884   98.285   1.9231   96.905   3.4064  100.074   4.4165   98.440   1.7153  100.037   2.1836 -1.596542 2.776720 
1 1 1    9    7   46 o   15.100   3.9474   2.1178   0.8956   1.7032   1.3467   2.9410   2.6736   13.051   4.4134   17.149   6.5459 -4.098662 7.894711 
1 1 1    9    7   47 o   73.304   1.4379   53.739   1.4542   53.760   2.5053   53.711   3.4658   73.321   1.6890   73.288   2.3276 0.3377533E-01 2.875823 
1 1 1    9    7   48 o   9.1377   5.3665   0.6899   0.8239   0.2179   1.1586   1.8518   2.8519   4.6675   7.0647   13.608   8.0800 -8.940430 10.73293 
1 1 1    9    7   49 o   38.696   2.3099   15.478   1.1502   16.715   1.8121   13.329   3.1490   40.884   2.1592   36.508   4.0842 4.375893 4.619820 
1 1 1    9    7   50 o   31.838   1.8069   10.085   0.8401   9.4073   1.5448   10.893   1.8418   30.671   2.4226   33.004   2.6814 -2.332708 3.613719 
1 1 1    9    7   51 o   43.655   1.3670   19.012   0.8551   18.478   1.5745   19.646   1.8716   42.986   1.7940   44.324   2.0632 -1.338314 2.734053 
1 1 1    9    7   52 o   18.660   2.9005   3.5161   0.8398   3.9313   1.6042   3.0598   1.7626   19.827   3.7001   17.492   4.4677 2.334986 5.800991 
1 1 1    9    7   53 o   90.590   1.6157   82.771   2.0534   75.684   4.5056   88.706   3.7728   86.997   2.5521   94.184   1.9820 -7.187126 3.231358 
1 1 1    9    7   54 o   30.419   1.6723   9.2409   0.7382   9.1201   1.3467   9.3875   1.6339   30.200   2.1530   30.639   2.5595 -0.4394665 3.344569 
1 1 1    9    7   55 o   21.170   2.2488   4.4297   0.7161   3.7926   1.2873   5.2285   1.6141   19.475   3.0641   22.866   3.2924 -3.391193 4.497623 
1 1 1    9    7   56 o   29.899   2.0957   8.9694   0.9143   9.2191   1.6636   8.6646   2.0300   30.363   2.6260   29.436   3.2669 0.9273338 4.191457 
1 1 1    9    7   57 f   42.203   1.8138   17.896   1.1073   19.250   2.1290   16.428   2.3073   43.875   2.3626   40.532   2.7528 3.343555 3.627627 
1 1 1    9    7   58 o   62.019   1.6340   38.487   1.4563   39.055   2.8123   37.877   3.0202   62.494   2.2109   61.544   2.4067 0.9500160 3.268062 
1 1 1    9    8    0 o   77.988   2.0800   60.821   3.2876   60.821   3.2876   60.821   3.2876   77.988   2.0800   77.988   2.0800 -0.000000 0.000000 
1 1 1    9    8    1 o   46.276   0.7188   21.424   0.4753   22.310   0.9506   20.538   0.9506   47.234   0.9958   45.318   1.0370 1.915176 1.437689 
1 1 1    9    8    2 o  193.774   1.6973  374.125   4.5763  364.607   8.0903  386.521   10.536  190.947   2.1068  196.601   2.6616 -5.654526 3.394505 
1 1 1    9    8    3 o   28.892   0.7672   8.3477   0.3193   8.3576   0.6437   8.3378   0.6338   28.910   1.0926   28.875   1.0773 0.3427315E-01 1.534375 
1 1 1    9    8    4 f   32.231   0.9799   10.402   0.4553   10.823   0.8912   9.9618   0.9308   32.899   1.3277   31.562   1.4417 1.336477 1.959882 
1 1 1    9    8    5 o  185.795   1.6444  345.786   4.3084  352.971   8.0507  337.513   9.2687  187.875   2.1305  183.715   2.5055 4.159851 3.288815 
1 1 1    9    8    6 f   57.751   0.7982   33.538   0.6522   36.213   1.2477   30.608   1.3665   60.177   1.0279   55.325   1.2215 4.852520 1.596470 
1 1 1    9    8    7 o   82.291   0.9878   67.877   1.1475   69.713   2.1389   65.752   2.4756   83.494   1.2712   81.088   1.5124 2.406685 1.975674 
1 1 1    9    8    8 o   74.155   0.7034   54.968   0.7424   56.741   1.5151   53.265   1.4557   75.326   0.9990   72.983   0.9905 2.343575 1.406856 
1 1 1    9    8    9 o   15.782   1.1714   2.5039   0.2720   3.1094   0.5644   1.9409   0.5248   17.633   1.5338   13.932   1.7710 3.701848 2.342863 
1 1 1    9    8   10 o  126.683   1.5159  159.733   2.7220  172.480   5.9315  148.922   5.0304  131.332   2.2391  122.034   2.0440 9.297974 3.031754 
1 1 1    9    8   11 o   81.229   0.7856   65.957   0.9077   66.920   1.8716   65.049   1.7626   81.805   1.1360   80.653   1.0854 1.152023 1.571207 
1 1 1    9    8   12 f  132.077   1.3010  173.340   2.4327  200.672   5.2879  150.051   4.5056  141.659   1.8543  122.495   1.8255 19.16347 2.602066 
1 1 1    9    8   13 o  157.827   1.2513  249.009   2.8031  246.758   5.3968  251.442   5.8325  157.085   1.7085  158.569   1.8286 -1.483856 2.502526 
1 1 1    9    8   14 o   78.845   1.0230   62.160   1.1510   62.811   2.3271   61.524   2.2776   79.253   1.4548   78.437   1.4386 0.8163528 2.045980 
1 1 1    9    8   15 o  230.271   1.8407  530.242   6.0279  528.897   11.992  531.601   12.121  229.978   2.5926  230.565   2.6136 -0.5869904 3.681362 
1 1 1    9    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8   20 o   83.849   1.0020   70.297   1.1979   70.911   2.4360   69.703   2.3568   84.209   1.4342   83.488   1.3997 0.7203979 2.004013 
1 1 1    9    8   21 f  135.565   1.4903  181.593   2.8487  219.012   6.4069  151.635   5.1294  147.990   2.1490  123.140   2.0654 24.84998 2.980657 
1 1 1    9    8   22 o   95.389   1.7549   61.087   1.5981   33.381   1.9805  176.896   8.2784   57.776   1.6892  133.003   3.0765 -75.22617 3.509788 
1 1 1    9    8   23 o  173.301   1.3737  300.582   3.3798  292.180   6.9218  308.599   6.6049  170.933   2.0129  175.670   1.8700 -4.736877 2.747430 
1 1 1    9    8   24 o   90.363   0.9377   81.666   1.2029   81.437   2.5251   81.873   2.2974   90.243   1.3884   90.484   1.2607 -0.2410812 1.875366 
1 1 1    9    8   25 o   78.413   1.0631   61.586   1.1808   60.068   2.5251   62.920   2.2181   77.504   1.6123   79.322   1.3861 -1.818512 2.126168 
1 1 1    9    8   26 o   42.014   1.0040   17.654   0.6065   18.181   1.2180   17.131   1.2081   42.639   1.4051   41.390   1.4345 1.249161 2.008053 
1 1 1    9    8   27 o  187.307   1.4580  350.947   3.8816  359.536   7.7140  342.247   7.8130  189.615   2.0233  184.999   2.0997 4.615326 2.915930 
1 1 1    9    8   28 f  206.689   2.1601  425.239   6.3235  459.462   13.754  396.116   11.705  214.351   3.1847  199.027   2.9191 15.32394 4.320128 
1 1 1    9    8   29 f  198.263   1.5017  393.057   4.2329  396.680   8.5458  389.501   8.3873  199.168   2.1339  197.358   2.1136 1.810547 3.003485 
1 1 1    9    8   30 f   10.039   3.9501   1.0332   0.7048   1.2873   1.3665   0.7625   1.4557   11.346   4.9446   8.7320   6.1614 2.613940 7.900131 
1 1 1    9    8   31 o   93.373   1.0121   87.175   1.3466   89.023   2.7232   85.369   2.6637   94.352   1.4322   92.395   1.4304 1.956657 2.024195 
1 1 1    9    8   32 o  140.072   1.4555  196.213   2.9031  195.503   5.9018  196.899   5.7137  139.822   2.0948  140.321   2.0214 -0.4983978 2.911027 
1 1 1    9    8   33 o   41.213   1.8234   19.795   0.8565   25.697   1.3764   10.071   2.2677   50.692   1.3399   31.734   3.3916 18.95751 3.646709 
1 1 1    9    8   34 f  103.255   1.3613  106.974   1.9870  101.935   4.2481  111.402   3.7332  100.963   2.0823  105.547   1.7539 -4.584129 2.722567 
1 1 1    9    8   35 o  130.207   2.9822  164.292   5.2692  143.912   8.5260  197.266   13.794  119.963   3.5024  140.451   4.8276 -20.48816 5.964337 
1 1 1    9    8   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8   37 o   13.648   3.6908   1.9115   0.8289   2.3073   1.5646   1.4656   1.7626   15.190   4.4873   12.106   5.8611 3.083653 7.381663 
1 1 1    9    8   38 f   31.280   1.5436   9.8418   0.6960   10.388   1.2873   9.1993   1.5151   32.230   1.9388   30.330   2.4025 1.899431 3.087171 
1 1 1    9    8   39 o   42.255   1.4143   17.955   0.8570   19.329   1.6339   16.438   1.8022   43.965   1.8205   40.544   2.1648 3.421528 2.828505 
1 1 1    9    8   40 o  105.517   1.1904  111.345   1.7889  111.660   3.4955  111.016   3.6639  105.669   1.6413  105.364   1.7246 0.3050079 2.380729 
1 1 1    9    8   41 o   35.126   1.6361   12.333   0.8380   12.210   1.6141   12.467   1.7428   34.942   2.2380   35.309   2.3873 -0.3664894 3.272249 
1 1 1    9    8   42 o   81.805   1.1631   66.907   1.3587   65.811   2.6736   68.039   2.7628   81.124   1.6315   82.486   1.6580 -1.361794 2.326100 
1 1 1    9    8   43 o   42.439   1.4386   17.913   0.8743   16.923   1.5844   19.131   1.9508   41.138   1.8826   43.740   2.1759 -2.601677 2.877271 
1 1 1    9    8   44 o   52.174   1.1185   27.220   0.8344   27.182   1.5844   27.261   1.7626   52.136   1.4979   52.212   1.6615 -0.7591629E-01 2.237057 
1 1 1    9    8   45 o   34.604   1.7696   11.986   0.8955   12.309   1.7428   11.645   1.8418   35.084   2.4016   34.125   2.5996 0.9586372 3.539192 
1 1 1    9    8   46 o   36.991   1.4019   13.611   0.7442   12.893   1.3467   14.497   1.6636   35.907   1.8287   38.075   2.1253 -2.168358 2.803798 
1 1 1    9    8   47 o   8.5313   4.8850   0.6046   0.5242  -0.3565   0.7427   2.9113   1.7824   0.0000   8.6179   17.063   4.6025 -17.06255 9.769899 
1 1 1    9    8   48 o   75.684   1.2077   57.252   1.3056   56.315   2.5251   58.256   2.7034   75.043   1.6640   76.326   1.7509 -1.282211 2.415442 
1 1 1    9    8   49 o   34.203   1.5510   11.898   0.7492   13.210   1.3566   10.279   1.6735   36.345   1.8207   32.060   2.5116 4.284893 3.102072 
1 1 1    9    8   50 f   30.230   1.9488   9.1512   0.8664   9.3479   1.6438   8.9320   1.8319   30.574   2.5794   29.886   2.9220 0.6878891 3.897616 
1 1 1    9    8   51 o   82.969   1.8056   68.812   2.1500   67.416   4.1986   70.277   4.4066   82.107   2.5182   83.832   2.5883 -1.724609 3.611148 
1 1 1    9    8   52 o   37.902   1.4942   14.330   0.8152   13.943   1.4953   14.794   1.7923   37.340   1.9513   38.463   2.2633 -1.123447 2.988330 
1 1 1    9    8   53 o   37.469   1.6788   13.975   0.9128   12.952   1.6933   15.170   1.9805   35.989   2.2803   38.949   2.4644 -2.959938 3.357532 
1 1 1    9    8   54 o   32.554   3.2599   11.090   1.2807   11.893   1.8815   9.3776   4.0105   34.486   2.6277   30.623   5.9669 3.863091 6.519849 
1 1 1    9    8   55 o   66.120   1.7853   41.030   1.4722   35.421   2.1686   52.889   4.5848   59.515   1.7948   72.725   3.0867 -13.20919 3.570570 
1 1 1    9    8   56 o   64.815   1.7854   41.641   1.4853   40.699   2.3073   43.343   4.1689   63.796   1.7834   65.835   3.0935 -2.039589 3.570739 
1 1 1    9    8   57 o   4.0114   15.974   0.5414   1.4483   0.6437   1.7032  -0.0396   9.6746   8.0228   7.2967   0.0000   31.104 8.022820 31.94850 
1 1 1    9    9    0 o   84.812   1.4988   71.931   2.5647   71.931   2.5647   71.931   2.5647   84.812   1.4988   84.812   1.4988 -0.000000 0.000000 
1 1 1    9    9    1 o  141.466   1.1442  200.124   2.3023  200.969   4.6244  199.286   4.5848  141.764   1.6218  141.169   1.6146 0.5949860 2.288486 
1 1 1    9    9    2 o  125.690   1.0724  157.800   1.9009  160.290   4.1392  155.686   3.5154  126.606   1.6243  124.774   1.4008 1.831741 2.144887 
1 1 1    9    9    3 o   75.490   1.0436   56.948   1.0974   57.295   2.5251   56.681   1.9409   75.694   1.6500   75.287   1.2781 0.4066391 2.087131 
1 1 1    9    9    4 o   58.148   0.7454   33.809   0.6120   33.846   1.3368   33.777   1.1289   58.178   1.1378   58.118   0.9632 0.5960083E-01 1.490750 
1 1 1    9    9    5 o  101.540   1.0729  102.662   1.5168  106.639   3.5055   99.628   2.6736  103.266   1.6836   99.814   1.3305 3.452286 2.145808 
1 1 1    9    9    6 o   50.067   0.8624   24.826   0.6102   19.329   1.1091   31.549   1.3566   43.965   1.2437   56.169   1.1949 -12.20323 1.724724 
1 1 1    9    9    7 o  141.191   1.3506  199.439   2.7133  207.970   5.4265  190.908   5.4265  144.212   1.8693  138.170   1.9500 6.042114 2.701242 
1 1 1    9    9    8 o   91.916   0.9633   84.437   1.2560   85.369   2.6637   83.606   2.3766   92.395   1.4304   91.436   1.2905 0.9588242 1.926509 
1 1 1    9    9    9 o  113.447   1.3120  128.221   2.0674  125.137   3.6243  132.316   4.8126  111.865   1.6084  115.029   2.0732 -3.164146 2.623949 
1 1 1    9    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   15 o   96.165   2.1754   91.571   2.7787   96.440   7.3278   88.597   4.4759   98.204   3.6626   94.126   2.3483 4.077751 4.350780 
1 1 1    9    9   16 o  130.593   1.1386  170.130   2.0936  165.736   3.8322  175.421   4.6145  128.739   1.4799  132.447   1.7307 -3.707916 2.277150 
1 1 1    9    9   17 o   95.458   0.9226   91.193   1.2522   93.746   2.4558   88.537   2.5548   96.823   1.2600   94.094   1.3479 2.728233 1.845130 
1 1 1    9    9   18 o   44.239   0.9204   19.572   0.5842   19.250   1.1685   19.894   1.1685   43.875   1.3120   44.603   1.2912 -0.7274780 1.840784 
1 1 1    9    9   19 o   36.878   0.9828   13.577   0.5214   14.537   1.0893   12.695   1.0001   38.127   1.4027   35.630   1.3769 2.497185 1.965542 
1 1 1    9    9   20 o  125.029   1.2452  156.404   2.2155  161.479   4.3967  151.249   4.4660  127.074   1.7183  122.983   1.8025 4.090729 2.490306 
1 1 1    9    9   21 o  108.692   1.0669  118.139   1.6510  117.997   3.2678  118.284   3.3371  108.626   1.4939  108.759   1.5235 -0.1321030 2.133715 
1 1 1    9    9   22 o  108.965   1.0024  118.728   1.5545  119.463   3.1391  118.007   3.0796  109.299   1.4267  108.631   1.4084 0.6679459 2.004717 
1 1 1    9    9   23 o   73.154   0.9708   53.557   1.0118   52.245   2.0795   54.800   1.9706   72.281   1.4245   74.027   1.3192 -1.746201 1.941506 
1 1 1    9    9   24 o   31.703   1.2153   10.050   0.5591   10.081   1.1487   10.021   1.0893   31.750   1.7602   31.656   1.6761 0.9370422E-01 2.430511 
1 1 1    9    9   25 o   86.611   0.9646   75.017   1.1907   74.793   2.3964   75.238   2.3667   86.483   1.3745   86.740   1.3537 -0.2572479 1.929195 
1 1 1    9    9   26 o  136.224   1.1839  185.566   2.2948  184.848   4.5551  186.294   4.6244  135.959   1.6650  136.490   1.6837 -0.5306549 2.367894 
1 1 1    9    9   27 o   74.013   0.8983   54.783   0.9478   54.939   1.8617   54.622   1.9310   74.121   1.2454   73.906   1.2950 0.2140656 1.796662 
1 1 1    9    9   28 o   5.6292   4.2256   0.3169   0.5147   0.3169   1.0497   0.3169   1.0100   5.6292   6.0607   5.6292   5.8900 0.000000 8.451298 
1 1 1    9    9   29 o   30.231   1.7260   9.1260   0.7663   8.2883   1.4755   10.031   1.5943   28.789   2.4576   31.672   2.4241 -2.882540 3.451971 
1 1 1    9    9   30 o  239.298   1.7959  572.636   6.1098  573.805   12.220  571.468   12.220  239.542   2.5372  239.054   2.5423 0.4882965 3.591731 
1 1 1    9    9   31 o  126.294   1.1103  159.461   1.9943  161.627   4.0798  157.389   3.9015  127.133   1.5945  125.455   1.5454 1.677917 2.220576 
1 1 1    9    9   32 o   63.943   4.0964   35.925   3.2389   27.083   4.5650   57.523   11.150   52.041   4.2152   75.844   7.0253 -23.80256 8.192876 
1 1 1    9    9   33 o  190.846   5.0225  353.867   13.239  304.766   21.894  428.972   33.490  174.576   6.1620  207.116   7.9329 -32.54085 10.04492 
1 1 1    9    9   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   35 o   23.243   2.5904   6.6580   0.7046   9.4766   1.1784   2.4657   1.7527   30.784   1.8579   15.703   4.8363 15.08154 5.180846 
1 1 1    9    9   36 o   75.819   0.9293   57.469   1.0045   58.286   2.0597   56.691   1.9607   76.345   1.3372   75.294   1.2910 1.051369 1.858695 
1 1 1    9    9   37 o   57.383   0.9230   32.923   0.7574   33.520   1.5349   32.341   1.4953   57.896   1.3107   56.869   1.2998 1.026779 1.845916 
1 1 1    9    9   38 o  118.736   1.1393  140.988   1.9260  142.149   3.8421  139.822   3.8619  119.226   1.6005  118.246   1.6219 0.9799347 2.278643 
1 1 1    9    9   39 o   38.947   1.0194   15.161   0.5713   15.487   1.1784   14.854   1.1091   39.354   1.4697   38.540   1.4129 0.8136063 2.038743 
1 1 1    9    9   40 o   38.587   1.4914   14.826   0.8325   13.616   1.5547   16.220   1.7923   36.900   2.0497   40.274   2.1669 -3.374634 2.982720 
1 1 1    9    9   41 o  147.809   1.4187  218.474   2.9856  216.883   5.9612  220.071   5.9811  147.269   2.0102  148.348   2.0024 -1.078613 2.837329 
1 1 1    9    9   42 o   46.771   1.4443   21.836   0.9705   21.270   1.8121   22.488   2.0894   46.120   1.9245   47.422   2.1541 -1.302090 2.888520 
1 1 1    9    9   43 f  111.663   1.2659  124.684   2.0151  125.058   4.0501  124.315   4.0105  111.829   1.7964  111.496   1.7842 0.3325500 2.531886 
1 1 1    9    9   44 o   43.566   1.5405   19.006   0.9679   19.429   1.8418   18.537   2.0399   44.078   2.0420   43.055   2.3071 1.022827 3.081017 
1 1 1    9    9   45 f   22.959   1.9873   5.2257   0.6782   4.6937   1.2279   5.8820   1.5151   21.665   2.6694   24.253   2.9447 -2.587852 3.974529 
1 1 1    9    9   46 o   40.902   1.6038   16.736   0.9373   16.785   1.6933   16.676   2.0993   40.969   2.0169   40.836   2.4943 0.1331558 3.207694 
1 1 1    9    9   47 o   23.195   2.0736   5.3561   0.7075   5.1889   1.2477   5.5751   1.6339   22.779   2.5913   23.612   3.2379 -0.8324814 4.147184 
1 1 1    9    9   48 o   56.664   1.3731   32.161   1.1149   33.252   2.1488   30.985   2.3172   57.665   1.8340   55.664   2.0439 2.000950 2.746102 
1 1 1    9    9   49 f   37.411   1.7520   14.046   0.9508   14.804   1.8121   13.210   2.0003   38.476   2.2869   36.345   2.6548 2.130791 3.504013 
1 1 1    9    9   50 o   37.737   1.4618   14.186   0.7984   13.111   1.4953   15.418   1.7131   36.209   2.0090   39.266   2.1240 -3.056999 2.923624 
1 1 1    9    9   51 o   15.051   3.5480   2.2543   0.8742   2.1191   1.6042   2.4162   1.9211   14.557   4.7387   15.544   5.2820 -0.9869089 7.096091 
1 1 1    9    9   52 o   49.857   1.6329   24.797   1.1743   23.548   2.2181   26.202   2.4954   48.526   2.2341   51.188   2.3821 -2.661461 3.265795 
1 1 1    9    9   53 o   21.981   2.1877   4.8012   0.7192   4.5056   1.2972   5.1691   1.6141   21.226   2.8626   22.736   3.3089 -1.509171 4.375343 
1 1 1    9    9   54 o  102.823   1.4162  105.712   2.0792  103.539   4.1095  107.936   4.2085  101.754   1.9997  103.892   2.0061 -2.137970 2.832483 
1 1 1    9    9   55 o   13.745   4.1303   1.9046   0.9553   2.0201   1.7329   1.7626   2.1290   14.213   5.1597   13.276   6.4509 0.9365892 8.260509 
1 1 1    9   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    8 o  127.847   3.6201   0.0000   0.0000  ?   ?   163.449   9.3875  ?   ?   127.847   3.6201      ?      ? 
1 1 1    9   10    9 o   93.078   0.8560   86.626   1.1330   87.012   2.3271   86.260   2.2082   93.280   1.2391   92.876   1.1813 0.4042816 1.711979 
1 1 1    9   10   10 o   90.124   0.8956   81.209   1.1465   81.576   2.3964   80.873   2.1983   90.319   1.3170   89.929   1.2141 0.3900528 1.791219 
1 1 1    9   10   11 o   8.5891   4.9049   1.2683   0.4530  -0.3961   0.9011   2.9509   0.9110   0.0000   9.4927   17.178   2.4736 -17.17823 9.809714 
1 1 1    9   10   12 o  203.158   2.2850  412.715   6.6169  416.535   13.329  408.949   13.140  204.092   3.2396  202.225   3.2233 1.866837 4.569997 
1 1 1    9   10   13 o   72.354   1.0187   50.171   0.9724   62.256   2.6836   43.303   1.5250   78.903   1.6826   65.805   1.1487 13.09756 2.037304 
1 1 1    9   10   14 f  145.988   1.2183  213.120   2.5298  213.575   5.1096  212.674   5.0106  146.142   1.7378  145.833   1.7079 0.3086243 2.436616 
1 1 1    9   10   15 o  235.832   2.0260  556.170   6.7980  555.485   13.616  556.852   13.576  235.687   2.8710  235.977   2.8593 -0.2897186 4.051953 
1 1 1    9   10   16 o   69.817   0.8602   48.701   0.8547   49.789   1.7923   47.710   1.6339   70.562   1.2588   69.072   1.1728 1.489258 1.720484 
1 1 1    9   10   17 o  118.779   1.1495  141.018   1.9399  139.396   3.7233  142.783   4.0501  118.066   1.5664  119.492   1.6829 -1.425598 2.299048 
1 1 1    9   10   18 o   26.608   1.2361   7.1347   0.4720   6.5554   1.0299   7.6249   0.8714   25.604   1.9378   27.613   1.5352 -2.009636 2.472252 
1 1 1    9   10   19 o  213.364   1.5825  455.236   4.8000  456.511   9.6548  453.976   9.5459  213.661   2.2476  213.067   2.2285 0.5940552 3.165059 
1 1 1    9   10   20 f  140.389   1.2860  197.536   2.5602  207.941   4.9809  186.532   5.2681  144.201   1.7168  136.577   1.9152 7.624878 2.572063 
1 1 1    9   10   21 o   69.000   0.9199   47.607   0.9060   47.957   1.8319   47.264   1.7923   69.251   1.3103   68.749   1.2914 0.5022964 1.839722 
1 1 1    9   10   22 o   57.188   1.0785   32.922   0.8741   35.728   1.6636   29.816   1.8418   59.773   1.3758   54.604   1.6613 5.168640 2.156985 
1 1 1    9   10   23 o  110.351   1.0542  121.316   1.6366  126.820   3.6441  116.829   2.9707  112.614   1.6065  108.087   1.3656 4.527161 2.108474 
1 1 1    9   10   24 o  118.080   1.1864  139.417   1.9951  141.307   4.0303  137.564   3.9511  118.873   1.6833  117.288   1.6724 1.584984 2.372858 
1 1 1    9   10   25 o   15.071   1.9962   2.2671   0.4641   2.3766   0.9803   2.1686   0.8813   15.416   2.9057   14.726   2.7378 0.6898937 3.992363 
1 1 1    9   10   26 o  120.323   1.0886  144.737   1.8629  146.615   3.8223  142.951   3.6342  121.085   1.5682  119.562   1.5102 1.522514 2.177189 
1 1 1    9   10   27 o  102.941   1.1694  105.987   1.7152  106.995   3.3767  104.946   3.4856  103.439   1.6196  102.443   1.6874 0.9956207 2.338837 
1 1 1    9   10   28 o   0.0000   7.4633  -3.9253   0.5512  -3.5253   1.0001  -4.4165   1.2279   0.0000   10.001   0.0000   11.081 0.000000 14.92662 
1 1 1    9   10   29 o   78.145   2.1085   61.127   2.3716   64.455   4.7234   57.771   4.7631   80.284   2.8897   76.007   3.0713 4.276718 4.216994 
1 1 1    9   10   30 f  120.279   4.3319  141.583   6.5202  135.019   9.7935  154.656   19.508  116.198   4.1404  124.361   7.6103 -8.162872 8.663725 
1 1 1    9   10   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10   32 o  130.677   1.3131  170.601   2.4410  183.373   5.0403  158.607   4.7333  135.415   1.8484  125.939   1.8654 9.475998 2.626117 
1 1 1    9   10   33 o  110.922   1.0753  123.038   1.6982  123.364   3.3866  122.711   3.4064  111.069   1.5142  110.775   1.5270 0.2946091 2.150508 
1 1 1    9   10   34 o   79.710   0.9475   63.518   1.0759   64.227   2.2181   62.851   2.0894   80.142   1.3721   79.278   1.3070 0.8634033 1.894992 
1 1 1    9   10   35 o   40.226   1.0782   16.202   0.6232   15.656   1.2873   16.715   1.2081   39.567   1.5946   40.884   1.4517 -1.317013 2.156420 
1 1 1    9   10   36 o   68.206   0.9354   46.516   0.9109   46.046   1.8022   46.997   1.8418   67.857   1.3152   68.554   1.3304 -0.6968842 1.870792 
1 1 1    9   10   37 o   22.261   1.7017   4.9572   0.5644   4.8324   1.1388   5.0799   1.1190   21.983   2.4533   22.539   2.3589 -0.5560474 3.403372 
1 1 1    9   10   38 o   40.446   1.1294   16.358   0.6579   16.349   1.2774   16.369   1.3566   40.434   1.5499   40.458   1.6432 -0.2448273E-01 2.258853 
1 1 1    9   10   39 o   53.264   0.9254   28.371   0.7053   28.331   1.4358   28.410   1.3863   53.227   1.3321   53.301   1.2850 -0.7436371E-01 1.850887 
1 1 1    9   10   40 o   30.318   1.3546   9.1863   0.5987   8.6745   1.1685   9.7242   1.2279   29.453   1.9210   31.184   1.9103 -1.731071 2.709172 
1 1 1    9   10   41 o   40.579   1.0552   16.471   0.6163   16.171   1.2477   16.765   1.2180   40.213   1.5226   40.945   1.4613 -0.7320862 2.110339 
1 1 1    9   10   42 o   81.695   1.0324   66.749   1.2028   66.316   2.4459   67.168   2.3667   81.435   1.4882   81.956   1.4314 -0.5212097 2.064802 
1 1 1    9   10   43 o   3.1859   4.9008  -0.3248   0.3975   0.4060   0.9704  -0.8318   0.6734   6.3718   5.3604   0.0000   8.2059 6.371802 9.801517 
1 1 1    9   10   44 o   69.154   1.0296   47.821   1.0174   46.789   2.0201   48.868   2.0498   68.402   1.4610   69.906   1.4511 -1.503532 2.059158 
1 1 1    9   10   45 o   53.878   1.1343   29.462   0.8493   32.341   1.5349   25.895   1.9013   56.869   1.3338   50.887   1.8350 5.982449 2.268582 
1 1 1    9   10   46 o  100.838   1.1247  101.683   1.6166  101.925   3.2282  101.440   3.2381  100.958   1.5863  100.717   1.5949 0.2405930 2.249450 
1 1 1    9   10   47 o   14.005   2.5184   1.9600   0.5614   2.1488   1.1586   1.7824   1.0893   14.659   3.5274   13.351   3.5953 1.308082 5.036747 
1 1 1    9   10   48 o   67.696   1.0184   45.830   0.9853   45.511   1.9805   46.145   1.9607   67.462   1.4522   67.930   1.4281 -0.4680862 2.036791 
1 1 1    9   10   49 f   63.315   1.3510   40.088   1.2279   39.521   2.4459   40.659   2.4657   62.865   1.9161   63.765   1.9050 -0.8992958 2.701954 
1 1 1    9   10   50 o   46.806   1.4203   21.925   0.9547   22.181   1.8022   21.637   2.0300   47.097   1.8760   46.515   2.1332 0.5817947 2.840701 
1 1 1    9   10   51 o   27.694   2.3920   7.6196   0.9872   6.9119   1.8121   8.4666   2.1686   26.290   3.2460   29.097   3.5143 -2.806896 4.784001 
1 1 1    9   10   52 o   53.052   1.6122   28.126   1.2331   27.638   2.3667   28.658   2.5746   52.571   2.2047   53.533   2.3530 -0.9612656 3.224479 
1 1 1    9   10   53 o   68.485   1.3414   46.905   1.3169   47.185   2.6142   46.621   2.6538   68.691   1.8772   68.279   1.9165 0.4120865 2.682705 
1 1 1    9   10   54 o   27.109   2.2676   7.4567   0.9022   8.4468   1.6933   6.3276   1.9310   29.063   2.7802   25.155   3.5830 3.908501 4.535108 
1 1 1    9   11    0 o  112.891   1.5204  127.444   3.4559  127.444   3.4559  127.444   3.4559  112.891   1.5204  112.891   1.5204 -0.000000 0.000000 
1 1 1    9   11    1 o  116.120   0.9890  134.823   1.6337  132.979   3.2282  136.713   3.3074  115.317   1.3913  116.924   1.4059 -1.607475 1.977943 
1 1 1    9   11    2 o   94.981   1.1133   90.408   1.4993   93.647   2.8618   86.844   3.1490   96.771   1.4675   93.190   1.6745 3.581223 2.226547 
1 1 1    9   11    3 f   48.023   0.8889   23.065   0.6115   23.786   1.2279   22.350   1.2180   48.770   1.2430   47.276   1.2711 1.494961 1.777859 
1 1 1    9   11    4 o  152.370   1.3711  232.165   2.9731  232.508   5.9811  231.825   5.9117  152.482   1.9488  152.258   1.9291 0.2242126 2.742130 
1 1 1    9   11    5 o  185.016   1.4668  342.308   3.8593  341.712   7.6744  342.910   7.7635  184.855   2.0643  185.178   2.0845 -0.3238068 2.933640 
1 1 1    9   11    6 o   55.054   0.9767   30.308   0.7698   29.430   1.5250   31.202   1.5547   54.249   1.3878   55.859   1.3747 -1.609802 1.953374 
1 1 1    9   11    7 o   88.877   1.0625   78.974   1.3464   80.863   2.7331   77.140   2.6538   89.924   1.5070   87.829   1.4980 2.094650 2.124900 
1 1 1    9   11    8 o   60.803   0.9032   36.663   0.7729   40.016   1.7626   34.044   1.3764   63.258   1.3782   58.348   1.1678 4.910263 1.806442 
1 1 1    9   11    9 f   16.739   1.7555   2.7669   0.4332   3.0499   1.0398   2.5647   0.7427   17.464   2.7589   16.015   2.1715 1.449327 3.510992 
1 1 1    9   11   10 o  106.013   1.0660  112.406   1.6090  110.897   3.2480  113.888   3.1886  105.308   1.5310  106.718   1.4836 -1.410454 2.131925 
1 1 1    9   11   11 o   12.772   2.3807   1.6083   0.4785   1.8617   1.1091   1.4160   0.8417   13.644   3.5915   11.900   3.1260 1.744473 4.761441 
1 1 1    9   11   12 f  109.582   1.1098  120.092   1.7270  120.324   3.3074  119.839   3.6144  109.692   1.4974  109.471   1.6386 0.2213974 2.219689 
1 1 1    9   11   13 o   31.436   1.1957   9.8916   0.5351   9.8034   1.2081   9.9618   0.9605   31.310   1.8732   31.562   1.4866 -0.2519989 2.391426 
1 1 1    9   11   14 o  141.015   1.3123  198.831   2.6329  200.029   5.3770  197.682   5.1592  141.432   1.8883  140.599   1.8229 0.8321381 2.624623 
1 1 1    9   11   15 f  118.714   1.2228  140.923   2.0504  141.040   4.4363  140.822   3.8124  118.760   1.8533  118.669   1.5956 0.9175873E-01 2.445532 
1 1 1    9   11   16 o   63.055   1.0681   39.364   0.9438   43.105   2.1983   36.550   1.6537   65.655   1.6533   60.456   1.3526 5.198116 2.136109 
1 1 1    9   11   17 o   52.861   1.0888   27.898   0.8111   28.351   1.8319   27.539   1.4557   53.245   1.6934   52.477   1.3691 0.7680435 2.177580 
1 1 1    9   11   18 o  116.874   1.2760  136.497   2.1108  138.030   4.5452  135.168   3.9412  117.486   1.9187  116.262   1.6828 1.224312 2.552078 
1 1 1    9   11   19 o  127.546   1.1535  162.593   2.0476  163.400   4.6739  161.964   3.6441  127.828   1.8153  127.265   1.4237 0.5628738 2.307034 
1 1 1    9   11   20 o   62.964   0.9451   39.657   0.8392   39.511   1.8518   39.778   1.5349   62.857   1.4561   63.070   1.2053 -0.2123184 1.890232 
1 1 1    9   11   21 o  100.150   1.2468   98.989   1.7526  113.482   4.0501   87.933   3.0896  106.528   1.8843   93.773   1.6331 12.75494 2.493528 
1 1 1    9   11   22 o  101.854   1.1594  103.744   1.6834  104.371   3.3569  103.114   3.3767  102.162   1.6299  101.545   1.6493 0.6173553 2.318792 
1 1 1    9   11   23 o  114.244   1.1428  130.526   1.8591  131.623   3.6936  129.415   3.7431  114.727   1.5986  113.760   1.6334 0.9664536 2.285530 
1 1 1    9   11   24 o   38.187   1.5556   15.177   0.8047   17.765   1.4061   11.715   1.8815   42.148   1.6363   34.227   2.6462 7.921928 3.111290 
1 1 1    9   11   25 o   84.296   1.3665   65.878   1.5287   99.113   4.3174   47.660   2.3667   99.556   2.1452   69.036   1.6933 30.51917 2.733018 
1 1 1    9   11   26 o   63.109   4.4256   39.802   3.4166   39.758   5.0205   39.897   10.695   63.054   3.8628   63.164   7.9637 -0.1098366 8.851103 
1 1 1    9   11   27 o  134.274   4.1299  174.220   7.4055  207.544   20.221  154.963   11.685  144.064   6.8549  124.484   4.6080 19.58002 8.259730 
1 1 1    9   11   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11   29 o   67.852   1.0935   45.947   1.0521   47.225   2.2974   44.868   1.9409   68.720   1.6517   66.983   1.4334 1.736702 2.186958 
1 1 1    9   11   30 o  121.329   1.1459  147.126   1.9658  148.387   4.2283  146.031   3.6738  121.814   1.7234  120.843   1.5106 0.9712372 2.291722 
1 1 1    9   11   31 o   28.201   1.5372   8.0987   0.6119   7.0307   1.3962   8.9320   1.0893   26.515   2.5137   29.886   1.7699 -3.370918 3.074322 
1 1 1    9   11   32 o   89.347   1.2600   79.919   1.6003   78.199   3.3668   81.477   3.0499   88.430   1.8836   90.265   1.6739 -1.834244 2.519910 
1 1 1    9   11   33 o   89.888   1.0516   80.661   1.3402   82.992   2.8816   78.635   2.5053   91.100   1.5681   88.676   1.4015 2.423599 2.103124 
1 1 1    9   11   34 o   34.973   1.3153   12.186   0.6571   12.655   1.4854   11.814   1.1784   35.574   2.0298   34.371   1.6735 1.203377 2.630696 
1 1 1    9   11   35 o   56.574   1.0623   31.904   0.8493   33.054   1.9013   30.975   1.5349   57.493   1.6304   55.655   1.3622 1.837868 2.124569 
1 1 1    9   11   36 o   6.7347   3.9880   0.4473   0.5295   0.5149   1.2279   0.3961   0.9308   7.1758   6.0258   6.2936   5.2256 0.8822103 7.976014 
1 1 1    9   11   37 o   82.576   1.0906   67.995   1.2768   71.040   2.7727   65.395   2.3667   84.285   1.6291   80.867   1.4503 3.417671 2.181112 
1 1 1    9   11   38 o   15.907   2.2821   2.4893   0.5551   2.9311   1.2972   2.1587   0.9704   17.120   3.4424   14.693   2.9968 2.427892 4.564118 
1 1 1    9   11   39 o   42.195   1.1110   17.801   0.6690   17.854   1.4557   17.755   1.2378   42.254   1.6888   42.137   1.4440 0.1173401 2.221974 
1 1 1    9   11   40 o   13.515   2.8326   1.8321   0.6149   1.7626   1.3368   1.8914   1.1388   13.276   4.3289   13.753   3.6546 -0.4762707 5.665268 
1 1 1    9   11   41 o   66.476   1.0625   44.295   0.9996   42.907   2.1587   45.492   1.8617   65.504   1.6276   67.447   1.3662 -1.943970 2.124993 
1 1 1    9   11   42 o   13.556   2.9249   1.8138   0.6302   2.0201   1.4953   1.6636   1.0893   14.213   4.5363   12.898   3.6937 1.314912 5.849895 
1 1 1    9   11   43 o   58.583   1.1318   34.280   0.9411   34.807   2.0597   33.837   1.7329   58.997   1.7205   58.169   1.4710 0.8282509 2.263586 
1 1 1    9   11   44 o   21.525   2.1644   4.7430   0.6626   4.1095   1.6042   5.1889   1.1289   20.272   3.6314   22.779   2.3560 -2.507174 4.328757 
1 1 1    9   11   45 o   81.308   1.1929   65.827   1.3609   68.643   3.0995   63.623   2.4261   82.851   1.8498   79.764   1.5066 3.087364 2.385716 
1 1 1    9   11   46 o   87.464   1.2249   76.553   1.5165   75.803   3.2777   77.199   2.8222   87.065   1.8624   87.863   1.5916 -0.7981796 2.449848 
1 1 1    9   11   47 o   85.416   1.2122   72.787   1.4615   74.862   3.2381   71.079   2.6637   86.523   1.8514   84.309   1.5652 2.214302 2.424398 
1 1 1    9   11   48 o   33.145   1.6470   11.179   0.7492   10.061   1.8319   11.952   1.2675   31.719   2.7671   34.572   1.7870 -2.853125 3.293936 
1 1 1    9   11   49 o   39.792   1.4454   15.839   0.8192   15.784   1.8418   15.883   1.4755   39.730   2.2540   39.854   1.8100 -0.1244278 2.890795 
1 1 1    9   11   50 o   50.540   1.3037   25.691   0.9273   24.330   2.0795   26.786   1.6735   49.326   2.0647   51.755   1.5923 -2.429535 2.607367 
1 1 1    9   11   51 o   40.562   1.1508   16.453   0.6734   16.349   1.3467   16.557   1.3467   40.434   1.6324   40.690   1.6225 -0.2563362 2.301579 
1 1 1    9   11   52 o   27.120   2.0942   7.4009   0.8152   7.0703   1.9211   7.6447   1.4160   26.590   3.3956   27.649   2.4520 -1.058905 4.188354 
1 1 1    9   12    0 o  118.062   1.8434  139.386   4.3868  139.386   4.3868  139.386   4.3868  118.062   1.8434  118.062   1.8434 -0.000000 0.000000 
1 1 1    9   12    1 o   36.872   0.8180   13.595   0.4332   13.804   0.8714   13.388   0.8615   37.154   1.1548   36.590   1.1589 0.5639839 1.636015 
1 1 1    9   12    2 o   39.222   0.9906   15.877   0.5363   11.318   1.1190   20.072   1.0299   33.643   1.6238   44.802   1.1350 -11.15908 1.981146 
1 1 1    9   12    3 o   99.478   0.9700   98.962   1.3737   99.153   2.7133   98.767   2.7826   99.575   1.3532   99.381   1.3902 0.1941071 1.940083 
1 1 1    9   12    4 o  116.019   0.9466  134.593   1.5619  133.197   3.0896  136.019   3.1589  115.411   1.3308  116.627   1.3465 -1.216255 1.893175 
1 1 1    9   12    5 o  127.332   1.0089  162.125   1.8269  163.657   3.6837  160.617   3.6243  127.928   1.4317  126.735   1.4219 1.193748 2.017831 
1 1 1    9   12    6 o   37.497   1.0992   14.076   0.5940   13.487   1.2081   14.646   1.1685   36.725   1.6095   38.270   1.4974 -1.544888 2.198325 
1 1 1    9   12    7 o   90.393   1.0431   81.708   1.3440   81.814   2.7232   81.606   2.6538   90.451   1.4930   90.336   1.4571 0.1150208 2.086210 
1 1 1    9   12    8 o   49.130   0.9387   24.143   0.6459   24.093   1.4755   24.182   1.1487   49.084   1.4807   49.175   1.1544 -0.9069824E-01 1.877495 
1 1 1    9   12    9 o   69.342   1.0154   48.046   1.0016   48.769   2.1290   47.403   1.8914   69.835   1.5080   68.850   1.3601 0.9853516 2.030780 
1 1 1    9   12   10 o   24.894   1.9416   6.7874   0.6320   4.1491   1.5250   8.6547   1.0794   20.369   3.4510   29.419   1.7806 -9.049517 3.883252 
1 1 1    9   12   11 o  160.749   1.5479  258.559   3.5400  268.642   7.0406  248.362   7.1198  163.903   2.1339  157.595   2.2429 6.307999 3.095855 
1 1 1    9   12   12 o  125.509   1.3056  157.408   2.3238  159.617   4.9413  155.448   4.3868  126.340   1.9407  124.679   1.7470 1.660805 2.611153 
1 1 1    9   12   13 o   91.515   0.8907   83.755   1.1544   83.665   2.4558   83.834   2.1785   91.469   1.3327   91.561   1.1820 -0.9197235E-01 1.781384 
1 1 1    9   12   14 o   19.536   1.6418   3.7988   0.4670   3.9412   1.0992   3.6936   0.8120   19.852   2.5983   19.219   2.0077 0.6336136 3.283584 
1 1 1    9   12   15 o   62.826   0.8188   39.475   0.7301   39.402   1.5547   39.540   1.3764   62.771   1.2264   62.881   1.0851 -0.1103287 1.637534 
1 1 1    9   12   16 o   84.592   1.1587   71.339   1.3505   72.971   3.2183   70.159   2.3271   85.423   1.8634   83.761   1.3778 1.662270 2.317451 
1 1 1    9   12   17 o   76.752   1.6277   0.0000   0.0000  ?   ?    58.909   2.5251  ?   ?    76.752   1.6277      ?      ? 
1 1 1    9   12   18 o  122.768   1.3421  150.810   2.3396  148.833   4.9017  152.616   4.4759  121.997   1.9927  123.538   1.7985 -1.540604 2.684239 
1 1 1    9   12   19 o   53.929   1.0861   29.090   0.8070   29.044   1.9310   29.123   1.3863   53.892   1.7627   53.966   1.2695 -0.7345200E-01 2.172268 
1 1 1    9   12   20 o   77.119   1.0577   59.310   1.1473   61.078   2.5746   57.889   2.0696   78.152   1.6302   76.085   1.3481 2.067314 2.115395 
1 1 1    9   12   21 o   94.089   3.4299   88.370   4.6574   85.923   8.7240   91.171   9.9915   92.695   4.5920   95.484   5.0961 -2.788986 6.859786 
1 1 1    9   12   22 f   80.170   4.4862   64.681   5.2456   74.110   10.427   55.137   10.556   86.087   5.8570   74.254   6.7969 11.83292 8.972315 
1 1 1    9   12   23 o  124.718   7.4700  155.547   19.191  155.547   19.191  ?   ?   124.718   7.4700  ?   ?       ?      ? 
1 1 1    9   12   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12   25 f   28.417   1.5380   8.0688   0.6390   8.1893   1.3566   7.9615   1.2081   28.617   2.2795   28.216   2.0652 0.4007435 3.075930 
1 1 1    9   12   26 o   6.3451   4.0893   0.4400   0.5115   0.2179   1.0695   0.6437   0.9803   4.6675   6.6785   8.0228   4.7208 -3.355348 8.178525 
1 1 1    9   12   27 o  138.559   1.2615  191.907   2.4867  196.622   5.0898  187.403   4.8621  140.222   1.8033  136.895   1.7645 3.326797 2.522961 
1 1 1    9   12   28 o   12.626   2.6276   1.6009   0.5340   1.9706   1.1091   1.2576   1.0299   14.038   3.5112   11.214   3.9100 2.823429 5.255176 
1 1 1    9   12   29 o   64.490   0.9669   41.590   0.8912   41.709   1.7824   41.471   1.7824   64.582   1.3655   64.398   1.3694 0.1842575 1.933859 
1 1 1    9   12   30 o   50.940   0.9329   25.947   0.6807   26.192   1.3764   25.707   1.3467   51.178   1.3275   50.702   1.3111 0.4762650 1.865857 
1 1 1    9   12   31 o   73.665   0.9840   54.265   1.0348   54.513   2.0696   54.018   2.0696   73.833   1.3885   73.497   1.3947 0.3360596 1.968035 
1 1 1    9   12   32 o   31.160   1.2895   9.7120   0.5832   9.6449   1.2180   9.7737   1.1190   31.056   1.9027   31.263   1.7411 -0.2065678 2.579084 
1 1 1    9   12   33 o   56.899   0.9460   32.382   0.7697   31.985   1.5646   32.767   1.5151   56.555   1.3667   57.243   1.3084 -0.6874390 1.892062 
1 1 1    9   12   34 o   32.021   1.2198   10.257   0.5669   9.7737   1.1289   10.744   1.1388   31.263   1.7561   32.778   1.6934 -1.515331 2.439558 
1 1 1    9   12   35 o   52.938   1.0082   28.017   0.7648   28.737   1.5547   27.321   1.5052   53.607   1.4310   52.269   1.4205 1.337460 2.016325 
1 1 1    9   12   36 o   48.081   1.2114   23.485   0.8176   26.618   1.5250   19.864   1.7626   51.592   1.4573   44.569   1.9354 7.023010 2.422702 
1 1 1    9   12   37 o   27.814   1.4490   7.7516   0.5892   8.5854   1.1883   6.9317   1.1685   29.301   1.9620   26.328   2.1327 2.972736 2.897939 
1 1 1    9   12   38 o   26.384   1.4244   6.9855   0.5492   6.4465   1.1289   7.4961   1.0695   25.390   2.1334   27.379   1.8880 -1.989153 2.848861 
1 1 1    9   12   39 o   56.140   1.0680   31.526   0.8589   31.044   1.7428   31.995   1.6933   55.717   1.5426   56.564   1.4775 -0.8466530 2.136067 
1 1 1    9   12   40 o  101.754   1.1318  103.539   1.6410  103.520   3.2381  103.559   3.3272  101.745   1.5790  101.764   1.6218 -0.1946259E-01 2.263559 
1 1 1    9   12   41 o   54.439   1.1097   29.641   0.8664   29.143   1.7428   30.133   1.7230   53.984   1.5908   54.894   1.5476 -0.9095001 2.219370 
1 1 1    9   12   42 o   23.321   1.7098   5.4717   0.5888   4.8423   1.2081   6.0702   1.1487   22.005   2.5923   24.638   2.2302 -2.632549 3.419641 
1 1 1    9   12   43 o  100.784   1.1339  101.575   1.6289  101.737   3.2381  101.410   3.2777  100.865   1.5926  100.703   1.6145 0.1621246 2.267784 
1 1 1    9   12   44 o   30.735   1.2406   9.4423   0.5538   9.5756   1.1487   9.3182   1.0695   30.945   1.8035   30.526   1.7042 0.4188404 2.481274 
1 1 1    9   12   45 o   57.722   1.1721   33.318   0.9704   32.628   1.9310   34.015   1.9508   57.121   1.6659   58.322   1.6491 -1.200878 2.344117 
1 1 1    9   12   46 o   34.750   1.2431   12.075   0.6263   11.913   1.2477   12.239   1.2576   34.515   1.7625   34.985   1.7534 -0.4701881 2.486137 
1 1 1    9   12   47 o   23.090   1.8791   5.3243   0.6462   5.4661   1.3764   5.1988   1.2180   23.380   2.7785   22.801   2.5305 0.5789566 3.758171 
1 1 1    9   12   48 o   44.568   1.2030   19.869   0.7723   19.508   1.5646   20.221   1.5250   44.168   1.7370   44.967   1.6648 -0.7998810 2.406013 
1 1 1    9   12   49 o   73.330   1.1289   53.778   1.1833   53.107   2.3766   54.443   2.3568   72.874   1.6128   73.786   1.5801 -0.9115143 2.257820 
1 1 1    9   12   50 o   30.010   1.5946   9.0015   0.6995   7.7833   1.3467   10.318   1.4557   27.899   2.3174   32.122   2.1911 -4.223572 3.189208 
1 1 1    9   13    0 o   45.395   1.2693   20.607   1.1685   20.607   1.1685   20.607   1.1685   45.395   1.2693   45.395   1.2693 -0.000000 0.000000 
1 1 1    9   13    1 o   78.446   1.0132   61.867   1.1240   56.671   2.3568   66.604   2.1488   75.280   1.5494   81.611   1.3061 -6.330559 2.026416 
1 1 1    9   13    2 o  159.562   1.2511  254.631   2.8339  253.700   5.8622  255.502   5.4859  159.279   1.8297  159.844   1.7069 -0.5647430 2.502284 
1 1 1    9   13    3 o   64.978   0.7572   42.245   0.6995   41.669   1.4557   42.778   1.3467   64.552   1.1178   65.405   1.0215 -0.8534164 1.514300 
1 1 1    9   13    4 o   78.808   0.8762   62.097   0.9795   62.296   2.0795   61.920   1.8518   78.928   1.3065   78.689   1.1680 0.2387390 1.752469 
1 1 1    9   13    5 o   75.987   0.9733   57.720   1.0523   58.177   2.2082   57.305   2.0102   76.274   1.4341   75.700   1.3163 0.5733948 1.946595 
1 1 1    9   13    6 o   82.353   0.8651   67.803   1.0144   68.584   2.0795   67.059   1.9805   82.815   1.2461   81.890   1.2004 0.9258804 1.730287 
1 1 1    9   13    7 o   40.960   0.9673   17.037   0.5490   15.052   1.2477   18.597   0.9803   38.796   1.5760   43.124   1.1221 -4.327446 1.934628 
1 1 1    9   13    8 o   44.568   0.9827   19.818   0.6256   20.587   1.3467   19.151   1.1685   45.373   1.4606   43.762   1.3153 1.610867 1.965494 
1 1 1    9   13    9 o   33.906   1.0727   11.444   0.5181   12.012   1.1685   10.992   0.9308   34.658   1.6466   33.154   1.3753 1.504093 2.145409 
1 1 1    9   13   10 o  153.471   1.4855  234.320   3.1974  247.491   7.2288  223.874   5.7335  157.318   2.2810  149.624   1.9039 7.694351 2.971097 
1 1 1    9   13   11 o   74.331   0.9755   55.368   1.0238   53.859   2.2181   56.662   1.9013   73.389   1.4960   75.274   1.2525 -1.885056 1.951062 
1 1 1    9   13   12 o   30.237   1.2587   9.2081   0.5401   8.6349   1.2180   9.6647   0.9704   29.385   2.0041   31.088   1.5235 -1.702980 2.517422 
1 1 1    9   13   13 o   10.742   3.0687   1.1787   0.5395   1.0100   1.2477   1.3071   0.9506   10.050   4.9757   11.433   3.5929 -1.382823 6.137299 
1 1 1    9   13   14 o   64.624   3.7903   42.430   3.4683   46.165   6.1395   37.580   7.9714   67.945   4.3770   61.302   6.1893 6.642616 7.580615 
1 1 1    9   13   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13   16 o  102.015   4.2886  104.426   6.3168  125.127   13.032   84.953   12.259  111.860   5.6807   92.170   6.4263 19.69028 8.577152 
1 1 1    9   13   17 o  174.306   6.2452   0.0000   0.0000  ?   ?   303.826   22.162  ?   ?   174.306   6.2452      ?      ? 
1 1 1    9   13   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13   19 o  107.817   3.6310   0.0000   0.0000  ?   ?   116.244   7.9615  ?   ?   107.817   3.6310      ?      ? 
1 1 1    9   13   20 o   74.578   1.1745   55.480   1.2012   54.800   2.0498   56.444   2.9014   74.027   1.3718   75.129   1.9068 -1.102066 2.348934 
1 1 1    9   13   21 o   27.826   1.3914   7.7415   0.5668   7.5753   1.1190   7.9120   1.1487   27.523   1.9628   28.128   1.9727 -0.6049805 2.782802 
1 1 1    9   13   22 o   73.392   0.9784   53.868   1.0248   54.305   2.0300   53.423   2.0696   73.692   1.3647   73.091   1.4023 0.6004181 1.956765 
1 1 1    9   13   23 f   15.186   2.7246   2.3777   0.6396   1.7329   1.3467   2.9608   1.2180   13.164   4.3849   17.207   3.2351 -4.042984 5.449144 
1 1 1    9   13   24 o   43.420   1.1906   18.855   0.7451   18.537   1.4953   19.171   1.4854   43.055   1.7028   43.785   1.6646 -0.7297974 2.381231 
1 1 1    9   13   25 o   93.943   1.0596   88.130   1.4138   90.706   3.0004   85.834   2.6736   95.240   1.5624   92.647   1.4319 2.593048 2.119262 
1 1 1    9   13   26 o  118.134   1.1075  139.395   1.8558  142.793   3.9313  136.356   3.5154  119.496   1.6338  116.772   1.4956 2.724266 2.214983 
1 1 1    9   13   27 o   38.749   1.1459   14.984   0.6390   15.685   1.3566   14.358   1.2081   39.605   1.6772   37.893   1.5619 1.712215 2.291844 
1 1 1    9   13   28 o   12.949   3.1295   1.6673   0.6632   1.7824   1.4854   1.5745   1.1982   13.351   4.7263   12.548   4.1035 0.8029413 6.259099 
1 1 1    9   13   29 o   72.456   1.0599   52.362   1.0824   53.909   2.4162   51.106   1.9607   73.423   1.6274   71.489   1.3584 1.933861 2.119811 
1 1 1    9   13   30 o   72.375   0.9830   52.350   1.0121   53.008   2.1389   51.760   1.9211   72.806   1.4544   71.944   1.3229 0.8619614 1.966065 
1 1 1    9   13   31 o   84.460   0.9849   71.307   1.1843   72.169   2.4558   70.505   2.2875   84.952   1.4333   83.967   1.3512 0.9848557 1.969826 
1 1 1    9   13   32 o   12.247   3.1940   1.7064   0.5850   0.6932   1.2378   2.6142   1.1091   8.3257   5.5703   16.169   3.1273 -7.842923 6.388082 
1 1 1    9   13   33 o   28.591   1.4563   8.1764   0.6070   8.1398   1.2873   8.2091   1.1487   28.530   2.1733   28.652   1.9390 -0.1212234 2.912504 
1 1 1    9   13   34 o   32.346   1.3452   10.491   0.6313   9.4865   1.2675   11.487   1.2576   30.800   1.9931   33.892   1.8071 -3.091997 2.690412 
1 1 1    9   13   35 o   56.645   1.0342   32.073   0.8389   31.113   1.6438   33.074   1.7131   55.779   1.4545   57.510   1.4706 -1.730679 2.068406 
1 1 1    9   13   36 o   25.474   1.6155   6.5032   0.6065   5.9513   1.2180   7.0505   1.2081   24.395   2.3802   26.553   2.1850 -2.157421 3.231060 
1 1 1    9   13   37 o   58.466   1.0295   34.189   0.8613   33.837   1.7527   34.530   1.6933   58.169   1.4876   58.762   1.4236 -0.5928001 2.058980 
1 1 1    9   13   38 o   79.773   1.0329   63.636   1.1758   63.445   2.3271   63.831   2.3766   79.652   1.4476   79.894   1.4737 -0.2420578 2.065787 
1 1 1    9   13   39 o   62.782   1.0935   39.416   0.9828   39.154   1.9607   39.679   1.9706   62.573   1.5476   62.991   1.5452 -0.4179764 2.186929 
1 1 1    9   13   40 o   41.807   1.1872   17.489   0.7154   16.903   1.4458   18.062   1.4160   41.114   1.7222   42.499   1.6345 -1.385643 2.374347 
1 1 1    9   13   41 o   18.875   2.4738   3.5665   0.7203   3.8916   1.4557   3.2480   1.4259   19.727   3.3970   18.022   3.5971 1.705076 4.947587 
1 1 1    9   13   42 o   33.750   1.2540   11.393   0.6139   10.833   1.2180   11.962   1.2378   32.914   1.8010   34.586   1.7454 -1.672405 2.507993 
1 1 1    9   13   43 o   31.046   1.5903   9.6450   0.7226   9.3974   1.4755   9.8826   1.4160   30.655   2.3188   31.437   2.1769 -0.7814541 3.180520 
1 1 1    9   13   44 o   52.203   1.1076   27.267   0.8291   26.529   1.6834   27.984   1.6339   51.506   1.6091   52.900   1.5224 -1.394226 2.215134 
1 1 1    9   13   45 o   30.713   1.5855   9.4682   0.7090   8.8627   1.4854   10.021   1.3566   29.770   2.3981   31.656   2.0748 -1.886126 3.171056 
1 1 1    9   13   46 o   36.877   1.2519   13.601   0.6684   13.269   1.3368   13.933   1.3368   36.427   1.7909   37.327   1.7497 -0.8995628 2.503768 
1 1 1    9   13   47 o   11.982   3.4577   1.4488   0.6991   1.2675   1.4656   1.6141   1.3368   11.258   5.2736   12.705   4.4735 -1.446327 6.915460 
1 1 1    9   13   48 o   14.993   6.7702   2.1333   1.8089   3.4262   4.6739   1.3170   2.9509   18.510   9.9507   11.476   9.1828 7.033936 13.54035 
1 1 1    9   14    0 o   80.653   2.8829   65.049   4.7333   65.049   4.7333   65.049   4.7333   80.653   2.8829   80.653   2.8829 -0.000000 0.000000 
1 1 1    9   14    1 o   82.827   2.6270   68.194   2.8768   66.950   4.5947   70.277   7.6942   81.823   2.7611   83.832   4.4699 -2.008522 5.253930 
1 1 1    9   14    2 o  126.401   3.1268  158.881   5.6358  148.665   10.279  171.282   12.477  121.928   4.1446  130.875   4.6830 -8.946533 6.253668 
1 1 1    9   14    3 o  100.133   2.4221  101.509   3.3785  109.511   6.0603   91.429   7.6348  104.647   2.8566   95.618   3.9123 9.028893 4.844158 
1 1 1    9   14    4 f   96.541   3.9158   93.201   7.7140   93.201   7.7140  ?   ?    96.541   3.9158  ?   ?       ?      ? 
1 1 1    9   14    5 o  119.380   3.8691  142.515   9.3875  142.515   9.3875  ?   ?   119.380   3.8691  ?   ?       ?      ? 
1 1 1    9   14    6 o  104.304   2.9602  107.141   4.1226  101.727   6.6148  116.096   10.942  100.860   3.2276  107.748   4.9634 -6.887749 5.920476 
1 1 1    9   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14   11 o   92.450   1.6057   86.033   2.0827   90.647   3.8025   80.447   4.6046   95.209   1.9764   89.692   2.5312 5.516182 3.211410 
1 1 1    9   14   12 o   61.478   1.2201   37.748   1.0614   38.293   2.3568   37.302   1.9310   61.881   1.8758   61.076   1.5609 0.8053589 2.440301 
1 1 1    9   14   13 o   57.179   1.6966   33.558   1.3164   28.321   3.1193   37.382   2.2776   53.217   2.8541   61.140   1.8350 -7.923115 3.393142 
1 1 1    9   14   14 o   32.659   1.8353   10.620   0.8659   10.259   1.5448   11.081   1.9706   32.029   2.3270   33.288   2.8389 -1.258320 3.670675 
1 1 1    9   14   15 o   53.955   1.2165   29.156   0.9311   29.608   1.7131   28.618   2.0399   54.413   1.5520   53.496   1.8738 0.9176598 2.433075 
1 1 1    9   14   16 o   53.421   0.9493   28.550   0.7243   28.232   1.5052   28.846   1.3962   53.134   1.3980   53.708   1.2845 -0.5746307 1.898501 
1 1 1    9   14   17 o  114.322   1.1373  130.680   1.8515  133.237   3.7431  128.177   3.6639  115.428   1.6102  113.215   1.6067 2.213104 2.274678 
1 1 1    9   14   18 o   29.601   1.3817   8.8239   0.5879   8.1398   1.2774   9.4073   1.0893   28.530   2.1571   30.671   1.7271 -2.141005 2.763344 
1 1 1    9   14   19 o   93.418   1.0006   87.269   1.3319   87.567   2.6736   86.973   2.6538   93.577   1.4178   93.259   1.4121 0.3180008 2.001101 
1 1 1    9   14   20 o   73.554   0.9551   54.100   1.0026   55.057   2.0201   53.156   1.9904   74.201   1.3490   72.908   1.3524 1.292419 1.910195 
1 1 1    9   14   21 o   57.818   1.0300   33.237   0.8401   35.332   1.9013   31.579   1.5052   59.441   1.5783   56.195   1.3236 3.245552 2.059903 
1 1 1    9   14   22 f   61.516   0.9856   37.849   0.8654   37.649   1.7923   38.035   1.6735   61.359   1.4436   61.673   1.3422 -0.3139000 1.971105 
1 1 1    9   14   23 o   80.383   0.9376   64.486   1.0623   66.069   2.3469   63.177   1.9409   81.283   1.4310   79.484   1.2117 1.798569 1.875119 
1 1 1    9   14   24 o   15.044   2.3752   2.2533   0.5595   2.5647   1.1982   1.9805   1.0497   16.015   3.3835   14.073   3.3343 1.941795 4.750335 
1 1 1    9   14   25 o   27.526   1.5058   7.5974   0.6048   7.2585   1.2774   7.9021   1.1487   26.942   2.2747   28.111   1.9738 -1.169174 3.011678 
1 1 1    9   14   26 o   34.227   1.3372   11.737   0.6625   11.259   1.3764   12.180   1.2774   33.554   1.9919   34.900   1.7845 -1.345310 2.674350 
1 1 1    9   14   27 o   29.044   1.3266   8.4414   0.5617   8.6448   1.0992   8.2289   1.1487   29.402   1.8133   28.686   1.9368 0.7159843 2.653131 
1 1 1    9   14   28 o   53.221   1.0289   28.330   0.7847   28.727   1.5547   27.925   1.5844   53.597   1.4312   52.844   1.4784 0.7535553 2.057708 
1 1 1    9   14   29 o   30.832   1.4780   9.5070   0.6652   9.4865   1.3764   9.5261   1.2873   30.800   2.1588   30.864   2.0194 -0.6423187E-01 2.956060 
1 1 1    9   14   30 o   32.006   1.2766   10.237   0.5938   10.714   1.2180   9.7836   1.1586   32.733   1.8104   31.279   1.8002 1.454153 2.553136 
1 1 1    9   14   31 o   28.451   1.6358   8.1289   0.6775   7.6843   1.4557   8.5161   1.2675   27.721   2.5118   29.182   2.0964 -1.461794 3.271698 
1 1 1    9   14   32 o   28.798   1.7231   8.2906   0.7192   8.3180   1.6141   8.2685   1.2972   28.841   2.6743   28.755   2.1735 0.8596420E-01 3.446129 
1 1 1    9   14   33 o   47.724   1.1654   22.772   0.7983   22.865   1.6636   22.686   1.5349   47.817   1.7090   47.630   1.5849 0.1867447 2.330780 
1 1 1    9   14   34 o   42.077   1.3435   17.738   0.7955   17.458   1.8319   17.953   1.4061   41.783   2.1376   42.371   1.6280 -0.5883522 2.686940 
1 1 1    9   14   35 o   43.630   1.2814   19.029   0.8068   18.319   1.5844   19.765   1.6438   42.801   1.8125   44.458   1.8118 -1.656845 2.562751 
1 1 1    9   14   36 o   73.697   1.0628   54.315   1.1190   53.701   2.2379   54.929   2.2379   73.281   1.5114   74.114   1.4947 -0.8330765 2.125671 
1 1 1    9   14   37 o   18.891   2.5053   3.5757   0.7289   3.4361   1.5250   3.7035   1.3962   18.537   3.7367   19.244   3.3381 -0.7076645 5.010606 
1 1 1    9   14   38 o   35.980   1.3378   12.952   0.6981   12.358   1.3962   13.546   1.3962   35.154   1.9327   36.806   1.8503 -1.651325 2.675632 
1 1 1    9   14   39 o   44.341   1.2514   19.654   0.7974   19.805   1.6834   19.518   1.5151   44.503   1.8528   44.179   1.6827 0.3238220 2.502832 
1 1 1    9   14   40 o   24.642   1.6630   6.1196   0.5993   5.5255   1.2774   6.6445   1.1289   23.506   2.5760   25.777   2.1038 -2.270481 3.325946 
1 1 1    9   14   41 o   29.704   1.6686   8.9107   0.7200   7.4961   1.4755   10.259   1.4061   27.379   2.5735   32.029   2.1246 -4.650459 3.337231 
1 1 1    9   14   42 f   16.139   2.4320   2.6363   0.6065   3.1886   1.2081   2.0795   1.2180   17.857   3.1117   14.420   3.7385 3.436090 4.864053 
1 1 1    9   14   43 o   53.234   1.2376   28.369   0.9450   27.459   1.9409   29.232   1.8418   52.402   1.8203   54.067   1.6773 -1.664848 2.475242 
1 1 1    9   14   44 o   41.538   1.2668   17.258   0.7599   16.983   1.5349   17.527   1.5052   41.210   1.8220   41.866   1.7606 -0.6555862 2.533638 
1 1 1    9   14   45 o   34.227   1.7852   11.701   0.8948   12.190   1.8617   11.249   1.7230   34.914   2.5714   33.540   2.4771 1.374252 3.570459 
1 1 1    9   15    0 o   78.330   1.3661   61.355   2.1587   61.355   2.1587   61.355   2.1587   78.330   1.3661   78.330   1.3661 -0.000000 0.000000 
1 1 1    9   15    1 o  129.211   1.1307  167.077   2.0611  165.340   4.4462  168.579   3.8421  128.585   1.7174  129.838   1.4713 -1.253021 2.261443 
1 1 1    9   15    2 o   59.532   0.8555   35.353   0.7172   36.322   1.6042   34.569   1.2972   60.268   1.3165   58.796   1.0930 1.472092 1.711090 
1 1 1    9   15    3 o   20.814   1.2661   4.3326   0.3887   4.3769   0.7724   4.2877   0.7823   20.921   1.7710   20.707   1.8099 0.2140923 2.532210 
1 1 1    9   15    4 o   36.788   0.9301   13.567   0.4877   13.962   0.9110   13.111   1.0497   37.366   1.1998   36.209   1.4215 1.157467 1.860176 
1 1 1    9   15    5 o   55.056   0.8264   30.239   0.6422   29.539   1.1685   31.094   1.4259   54.350   1.0645   55.762   1.2643 -1.411915 1.652770 
1 1 1    9   15    6 o   53.701   0.7936   28.832   0.6088   28.311   1.1982   29.371   1.2378   53.208   1.1143   54.195   1.1302 -0.9865303 1.587136 
1 1 1    9   15    7 o   11.932   1.9534   1.4321   0.3631   1.0596   0.6932   1.8418   0.7625   10.293   2.9456   13.571   2.5665 -3.277987 3.906816 
1 1 1    9   15    8 f   73.064   0.8297   53.381   0.8634   53.483   1.7725   53.285   1.6834   73.132   1.2020   72.996   1.1441 0.1355362 1.659450 
1 1 1    9   15    9 o   38.971   0.8849   15.161   0.4927   15.606   1.0596   14.774   0.9209   39.505   1.3190   38.437   1.1798 1.067204 1.769711 
1 1 1    9   15   10 o   40.326   1.1572   16.249   0.6725   15.844   1.2972   16.686   1.3962   39.804   1.5974   40.848   1.6747 -1.043621 2.314421 
1 1 1    9   15   11 o   70.339   1.0223   49.474   1.0273   49.928   2.0696   49.027   2.0399   70.660   1.4496   70.019   1.4418 0.6405563 2.044565 
1 1 1    9   15   12 o   98.874   1.1299   97.752   1.5898   97.509   3.0697   98.014   3.2975   98.747   1.5423   99.002   1.6516 -0.2553864 2.259753 
1 1 1    9   15   13 o   61.435   1.0891   37.743   0.9581   37.609   1.9112   37.877   1.9211   61.326   1.5389   61.544   1.5414 -0.2176018 2.178104 
1 1 1    9   15   14 o   35.559   1.5454   12.568   0.7794   13.200   1.8319   12.101   1.3566   36.332   2.4393   34.786   1.8982 1.545559 3.090796 
1 1 1    9   15   15 o   56.864   1.2126   32.274   0.9336   32.648   2.3370   32.024   1.5547   57.139   2.0097   56.590   1.3574 0.5485458 2.425103 
1 1 1    9   15   16 o   35.124   1.2746   12.467   0.6396   10.804   1.3467   13.972   1.2180   32.869   1.9885   37.380   1.5952 -4.510818 2.549264 
1 1 1    9   15   17 o   56.155   0.9124   31.534   0.7325   31.529   1.4953   31.539   1.4358   56.151   1.3160   56.160   1.2641 -0.8819580E-02 1.824831 
1 1 1    9   15   18 o   50.491   0.9558   25.518   0.6903   24.746   1.4160   26.251   1.3467   49.745   1.4035   51.236   1.2978 -1.490536 1.911564 
1 1 1    9   15   19 o   26.334   1.4837   7.0082   0.5630   6.2682   1.2279   7.6348   1.0398   25.036   2.3426   27.631   1.8215 -2.594641 2.967423 
1 1 1    9   15   20 o   56.917   0.9279   32.409   0.7550   31.539   1.5250   33.262   1.4953   56.160   1.3417   57.673   1.2821 -1.513634 1.855751 
1 1 1    9   15   21 o   38.237   1.0744   14.627   0.5904   14.487   1.2378   14.755   1.1289   38.062   1.5927   38.412   1.4424 -0.3496170 2.148747 
1 1 1    9   15   22 o   11.092   2.7880   1.2840   0.4931   0.9209   1.0893   1.5844   0.9011   9.5965   4.5816   12.587   3.1782 -2.990758 5.576075 
1 1 1    9   15   23 o   42.183   0.9758   17.792   0.5916   18.032   1.1982   17.557   1.1685   42.464   1.3881   41.901   1.3719 0.5634003 1.951654 
1 1 1    9   15   24 o   73.040   0.9463   53.330   0.9823   53.691   2.0795   53.008   1.8617   73.274   1.4055   72.806   1.2675 0.4677353 1.892598 
1 1 1    9   15   25 o   30.959   1.5151   9.5900   0.6853   9.4073   1.4061   9.7638   1.3368   30.671   2.2125   31.247   2.0705 -0.5757351 3.030201 
1 1 1    9   15   26 o   23.435   2.0050   5.5158   0.6974   5.1988   1.4953   5.7929   1.3071   22.801   3.0720   24.068   2.5774 -1.267664 4.010033 
1 1 1    9   15   27 o   27.088   1.6489   7.3389   0.6579   7.2981   1.3566   7.3773   1.2774   27.015   2.4039   27.161   2.2577 -0.1462250 3.297895 
1 1 1    9   15   28 o   64.495   1.0121   41.588   0.9331   40.352   1.8418   42.858   1.8914   63.523   1.4336   65.466   1.4289 -1.942261 2.024102 
1 1 1    9   15   29 o   53.644   1.1585   28.776   0.8890   28.776   1.8716   28.776   1.6933   53.644   1.7170   53.644   1.5557 0.000000 2.316950 
1 1 1    9   15   30 o   16.144   2.8358   2.6046   0.7273   2.7826   1.4953   2.4360   1.4160   16.681   4.0019   15.608   4.0189 1.073392 5.671590 
1 1 1    9   15   31 o   21.873   1.9075   4.7826   0.6261   4.5254   1.2279   5.0502   1.2774   21.273   2.7130   22.473   2.6821 -1.199722 3.814997 
1 1 1    9   15   32 o   83.964   1.0293   70.500   1.2328   70.396   2.4558   70.604   2.4756   83.902   1.4509   84.026   1.4604 -0.1238327 2.058651 
1 1 1    9   15   33 o   44.084   1.2431   19.448   0.7895   18.824   1.6042   20.052   1.5547   43.387   1.8109   44.780   1.7035 -1.392696 2.486222 
1 1 1    9   15   34 o   8.1618   3.8609   0.6716   0.5916   0.8120   1.1982   0.5347   1.1685   9.0111   5.1670   7.3125   5.7382 1.698566 7.721726 
1 1 1    9   15   35 o   39.107   1.4067   15.299   0.7964   15.141   1.6438   15.448   1.5448   38.911   2.0578   39.304   1.9184 -0.3924789 2.813325 
1 1 1    9   15   36 o   79.680   1.1385   63.518   1.2861   63.078   2.7628   63.900   2.4063   79.422   1.7207   79.938   1.4912 -0.5157471 2.276913 
1 1 1    9   15   37 o   65.843   1.1878   43.349   1.1163   43.432   2.3469   43.274   2.1290   65.903   1.7571   65.783   1.5988 0.1203156 2.375633 
1 1 1    9   15   38 o   48.409   1.2662   23.462   0.8803   22.766   1.8220   24.112   1.7032   47.713   1.8726   49.104   1.7047 -1.390991 2.532323 
1 1 1    9   15   39 o   14.652   2.9925   2.1614   0.7048   1.9112   1.4557   2.3964   1.3665   13.824   4.5244   15.480   3.9180 -1.655766 5.985048 
1 1 1    9   15   40 o   4.7464   4.9327   0.0750   0.4406  -0.2872   0.6338   0.9011   1.4458   0.0000   7.9609   9.4927   5.8268 -9.492728 9.865426 
1 1 1    9   15   41 o   17.646   2.5637   3.1125   0.7051   3.1886   1.4458   3.0400   1.3764   17.857   3.6709   17.436   3.5797 0.4208736 5.127357 
1 1 1    9   15   42 o   34.180   1.7833   11.670   0.8917   11.992   1.8716   11.378   1.7032   34.629   2.6043   33.731   2.4367 0.8981094 3.566517 
1 1 1    9   16    0 o   56.450   1.3692   31.866   1.5646   31.866   1.5646   31.866   1.5646   56.450   1.3692   56.450   1.3692 -0.000000 0.000000 
1 1 1    9   16    1 o   23.758   1.4549   5.6444   0.5100   5.5850   1.0199   5.7038   1.0199   23.633   2.0675   23.883   2.0476 -0.2500858 2.909820 
1 1 1    9   16    2 o   38.865   1.3629   15.108   0.7674   14.814   1.5448   15.398   1.5250   38.489   1.9570   39.241   1.8972 -0.7516327 2.725703 
1 1 1    9   16    3 o   46.558   1.6978   21.418   1.1295   19.141   2.0003   24.370   2.5944   43.751   2.2292   49.366   2.5613 -5.614967 3.395540 
1 1 1    9   16    4 o   59.327   1.6376   35.332   1.3910   37.471   2.6637   32.995   2.9113   61.213   2.1384   57.441   2.4806 3.772202 3.275105 
1 1 1    9   16    5 o  104.403   1.2760  109.018   1.8889  108.718   4.0303  109.283   3.5550  104.268   1.9151  104.538   1.6867 -0.2703094 2.551950 
1 1 1    9   16    6 o   76.026   0.9532   57.821   1.0297   57.394   2.1686   58.206   1.9607   75.759   1.4180   76.293   1.2743 -0.5340271 1.906464 
1 1 1    9   16    7 o   31.112   1.0727   9.6733   0.4806   9.5855   0.9011   9.7737   1.0299   30.961   1.4226   31.263   1.6058 -0.3023701 2.145339 
1 1 1    9   16    8 o   49.913   0.9461   24.929   0.6747   24.558   1.4061   25.271   1.2972   49.556   1.3990   50.270   1.2741 -0.7142143 1.892222 
1 1 1    9   16    9 o   23.113   1.4230   5.3433   0.4852   5.2483   0.9803   5.4364   0.9605   22.909   2.0481   23.316   1.9761 -0.4070187 2.845954 
1 1 1    9   16   10 o   72.362   0.7808   52.305   0.8018   51.285   1.5151   53.453   1.7032   71.613   1.0501   73.112   1.1557 -1.498444 1.561509 
1 1 1    9   16   11 o   66.762   0.9450   44.547   0.9001   45.442   1.8617   43.709   1.7428   67.411   1.3670   66.113   1.3052 1.297836 1.890000 
1 1 1    9   16   12 o   86.845   1.1056   75.443   1.3677   74.714   2.8222   76.130   2.6538   86.437   1.6174   87.252   1.5078 -0.8152771 2.211164 
1 1 1    9   16   13 o   66.297   1.1015   43.870   1.0407   45.531   2.2181   42.402   1.9607   67.477   1.6241   65.117   1.4885 2.359962 2.203012 
1 1 1    9   16   14 o   80.505   1.1649   64.924   1.3359   61.831   2.7430   67.861   2.6043   78.632   1.7252   82.378   1.5658 -3.745453 2.329876 
1 1 1    9   16   15 o   33.492   1.4176   11.193   0.6860   11.536   1.4953   10.903   1.2675   33.965   2.1341   33.019   1.8666 0.9461250 2.835259 
1 1 1    9   16   16 o   51.794   1.3960   26.921   1.0271   25.845   2.2478   27.826   1.8914   50.838   2.1647   52.750   1.7633 -1.911877 2.791966 
1 1 1    9   16   17 o   43.478   1.1268   18.898   0.7053   18.290   1.3863   19.528   1.4358   42.767   1.5912   44.190   1.5958 -1.423473 2.253577 
1 1 1    9   16   18 o   41.901   1.1152   17.523   0.6721   16.151   1.2873   19.023   1.4061   40.188   1.5709   43.615   1.5833 -3.426727 2.230352 
1 1 1    9   16   19 o   48.940   1.3701   24.007   0.9513   23.409   2.1092   24.499   1.7329   48.383   2.1327   49.496   1.7207 -1.112869 2.740264 
1 1 1    9   16   20 o   34.732   1.6057   12.007   0.7913   12.457   1.8617   11.675   1.3764   35.295   2.5455   34.169   1.9581 1.126190 3.211482 
1 1 1    9   16   21 o   40.005   1.3632   15.935   0.7832   16.923   1.7230   15.111   1.4358   41.138   2.0435   38.873   1.8049 2.264870 2.726446 
1 1 1    9   16   22 o   90.978   0.9683   82.770   1.2550   82.705   2.5350   82.834   2.4855   90.942   1.3832   91.013   1.3554 -0.7074738E-01 1.936587 
1 1 1    9   16   23 o   36.707   1.4367   13.492   0.7640   13.051   1.5844   13.903   1.4755   36.127   2.1300   37.287   1.9287 -1.160015 2.873449 
1 1 1    9   16   24 o   46.739   1.1548   21.983   0.7582   20.736   1.7032   22.983   1.3665   45.536   1.8333   47.941   1.4046 -2.404694 2.309519 
1 1 1    9   16   25 o   16.811   2.0332   2.8199   0.5237   3.0896   1.0992   2.5746   1.0001   17.577   2.8892   16.046   2.8614 1.531477 4.066377 
1 1 1    9   16   26 o   5.0496   5.8627   0.3441   0.5927   1.0199   1.2477  -0.2674   1.1289   10.099   4.9595   0.0000   10.625 10.09925 11.72535 
1 1 1    9   16   27 o   26.025   2.0233   6.7770   0.7838   6.6643   1.6240   6.8822   1.5151   25.815   2.9741   26.234   2.7441 -0.4185505 4.046638 
1 1 1    9   16   28 o   44.394   1.3296   19.719   0.8516   18.547   1.6933   20.904   1.7131   43.066   1.9230   45.721   1.8366 -2.654404 2.659112 
1 1 1    9   16   29 o   27.648   1.6993   7.6456   0.6931   7.5159   1.3962   7.7734   1.3764   27.415   2.4381   27.881   2.3679 -0.4656067 3.398673 
1 1 1    9   16   30 o   7.2871   5.0427   0.6083   0.7257   0.2377   1.5349   0.9407   1.3764   4.8750   8.4386   9.6991   5.5231 -4.824100 10.08539 
1 1 1    9   16   31 o   62.918   1.1619   39.591   1.0472   38.887   2.0993   40.293   2.0894   62.359   1.6611   63.477   1.6250 -1.117439 2.323779 
1 1 1    9   16   32 o   35.380   1.3131   12.531   0.6733   11.863   1.3566   13.190   1.3368   34.443   1.9161   36.318   1.7960 -1.875217 2.626244 
1 1 1    9   16   33 o   63.098   1.2026   39.837   1.0867   38.372   2.1884   41.283   2.1587   61.945   1.7419   64.252   1.6585 -2.306957 2.405187 
1 1 1    9   16   34 o   3.7893   6.1446   0.0619   0.5987   0.5743   1.2279  -0.4258   1.1685   7.5785   5.8462   0.0000   10.810 7.578519 12.28929 
1 1 1    9   16   35 o   27.161   1.8871   7.4427   0.7525   6.2187   1.5250   8.6349   1.4854   24.937   2.8901   29.385   2.4272 -4.447853 3.774113 
1 1 1    9   16   36 o   75.373   1.0987   56.787   1.1828   55.028   2.3172   58.622   2.4162   74.181   1.5457   76.565   1.5619 -2.384521 2.197481 
1 1 1    9   16   37 o   41.969   1.4196   17.617   0.8611   15.943   1.6834   19.369   1.7626   39.929   2.0551   44.010   1.9589 -4.081821 2.839183 
1 1 1    9   16   38 o   39.943   1.7801   15.913   1.0244   16.398   2.2776   15.517   1.8617   40.495   2.7207   39.392   2.2961 1.103207 3.560121 
1 1 1    9   16   39 f   64.039   8.6012   42.376   8.2356   30.212   17.280   53.453   15.735   54.966   13.949   73.112   10.068 -18.14602 17.20249 
1 1 1    9   17    0 o   69.451   1.2716   48.235   1.7824   48.235   1.7824   48.235   1.7824   69.451   1.2716   69.451   1.2716 -0.000000 0.000000 
1 1 1    9   17    1 o   13.004   2.6822   1.6493   0.5469   1.4160   0.9209   1.9904   1.3467   11.900   3.3874   14.108   4.1597 -2.208330 5.364434 
1 1 1    9   17    2 o   8.2948   3.8071   0.6609   0.5479   0.5743   0.8615   0.8120   1.5052   7.5785   4.4042   9.0111   6.2111 -1.432570 7.614131 
1 1 1    9   17    3 o   39.850   1.3157   15.899   0.7567   15.418   1.5646   16.349   1.4656   39.266   1.9442   40.434   1.7734 -1.167919 2.631487 
1 1 1    9   17    4 o   23.164   1.7653   5.4791   0.5861   6.1395   1.0497   4.6442   1.3269   24.778   2.0346   21.550   2.8855 3.227526 3.530645 
1 1 1    9   17    5 o   24.070   3.1119   5.9284   1.0873   6.4762   1.8518   5.1493   2.6340   25.448   3.4098   22.692   5.2066 2.756367 6.223777 
1 1 1    9   17    6 o   52.188   1.4605   27.286   1.0566   26.925   2.5152   27.548   1.8220   51.889   2.3695   52.487   1.7079 -0.5977020 2.920919 
1 1 1    9   17    7 o   27.330   1.3909   7.4638   0.5565   7.7140   1.1487   7.2288   1.0794   27.774   1.9962   26.886   1.9375 0.8876953 2.781804 
1 1 1    9   17    8 o   49.210   1.0345   24.176   0.7273   24.924   1.5547   23.518   1.3665   49.924   1.5335   48.496   1.3890 1.428715 2.069053 
1 1 1    9   17    9 o   20.603   1.8729   4.2894   0.5737   3.6441   1.1883   4.8918   1.1091   19.089   2.8932   22.117   2.3793 -3.027901 3.745842 
1 1 1    9   17   10 o   57.853   0.9278   33.463   0.7666   33.688   1.5844   33.252   1.4854   58.041   1.3492   57.665   1.2739 0.3765640 1.855542 
1 1 1    9   17   11 o   5.2656   5.0139   0.3460   0.4557  -0.3169   0.8516   1.1091   0.9803   0.0000   9.2283   10.531   3.9235 -10.53124 10.02771 
1 1 1    9   17   12 o   72.296   1.3113   52.306   1.3565   50.334   2.7430   54.235   2.6836   70.946   1.9075   73.645   1.8000 -2.698334 2.622661 
1 1 1    9   17   13 o   62.731   1.4141   39.318   1.2584   39.709   2.7826   38.996   2.2974   63.015   2.1705   62.447   1.8131 0.5682831 2.828165 
1 1 1    9   17   14 o   26.319   2.5513   6.9251   0.9983   6.9416   2.2379   6.9119   1.8022   26.347   3.9508   26.290   3.2292 0.5643845E-01 5.102659 
1 1 1    9   17   15 o   17.556   3.2982   3.1888   0.8860   2.4855   2.0102   3.7431   1.5844   15.765   5.4376   19.347   3.7342 -3.581636 6.596343 
1 1 1    9   17   16 o   39.890   1.4717   15.915   0.8516   16.537   1.7131   15.299   1.6933   40.666   2.0544   39.114   2.1078 1.551517 2.943378 
1 1 1    9   17   17 o   25.621   2.0498   6.5658   0.7812   5.5751   1.5052   7.6348   1.6240   23.612   2.9971   27.631   2.7971 -4.019506 4.099602 
1 1 1    9   17   18 o   44.571   1.4945   19.938   0.9519   19.072   2.0696   20.676   1.7626   43.672   2.3085   45.471   1.8985 -1.799576 2.988920 
1 1 1    9   17   19 o   7.1586   7.7808   1.0989   0.9509  -0.1188   2.1686   2.0498   1.6933   0.0000   14.726   14.317   5.0300 -14.31711 15.56161 
1 1 1    9   17   20 o   30.254   1.3044   9.2080   0.5642   8.6547   1.2477   9.6647   1.0299   29.419   2.0492   31.088   1.6144 -1.669300 2.608758 
1 1 1    9   17   21 o   21.329   1.7358   4.5574   0.5502   4.4264   1.1685   4.6739   1.0398   21.039   2.6145   21.619   2.2840 -0.5803337 3.471662 
1 1 1    9   17   22 o   10.120   4.2206   1.1272   0.7334   0.5446   1.5448   1.6537   1.3962   7.3799   7.0749   12.860   4.6044 -5.479713 8.441244 
1 1 1    9   17   23 o   18.894   2.6077   3.5635   0.7636   3.8421   1.5943   3.3074   1.4656   19.601   3.7148   18.186   3.6608 1.415091 5.215482 
1 1 1    9   17   24 o   47.216   1.2784   22.314   0.8689   21.270   1.7527   23.340   1.7230   46.120   1.8626   48.311   1.7515 -2.191650 2.556739 
1 1 1    9   17   25 o   16.521   2.5966   2.7645   0.6639   2.3568   1.4061   3.1292   1.2576   15.352   4.0464   17.689   3.2552 -2.337650 5.193256 
1 1 1    9   17   26 o   55.100   1.2384   30.359   0.9803   30.064   1.9508   30.658   1.9706   54.830   1.7510   55.370   1.7518 -0.5391502 2.476803 
1 1 1    9   17   27 o   34.592   1.6686   11.962   0.8438   11.734   1.6537   12.200   1.7230   34.255   2.3342   34.928   2.3851 -0.6727219 3.337266 
1 1 1    9   17   28 o   31.758   1.7355   10.086   0.8095   10.021   1.6240   10.150   1.6141   31.656   2.4688   31.859   2.4398 -0.2026768 3.470918 
1 1 1    9   17   29 o   42.881   1.5484   18.386   0.9628   18.161   1.9013   18.617   1.9508   42.616   2.1752   43.147   2.2043 -0.5311317 3.096845 
1 1 1    9   17   30 o   40.195   1.3279   16.154   0.7723   15.616   1.5250   16.705   1.5646   39.517   1.8846   40.872   1.8712 -1.354984 2.655715 
1 1 1    9   17   31 o   51.783   1.1877   26.817   0.8838   26.499   1.7725   27.133   1.7626   51.477   1.6938   52.089   1.6653 -0.6119308 2.375345 
1 1 1    9   17   32 o   38.617   1.4183   14.912   0.7946   14.844   1.5745   14.982   1.6042   38.528   1.9918   38.707   2.0195 -0.1795006 2.836534 
1 1 1    9   17   33 o   34.575   1.9230   11.923   0.9663   12.309   2.1389   11.606   1.7626   35.084   2.9263   34.067   2.4956 1.016720 3.845911 
1 1 1    9   17   34 o   38.442   1.6757   14.814   0.9337   14.151   1.9607   15.418   1.7824   37.617   2.5216   39.266   2.2076 -1.648617 3.351421 
1 1 1    9   18    0 o   11.605   8.8373   1.3467   2.8321   1.3467   2.8321   1.3467   2.8321   11.605   8.8373   11.605   8.8373 -0.000000 0.000000 
1 1 1    9   18    1 o   20.939   1.8328   4.4057   0.5671   4.1788   1.2477   4.5947   1.0398   20.442   2.8527   21.435   2.3017 -0.9931374 3.665536 
1 1 1    9   18    2 o   32.260   1.7859   10.431   0.8430   9.9321   1.7527   10.893   1.6240   31.515   2.6678   33.004   2.3749 -1.488752 3.571736 
1 1 1    9   18    3 f   13.261   5.3696   1.7341   1.2791   1.3368   2.2875   2.2379   2.9014   11.562   7.4754   14.960   7.7104 -3.397645 10.73927 
1 1 1    9   18    4 o   51.649   3.0815   25.243   1.7640   23.439   2.4162   30.123   6.5356   48.414   2.4342   54.885   5.6619 -6.470695 6.162973 
1 1 1    9   18    5 o   97.469   1.7602   95.026   2.4541   95.875   4.7829   94.132   5.0403   97.916   2.4126   97.022   2.5637 0.8940430 3.520369 
1 1 1    9   18    6 f   4.5872   7.8741   0.2400   0.9092  -0.5149   2.0498   0.8417   1.6339   0.0000   14.317   9.1744   6.5596 -9.174445 15.74827 
1 1 1    9   18    7 o   6.9190   7.3220   0.5895   1.1460   0.1980   2.6836   0.8813   2.0003   4.4503   12.525   9.3878   7.5874 -4.937573 14.64395 
1 1 1    9   18    8 o   16.873   2.9369   2.8776   0.7682   2.6142   1.7230   3.0896   1.3863   16.169   4.6575   17.577   3.5792 -1.408520 5.873891 
1 1 1    9   18    9 o   25.159   1.7075   6.3496   0.6313   6.0603   1.3467   6.6049   1.1883   24.618   2.5982   25.700   2.2163 -1.082388 3.415035 
1 1 1    9   18   10 o   69.979   1.1515   49.016   1.1500   47.789   2.3766   50.166   2.2280   69.130   1.6981   70.828   1.5558 -1.698074 2.303017 
1 1 1    9   18   11 o   15.190   3.4732   2.3098   0.8477   2.2875   1.9409   2.3271   1.5052   15.124   5.4386   15.255   4.3214 -0.1303844 6.946374 
1 1 1    9   18   12 o   25.978   1.9031   6.7489   0.7350   6.7237   1.4953   6.7732   1.4458   25.930   2.7386   26.025   2.6433 -0.9529686E-01 3.806219 
1 1 1    9   18   13 o   43.060   1.6923   18.625   1.0307   17.923   2.3568   19.171   1.8319   42.336   2.6975   43.785   2.0443 -1.448784 3.384585 
1 1 1    9   18   14 f   23.336   2.7343   5.5088   0.9512   4.9809   2.1389   5.9315   1.7131   22.318   4.3651   24.355   3.2942 -2.036802 5.468600 
1 1 1    9   18   15 o   43.410   1.9088   18.783   1.1924   19.478   2.6637   18.220   2.1587   44.134   2.9211   42.685   2.4579 1.448528 3.817613 
1 1 1    9   18   16 o   85.106   1.4401   72.433   1.7425   72.406   3.7332   72.456   3.2678   85.092   2.1661   85.121   1.8983 -0.2908325E-01 2.880188 
1 1 1    9   18   17 o   49.169   1.2695   24.180   0.8985   23.954   1.8220   24.400   1.7725   48.943   1.8273   49.396   1.7628 -0.4531364 2.538957 
1 1 1    9   18   18 o   25.862   1.6018   6.6842   0.6107   6.8228   1.2675   6.5554   1.1784   26.120   2.3230   25.604   2.2062 0.5169086 3.203661 
1 1 1    9   18   19 o   44.677   1.3075   20.018   0.8360   19.161   1.7824   20.775   1.5745   43.773   1.9907   45.580   1.6956 -1.806416 2.614972 
1 1 1    9   18   20 o   32.295   2.0678   10.604   0.9509   9.3083   2.1686   11.616   1.6933   30.509   3.3681   34.082   2.3997 -3.572109 4.135559 
1 1 1    9   18   21 f   17.764   2.8955   3.1631   0.8092   3.3569   1.5844   2.9608   1.6537   18.322   3.9071   17.207   4.2744 1.114857 5.791058 
1 1 1    9   18   22 o   5.0004   7.0416   0.1292   0.7857   1.0001   1.5052  -0.8219   1.6438   10.001   5.8275   0.0000   12.821 10.00071 14.08329 
1 1 1    9   18   23 o   35.485   1.7354   12.583   0.9004   13.061   1.8518   12.130   1.7527   36.140   2.4770   34.829   2.4313 1.311592 3.470870 
1 1 1    9   18   24 o   26.029   2.0908   6.7636   0.8101   5.8028   1.5448   7.8229   1.7032   24.089   3.0174   27.969   2.8950 -3.880426 4.181568 
1 1 1    9   18   25 o   24.232   1.6696   5.8662   0.5958   5.9513   1.2873   5.7929   1.1091   24.395   2.5094   24.068   2.2032 0.3269196 3.339289 
1 1 1    9   18   26 o   46.003   1.1645   21.190   0.7695   20.330   1.5745   22.013   1.5052   45.088   1.7134   46.918   1.5775 -1.829662 2.329040 
1 1 1    9   18   27 o   28.472   1.9809   8.1062   0.8366   8.4368   1.6933   7.7833   1.6537   29.046   2.7817   27.899   2.8211 1.147705 3.961874 
1 1 1    9   18   28 o   37.200   2.0137   13.841   1.0977   13.784   2.2776   13.893   2.1191   37.127   2.9500   37.273   2.7418 -0.1464081 4.027446 
1 1 1    9   18   29 o   19.952   3.3660   3.9831   1.0420   3.9610   2.3667   4.0006   1.8617   19.902   5.2526   20.001   4.2106 -0.9926414E-01 6.731958 
1 1 1    9   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   19    1 f   25.965   6.9994   6.5023   2.9604   4.3373   4.9809   9.6746   7.2981   20.826   9.6996   31.104   10.094 -10.27802 13.99886 
1 1 1    9   19    2 o   38.732   3.8277   14.394   1.3879   13.913   1.7725   16.131   6.3970   37.300   2.3048   40.163   7.3002 -2.863464 7.655405 
1 1 1    9   19    3 o   45.719   1.2452   20.841   0.8122   20.181   1.4854   21.637   1.7923   44.923   1.6239   46.515   1.8883 -1.591942 2.490491 
1 1 1    9   19    4 o   21.273   2.4344   4.5474   0.7847   4.2283   1.6636   4.8324   1.4854   20.563   3.7104   21.983   3.1524 -1.419765 4.868777 
1 1 1    9   19    5 o   56.265   2.7382   31.596   2.2342   32.450   4.8819   30.876   4.1194   56.965   4.1349   55.566   3.5907 1.399158 5.476402 
1 1 1    9   19    6 o   27.446   6.0082   9.6584   1.7923   12.071   2.5647   4.0600   5.9513   34.743   3.5133   20.149   11.491 14.59398 12.01636 
1 1 1    9   19    7 o   35.532   3.9384   11.863   1.6241   10.883   2.2280   14.497   5.9910   32.989   3.2198   38.075   7.1887 -5.086082 7.876814 
1 1 1    9   19    8 o   26.413   1.5937   6.6731   0.5744   5.7038   0.9011   8.3774   1.5844   23.883   1.8174   28.944   2.6186 -5.061199 3.187443 
1 1 1    9   19    9 o   73.258   1.1884   53.668   1.2452   52.324   2.4756   55.028   2.5053   72.336   1.6914   74.181   1.6699 -1.845093 2.376830 
1 1 1    9   19   10 o   47.414   1.1580   22.571   0.7806   21.429   1.6834   23.558   1.4557   46.291   1.7839   48.536   1.4771 -2.245144 2.316046 
1 1 1    9   19   11 o   54.441   1.2528   29.352   0.9163   30.985   2.3667   28.321   1.4953   55.664   2.0867   53.217   1.3868 2.446472 2.505538 
1 1 1    9   19   12 o   31.671   2.2448   10.053   1.0320   9.8529   2.3469   10.209   1.8418   31.389   3.5388   31.952   2.7628 -0.5628014 4.489568 
1 1 1    9   19   13 o   15.390   4.0390   2.4660   0.9892   1.8815   2.2875   2.9113   1.7428   13.717   6.7013   17.063   4.5109 -3.345931 8.078081 
1 1 1    9   19   14 o   17.434   3.5089   3.0305   0.9710   3.1193   2.2082   2.9608   1.7329   17.661   5.4199   17.207   4.4580 0.4543896 7.017809 
1 1 1    9   19   15 o   46.514   1.8216   21.619   1.2262   21.944   2.6043   21.330   2.3172   46.844   2.7019   46.184   2.4439 0.6599617 3.643207 
1 1 1    9   19   16 o   32.905   2.3107   10.744   1.1048   11.517   2.5647   10.160   1.9409   33.936   3.5890   31.875   2.9116 2.061417 4.621478 
1 1 1    9   19   17 f   31.317   1.3337   9.8183   0.6036   9.6647   1.2972   9.9519   1.1289   31.088   2.0207   31.547   1.7412 -0.4584827 2.667356 
1 1 1    9   19   18 o   25.784   2.1713   6.6311   0.8366   7.0703   1.7725   6.2385   1.5844   26.590   3.1469   24.977   2.9924 1.613049 4.342504 
1 1 1    9   19   19 o   16.252   3.4691   2.6252   0.9128   3.0202   1.9805   2.2875   1.6933   17.379   4.9835   15.124   4.8275 2.254482 6.938287 
1 1 1    9   19   20 o   36.751   1.5534   13.481   0.8299   12.764   1.5844   14.269   1.7428   35.727   2.1525   37.775   2.2404 -2.047794 3.106889 
1 1 1    9   19   21 o   30.170   2.1914   9.0856   0.9789   9.4172   2.0894   8.7933   1.8418   30.687   3.2339   29.654   2.9581 1.033876 4.382752 
1 1 1    9   19   22 o   35.941   2.0196   12.916   1.0579   12.942   2.2974   12.893   1.9607   35.976   3.0626   35.907   2.6337 0.6887817E-01 4.039247 
1 1 1    9   19   23 o   17.084   4.8508   3.1440   1.2659   2.1587   3.1886   3.7926   2.0993   14.693   8.4316   19.475   4.7986 -4.782056 9.701514 
1 1 1    9   20    0 o   39.866   2.7841   15.893   2.2974   15.893   2.2974   15.893   2.2974   39.866   2.7841   39.866   2.7841 -0.000000 0.000000 
1 1 1    9   20    1 o   0.0000   18.828   0.0000   0.0000  ?   ?   -1.7032   3.5451  ?   ?    0.0000   18.828      ?      ? 
1 1 1    9   20    2 o   13.680   14.988   0.0000   0.0000  ?   ?    1.8716   6.3474  ?   ?    13.680   14.988      ?      ? 
1 1 1    9   20    3 o   20.752   8.2354   4.3513   3.0715   3.3470   6.0504   5.3869   6.2385   18.295   12.360   23.210   10.886 -4.914871 16.47088 
1 1 1    9   20    4 o   8.7603   14.008   1.6324   2.9009   3.0697   5.1790  -0.1980   6.5950   17.521   11.200   0.0000   25.681 17.52069 28.01673 
1 1 1    9   20    5 o   47.411   4.5961   22.267   3.1822   21.142   5.4364   23.855   7.6744   45.980   5.5739   48.841   7.3094 -2.861435 9.192177 
1 1 1    9   20    6 f   50.906   1.2240   25.881   0.8708   25.677   1.5250   26.152   2.0300   50.672   1.4830   51.139   1.9477 -0.4668579 2.448028 
1 1 1    9   20    7 o   29.352   3.5890   8.0424   1.4969   6.1494   2.3172   11.497   4.2283   24.798   4.2994   33.907   5.7480 -9.108803 7.178041 
1 1 1    9   20    8 f   35.070   2.2070   12.216   1.0975   12.794   2.6736   11.814   1.8617   35.769   3.5602   34.371   2.6091 1.397697 4.413954 
1 1 1    9   20    9 o   15.646   2.4994   2.2139   0.5589   1.4953   0.8417   3.6342   1.6636   12.228   3.0590   19.064   3.9534 -6.835437 4.998705 
1 1 1    9   20   10 o   35.937   2.0954   12.970   1.0956   12.279   2.3667   13.566   2.0399   35.041   3.2283   36.832   2.6722 -1.791073 4.190759 
1 1 1    9   20   11 o   34.629   1.6556   12.008   0.8200   11.853   1.8617   12.130   1.4656   34.428   2.6051   34.829   2.0440 -0.4003448 3.311241 
1 1 1    9   20   12 f   17.048   2.0194   2.9072   0.5267   2.8816   1.0893   2.9311   1.0199   16.975   2.9518   17.120   2.7568 -0.1452141 4.038897 
1 1 1    9   20   13 f   33.632   2.8962   11.238   1.4412   10.586   2.5845   12.061   3.2579   32.536   3.7551   34.729   4.4104 -2.193508 5.792457 
1 1 1    9   20   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0    0 o   99.725   2.1465   99.450   4.3274   99.450   4.3274   99.450   4.3274   99.725   2.1465   99.725   2.1465 -0.000000 0.000000 
1 1 1   10    0    1 o   49.366   1.0421   24.370   1.0398   24.370   1.0398   24.370   1.0398   49.366   1.0421   49.366   1.0421 -0.000000 0.000000 
1 1 1   10    0    2 o   72.294   1.2897   52.265   1.8815   52.265   1.8815   52.265   1.8815   72.294   1.2897   72.294   1.2897 -0.000000 0.000000 
1 1 1   10    0    3 o  147.867   1.6913  218.645   5.0304  218.645   5.0304  218.645   5.0304  147.867   1.6913  147.867   1.6913 -0.000000 0.000000 
1 1 1   10    0    4 o   20.707   1.1402   4.2877   0.4852   4.2877   0.4852   4.2877   0.4852   20.707   1.1402   20.707   1.1402 -0.000000 0.000000 
1 1 1   10    0    5 o   47.910   0.8299   22.954   0.8021   22.954   0.8021   22.954   0.8021   47.910   0.8299   47.910   0.8299 -0.000000 0.000000 
1 1 1   10    0    6 o   40.848   0.8161   16.686   0.6734   16.686   0.6734   16.686   0.6734   40.848   0.8161   40.848   0.8161 -0.000000 0.000000 
1 1 1   10    0    7 o   88.358   1.1690   78.071   2.0795   78.071   2.0795   78.071   2.0795   88.358   1.1690   88.358   1.1690 -0.000000 0.000000 
1 1 1   10    0    8 o  122.979   1.4608  151.239   3.6144  151.239   3.6144  151.239   3.6144  122.979   1.4608  122.979   1.4608 -0.000000 0.000000 
1 1 1   10    0    9 o  119.744   1.6875  143.387   4.0699  143.387   4.0699  143.387   4.0699  119.744   1.6875  119.744   1.6875 -0.000000 0.000000 
1 1 1   10    0   10 o   87.857   1.1367   77.189   2.0102   77.189   2.0102   77.189   2.0102   87.857   1.1367   87.857   1.1367 -0.000000 0.000000 
1 1 1   10    0   11 o   39.404   0.8331   15.527   0.6635   15.527   0.6635   15.527   0.6635   39.404   0.8331   39.404   0.8331 -0.000000 0.000000 
1 1 1   10    0   12 o   28.146   1.0703   7.9219   0.6139   7.9219   0.6139   7.9219   0.6139   28.146   1.0703   28.146   1.0703 -0.000000 0.000000 
1 1 1   10    0   13 o  111.997   1.6631  125.434   3.7530  125.434   3.7530  125.434   3.7530  111.997   1.6631  111.997   1.6631 -0.000000 0.000000 
1 1 1   10    0   14 o   14.317   1.8208   2.0498   0.5545   2.0498   0.5545   2.0498   0.5545   14.317   1.8208   14.317   1.8208 -0.000000 0.000000 
1 1 1   10    0   15 o  151.515   2.4828  229.567   7.5852  229.567   7.5852  229.567   7.5852  151.515   2.4828  151.515   2.4828 -0.000000 0.000000 
1 1 1   10    0   16 o  273.064   2.6471  745.641   14.527  745.641   14.527  745.641   14.527  273.064   2.6471  273.064   2.6471 -0.000000 0.000000 
1 1 1   10    0   17 o  100.649   1.9874  101.302   4.0402  101.302   4.0402  101.302   4.0402  100.649   1.9874  100.649   1.9874 -0.000000 0.000000 
1 1 1   10    0   18 o   21.847   1.4052   4.7730   0.6338   4.7730   0.6338   4.7730   0.6338   21.847   1.4052   21.847   1.4052 -0.000000 0.000000 
1 1 1   10    0   19 o   33.064   2.6769   10.932   1.8418   10.932   1.8418   10.932   1.8418   33.064   2.6769   33.064   2.6769 -0.000000 0.000000 
1 1 1   10    0   20 o  150.057   1.6147  225.171   4.8720  225.171   4.8720  225.171   4.8720  150.057   1.6147  150.057   1.6147 -0.000000 0.000000 
1 1 1   10    0   21 o   44.901   1.1970   20.161   1.0893   20.161   1.0893   20.161   1.0893   44.901   1.1970   44.901   1.1970 -0.000000 0.000000 
1 1 1   10    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   25 o   43.603   1.9547   19.013   1.7428   19.013   1.7428   19.013   1.7428   43.603   1.9547   43.603   1.9547 -0.000000 0.000000 
1 1 1   10    0   26 o   68.366   1.0636   46.739   1.4656   46.739   1.4656   46.739   1.4656   68.366   1.0636   68.366   1.0636 -0.000000 0.000000 
1 1 1   10    0   27 o  135.327   2.2497  183.135   6.1395  183.135   6.1395  183.135   6.1395  135.327   2.2497  135.327   2.2497 -0.000000 0.000000 
1 1 1   10    0   28 o   3.8540   8.6146   0.1485   1.4061   0.1485   1.4061   0.1485   1.4061   3.8540   8.6146   3.8540   8.6146 -0.000000 0.000000 
1 1 1   10    0   29 o  120.441   1.8400  145.060   4.4660  145.060   4.4660  145.060   4.4660  120.441   1.8400  120.441   1.8400 -0.000000 0.000000 
1 1 1   10    0   30 f  103.429   2.0524  106.976   4.2877  106.976   4.2877  106.976   4.2877  103.429   2.0524  103.429   2.0524 -0.000000 0.000000 
1 1 1   10    0   31 o  139.148   2.6401  193.622   7.4169  193.622   7.4169  193.622   7.4169  139.148   2.6401  139.148   2.6401 -0.000000 0.000000 
1 1 1   10    0   32 o   69.672   1.6644   48.542   2.3469   48.542   2.3469   48.542   2.3469   69.672   1.6644   69.672   1.6644 -0.000000 0.000000 
1 1 1   10    0   33 o  110.125   1.9122  121.275   4.2481  121.275   4.2481  121.275   4.2481  110.125   1.9122  110.125   1.9122 -0.000000 0.000000 
1 1 1   10    0   34 o   45.602   2.1429   20.795   2.0003   20.795   2.0003   20.795   2.0003   45.602   2.1429   45.602   2.1429 -0.000000 0.000000 
1 1 1   10    0   35 o   65.185   1.8646   42.491   2.4657   42.491   2.4657   42.491   2.4657   65.185   1.8646   65.185   1.8646 -0.000000 0.000000 
1 1 1   10    0   36 o   42.871   2.3165   18.379   2.0399   18.379   2.0399   18.379   2.0399   42.871   2.3165   42.871   2.3165 -0.000000 0.000000 
1 1 1   10    0   37 o   83.024   1.9918   68.931   3.3470   68.931   3.3470   68.931   3.3470   83.024   1.9918   83.024   1.9918 -0.000000 0.000000 
1 1 1   10    0   38 o  110.116   3.7273  121.255   8.3477  121.255   8.3477  121.255   8.3477  110.116   3.7273  110.116   3.7273 -0.000000 0.000000 
1 1 1   10    0   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   40 f   4.4503   11.189   0.1980   2.2478   0.1980   2.2478   0.1980   2.2478   4.4503   11.189   4.4503   11.189 -0.000000 0.000000 
1 1 1   10    0   41 o   8.4438   8.5315   0.7130   2.1686   0.7130   2.1686   0.7130   2.1686   8.4438   8.5315   8.4438   8.5315 -0.000000 0.000000 
1 1 1   10    0   42 o   13.013   7.0134   1.6933   2.3172   1.6933   2.3172   1.6933   2.3172   13.013   7.0134   13.013   7.0134 -0.000000 0.000000 
1 1 1   10    0   43 o   42.859   2.8077   18.369   2.4855   18.369   2.4855   18.369   2.4855   42.859   2.8077   42.859   2.8077 -0.000000 0.000000 
1 1 1   10    0   44 o   0.0000   16.681  -1.7428   2.7826  -1.7428   2.7826  -1.7428   2.7826   0.0000   16.681   0.0000   16.681 -0.000000 0.000000 
1 1 1   10    0   45 f   61.881   2.1934   38.293   2.7628   38.293   2.7628   38.293   2.7628   61.881   2.1934   61.881   2.1934 -0.000000 0.000000 
1 1 1   10    0   46 o   79.235   2.2550   62.781   3.6243   62.781   3.6243   62.781   3.6243   79.235   2.2550   79.235   2.2550 -0.000000 0.000000 
1 1 1   10    0   47 o   57.819   2.6618   33.431   3.1490   33.431   3.1490   33.431   3.1490   57.819   2.6618   57.819   2.6618 -0.000000 0.000000 
1 1 1   10    0   48 o   90.751   2.1727   82.358   3.9907   82.358   3.9907   82.358   3.9907   90.751   2.1727   90.751   2.1727 -0.000000 0.000000 
1 1 1   10    0   49 o   54.866   3.0211   30.103   3.4064   30.103   3.4064   30.103   3.4064   54.866   3.0211   54.866   3.0211 -0.000000 0.000000 
1 1 1   10    0   50 o   34.023   4.1296   11.576   2.9806   11.576   2.9806   11.576   2.9806   34.023   4.1296   34.023   4.1296 -0.000000 0.000000 
1 1 1   10    0   51 o   21.109   6.3779   4.4561   3.0995   4.4561   3.0995   4.4561   3.0995   21.109   6.3779   21.109   6.3779 -0.000000 0.000000 
1 1 1   10    0   52 o   86.540   2.3872   74.892   4.1887   74.892   4.1887   74.892   4.1887   86.540   2.3872   86.540   2.3872 -0.000000 0.000000 
1 1 1   10    0   53 o   63.570   2.9757   40.412   3.8718   40.412   3.8718   40.412   3.8718   63.570   2.9757   63.570   2.9757 -0.000000 0.000000 
1 1 1   10    0   54 o   11.605   10.490   1.3467   3.5352   1.3467   3.5352   1.3467   3.5352   11.605   10.490   11.605   10.490 -0.000000 0.000000 
1 1 1   10    0   55 o   96.346   2.1850   92.825   4.2580   92.825   4.2580   92.825   4.2580   96.346   2.1850   96.346   2.1850 -0.000000 0.000000 
1 1 1   10    0   56 f   40.896   4.8786   16.725   4.2283   16.725   4.2283   16.725   4.2283   40.896   4.8786   40.896   4.8786 -0.000000 0.000000 
1 1 1   10    0   57 o   28.530   6.5817   8.1398   4.1887   8.1398   4.1887   8.1398   4.1887   28.530   6.5817   28.530   6.5817 -0.000000 0.000000 
1 1 1   10    0   58 o  193.571   2.7934  374.697   10.893  374.697   10.893  374.697   10.893  193.571   2.7934  193.571   2.7934 -0.000000 0.000000 
1 1 1   10    0   59 o   22.184   9.1259   4.9215   4.8819   4.9215   4.8819   4.9215   4.8819   22.184   9.1259   22.184   9.1259 -0.000000 0.000000 
1 1 1   10    1    0 o   26.025   0.9161   6.7732   0.4852   6.7732   0.4852   6.7732   0.4852   26.025   0.9161   26.025   0.9161 -0.000000 0.000000 
1 1 1   10    1    1 o   76.006   0.8330   57.824   0.9004   56.206   1.8518   59.355   1.7527   74.971   1.2250   77.042   1.1292 -2.071518 1.666053 
1 1 1   10    1    2 f   23.841   0.7822   5.6833   0.2698   5.7533   0.5446   5.6147   0.5347   23.986   1.1096   23.695   1.1027 0.2907486 1.564364 
1 1 1   10    1    3 o  105.021   1.0631  110.400   1.5831  108.293   3.3272  112.313   3.0202  104.064   1.5865  105.978   1.4155 -1.914085 2.126198 
1 1 1   10    1    4 o   90.613   0.8769   82.103   1.1313   83.269   2.2776   80.952   2.2478   91.252   1.2395   89.973   1.2406 1.278610 1.753729 
1 1 1   10    1    5 o   54.713   0.6819   29.935   0.5322   30.014   1.0695   29.856   1.0596   54.785   0.9675   54.640   0.9611 0.1447906 1.363751 
1 1 1   10    1    6 o   24.254   0.6906   5.9579   0.2360   6.5752   0.4357   5.2285   0.5149   25.642   0.8360   22.866   1.0995 2.776300 1.381234 
1 1 1   10    1    7 o  118.430   0.9349  140.256   1.5745  140.832   3.1589  139.683   3.1391  118.673   1.3235  118.188   1.3206 0.4849548 1.869702 
1 1 1   10    1    8 o  124.632   0.9944  155.331   1.7626  156.349   3.5352  154.319   3.5154  125.040   1.4057  124.225   1.4069 0.8143921 1.988849 
1 1 1   10    1    9 o  113.552   0.9182  128.934   1.4828  130.147   2.9905  127.741   2.9410  114.082   1.3032  113.023   1.2937 1.059547 1.836310 
1 1 1   10    1   10 o  169.088   1.6093  285.876   3.8736  282.852   7.6447  288.982   7.8526  168.182   2.2576  169.995   2.2942 -1.812546 3.218685 
1 1 1   10    1   11 o  201.029   1.4908  404.127   4.2605  404.345   8.5260  403.909   8.5161  201.083   2.1089  200.975   2.1076 0.1083679 2.981578 
1 1 1   10    1   12 o   51.717   0.6442   26.735   0.4751   25.736   0.9308   27.776   0.9704   50.731   0.9093   52.703   0.9128 -1.972168 1.288367 
1 1 1   10    1   13 o   49.321   0.6331   24.325   0.4456   24.291   0.8912   24.360   0.8912   49.285   0.8960   49.356   0.8947 -0.7027435E-01 1.266239 
1 1 1   10    1   14 o  219.426   1.6269  481.470   5.0749  483.990   10.190  478.969   10.110  219.998   2.3038  218.854   2.2978 1.144012 3.253793 
1 1 1   10    1   15 o  200.469   1.4958  401.878   4.2629  402.275   8.5557  401.483   8.4963  200.568   2.1216  200.370   2.1090 0.1975861 2.991556 
1 1 1   10    1   16 o   41.107   0.6653   16.898   0.3911   17.151   0.7823   16.646   0.7823   41.414   0.9340   40.799   0.9477 0.6142845 1.330560 
1 1 1   10    1   17 o  151.030   1.2892  228.097   2.7701  225.973   5.5156  230.241   5.5652  150.324   1.8235  151.737   1.8229 -1.412933 2.578388 
1 1 1   10    1   18 o   83.776   0.7928   70.153   0.9450   71.723   1.9409   68.663   1.8418   84.689   1.1382   82.863   1.1040 1.826195 1.585693 
1 1 1   10    1   19 o   58.705   0.7095   34.436   0.5935   35.490   1.2279   33.450   1.1487   59.574   1.0218   57.836   0.9847 1.737411 1.419032 
1 1 1   10    1   20 o   63.848   0.8692   40.873   0.7891   38.332   1.6240   43.274   1.5349   61.913   1.2979   65.783   1.1565 -3.869591 1.738380 
1 1 1   10    1   21 o  119.532   1.0496  142.949   1.7785  141.456   3.7332  144.308   3.3965  118.935   1.5592  120.128   1.4055 -1.192947 2.099172 
1 1 1   10    1   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   25 o   92.885   1.0050   86.221   1.3260   87.448   2.7925   85.111   2.5251   93.514   1.4814   92.256   1.3585 1.257988 2.009982 
1 1 1   10    1   26 o  116.070   1.7213  134.745   2.8544  131.464   5.7137  138.020   5.7038  114.658   2.4651  117.482   2.4029 -2.823906 3.442525 
1 1 1   10    1   27 o  134.044   1.3383  179.680   2.5548  179.481   5.1294  179.877   5.0898  133.971   1.9009  134.118   1.8843 -0.1477509 2.676558 
1 1 1   10    1   28 o   34.276   1.6766   11.735   0.8339   11.576   1.5448   11.922   1.8121   34.023   2.1991   34.529   2.5313 -0.5055733 3.353136 
1 1 1   10    1   29 o   70.663   0.9188   49.965   0.9256   51.334   1.8220   48.551   1.8815   71.648   1.2604   69.679   1.3373 1.968895 1.837654 
1 1 1   10    1   30 o  131.856   1.3759  173.860   2.5845  174.391   5.1790  173.332   5.1592  132.057   1.9465  131.656   1.9450 0.4017944 2.751707 
1 1 1   10    1   31 o  111.768   1.3063  124.821   2.0638  123.641   3.8223  126.206   4.4858  111.194   1.7057  112.341   1.9791 -1.147346 2.612670 
1 1 1   10    1   32 o   56.947   1.3809   32.495   1.1212   31.559   2.4063   33.312   2.0993   56.177   2.1023   57.716   1.7909 -1.538914 2.761711 
1 1 1   10    1   33 o   4.0727   8.3659  -0.1443   0.9922  -1.1586   2.2379   0.6635   1.7824   0.0000   14.960   8.1453   7.4940 -8.145312 16.73186 
1 1 1   10    1   34 o   93.698   1.2472   87.878   1.6655   84.774   3.3965   90.864   3.2678   92.073   1.8264   95.323   1.6989 -3.249794 2.494381 
1 1 1   10    1   35 o   28.937   2.1545   8.4115   0.9229   7.5951   1.8914   9.1894   1.8022   27.559   3.2409   30.314   2.8396 -2.754787 4.308908 
1 1 1   10    1   36 o   52.663   1.5023   27.738   1.1412   27.182   2.2875   28.291   2.2776   52.136   2.1494   53.189   2.0995 -1.052990 3.004674 
1 1 1   10    1   37 o   82.412   1.3925   67.950   1.6411   66.099   3.3173   69.762   3.2480   81.301   2.0152   83.524   1.9222 -2.222893 2.784931 
1 1 1   10    1   38 o  132.823   3.2211  173.078   5.7435  161.399   9.2687  192.107   15.101  127.043   3.5969  138.602   5.3446 -11.55952 6.442255 
1 1 1   10    1   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   40 f   58.417   1.5386   34.106   1.2934   33.440   2.5053   34.817   2.6736   57.828   2.1271   59.006   2.2237 -1.178116 3.077200 
1 1 1   10    1   41 o   39.180   1.9215   15.347   1.1014   14.913   2.1686   15.794   2.2379   38.617   2.7126   39.742   2.7223 -1.124706 3.843069 
1 1 1   10    1   42 o   35.967   2.1809   12.943   1.1557   12.675   2.3568   13.200   2.2677   35.602   3.1689   36.332   2.9971 -0.7295990 4.361706 
1 1 1   10    1   43 o   67.425   1.4852   45.418   1.4361   46.838   2.9905   44.105   2.7628   68.439   2.1510   66.412   2.0484 2.026741 2.970352 
1 1 1   10    1   44 o   51.715   1.8166   26.732   1.3604   26.251   2.6439   27.242   2.8024   51.236   2.5183   52.193   2.6189 -0.9574089 3.633232 
1 1 1   10    1   45 o   52.288   1.9129   27.344   1.4503   27.529   2.8519   27.152   2.9509   52.468   2.6508   52.108   2.7585 0.3598251 3.825724 
1 1 1   10    1   46 o   82.323   1.5119   67.783   1.7818   68.317   3.4955   67.227   3.6342   82.654   2.0882   81.992   2.1870 0.6615829 3.023827 
1 1 1   10    1   47 o   44.622   2.1903   19.961   1.4248   18.755   2.9311   21.102   2.7727   43.307   3.2613   45.937   2.9248 -2.629719 4.380697 
1 1 1   10    1   48 o   71.289   1.6838   50.825   1.7254   52.740   3.4757   48.938   3.4262   72.622   2.3548   69.955   2.4074 2.666977 3.367650 
1 1 1   10    1   49 o   91.966   1.5820   84.594   2.0817   83.408   4.2085   85.755   4.1194   91.328   2.2757   92.604   2.1981 -1.275940 3.163954 
1 1 1   10    1   50 o   8.2009   7.9570   0.8443   1.4350   1.5745   2.9410   0.1485   2.8024   12.548   8.7019   3.8540   13.324 8.693800 15.91403 
1 1 1   10    1   51 f   20.051   4.6832   4.0204   1.5472   4.0501   3.0896   3.9907   3.0995   20.125   6.5953   19.977   6.6506 0.1481609 9.366345 
1 1 1   10    1   52 o   47.041   2.3131   22.107   1.5901   23.994   3.2876   20.340   3.0796   48.983   3.2481   45.099   3.2940 3.883812 4.626109 
1 1 1   10    1   53 o   61.160   2.0438   37.354   1.8055   38.708   3.7926   36.124   3.4460   62.216   2.9767   60.103   2.8015 2.112938 4.087686 
1 1 1   10    1   54 o  115.804   1.7528  134.099   2.9013  132.722   5.7632  135.495   5.8424  115.205   2.4747  116.402   2.4831 -1.197151 3.505699 
1 1 1   10    1   55 o   22.415   5.0004   5.0483   1.8270   5.7731   3.6639   4.3274   3.6441   24.027   6.6924   20.802   7.4314 3.224993 10.00073 
1 1 1   10    1   56 o   72.613   2.1471   52.734   2.2503   50.799   4.4759   54.691   4.5254   71.274   3.0737   73.953   2.9988 -2.679695 4.294221 
1 1 1   10    1   57 o   82.651   1.9706   68.315   2.3418   68.733   4.6442   67.891   4.7234   82.905   2.7551   82.396   2.8181 0.5091934 3.941147 
1 1 1   10    1   58 o   22.064   5.6706   5.2797   1.9406   3.0301   4.2877   7.1396   3.5451   17.407   9.6443   26.720   5.9674 -9.312807 11.34115 
1 1 1   10    1   59 f  105.905   1.8371  111.989   2.7769  115.878   5.8721  108.501   5.2681  107.647   2.6938  104.164   2.4988 3.482971 3.674294 
1 1 1   10    2    0 o  104.173   1.5240  108.521   3.1985  108.521   3.1985  108.521   3.1985  104.173   1.5240  104.173   1.5240 -0.000000 0.000000 
1 1 1   10    2    1 o   82.491   0.7761   66.915   0.8917   58.919   1.5448   77.833   2.1092   76.759   0.9997   88.223   1.1874 -11.46404 1.552222 
1 1 1   10    2    2 f   91.271   0.6930   83.343   0.8981   84.675   1.7527   81.942   1.8418   92.019   0.9475   90.522   1.0117 1.497231 1.386096 
1 1 1   10    2    3 o  148.874   1.3262  221.626   2.8097  223.131   5.6543  220.140   5.5850  149.376   1.8808  148.371   1.8703 1.004379 2.652435 
1 1 1   10    2    4 o   55.621   0.8933   30.942   0.7105   30.291   1.4259   31.589   1.4160   55.038   1.2805   56.204   1.2459 -1.166126 1.786645 
1 1 1   10    2    5 o  114.208   1.0659  130.430   1.7328  130.930   3.4955  129.939   3.4361  114.424   1.5174  113.991   1.4974 0.4335251 2.131796 
1 1 1   10    2    6 o   43.368   0.5878   18.798   0.3635   19.151   0.7526   18.468   0.7031   43.762   0.8516   42.974   0.8104 0.7877502 1.175531 
1 1 1   10    2    7 o   66.360   0.9146   44.035   0.8660   44.006   1.6933   44.066   1.7725   66.337   1.2642   66.382   1.3219 -0.4476929E-01 1.829160 
1 1 1   10    2    8 o   67.389   0.6861   45.414   0.6585   45.224   1.3269   45.601   1.3071   67.249   0.9794   67.528   0.9610 -0.2791977 1.372156 
1 1 1   10    2    9 o   97.598   0.8510   95.469   1.1774   90.280   2.4261  100.361   2.2875   95.016   1.2682  100.180   1.1352 -5.164368 1.702094 
1 1 1   10    2   10 o  112.547   0.8740  126.635   1.3982  124.543   2.7430  128.811   2.8519  111.599   1.2222  113.495   1.2495 -1.896080 1.747912 
1 1 1   10    2   11 o  144.397   1.2016  208.965   2.4579  198.642   5.0898  218.605   4.7532  140.941   1.7942  147.853   1.5987 -6.912643 2.403188 
1 1 1   10    2   12 o  245.144   1.7577  600.956   6.1245  601.254   12.299  600.660   12.200  245.205   2.4952  245.084   2.4764 0.1211853 3.515442 
1 1 1   10    2   13 o   27.600   0.6988   7.6249   0.2773   7.1495   0.5545   8.1002   0.5545   26.739   1.0176   28.461   0.9581 -1.722178 1.397646 
1 1 1   10    2   14 o   65.415   1.1854   43.337   1.0892   32.955   2.1587   53.909   2.1983   57.407   1.8504   73.423   1.4821 -16.01592 2.370758 
1 1 1   10    2   15 o   27.752   0.7910   7.6725   0.3156   8.5458   0.6734   6.9020   0.5941   29.233   1.1299   26.272   1.1074 2.961546 1.582096 
1 1 1   10    2   16 o  186.392   1.3948  347.418   3.6959  346.941   7.3476  347.901   7.4367  186.263   1.9620  186.521   1.9830 -0.2576599 2.789588 
1 1 1   10    2   17 o   96.320   0.8798   92.649   1.2013   90.419   2.2677   95.162   2.5548   95.089   1.1850   97.551   1.3008 -2.462242 1.759637 
1 1 1   10    2   18 o   52.619   0.8286   27.734   0.6192   26.994   1.3170   28.390   1.1685   51.956   1.2524   53.282   1.0854 -1.326744 1.657278 
1 1 1   10    2   19 o   2.5854   4.6141  -0.0477   0.3380  -0.2773   0.5842   0.2674   0.8021   0.0000   7.6436   5.1707   5.1707 -5.170734 9.228254 
1 1 1   10    2   20 o  125.297   1.2711  156.381   2.2601  143.555   4.2382  171.034   4.8423  119.814   1.7558  130.780   1.8384 -10.96558 2.542141 
1 1 1   10    2   21 o  168.693   2.5816  284.406   6.2212  276.723   12.101  292.537   12.804  166.350   3.5982  171.037   3.7029 -4.687241 5.163208 
1 1 1   10    2   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   24 o  168.392   3.3138  283.553   8.0000  282.912   15.814  284.209   16.190  168.200   4.6371  168.585   4.7354 -0.3851776 6.627676 
1 1 1   10    2   25 o   91.288   1.6837   83.555   2.1798   86.121   4.0699   80.596   4.6937   92.802   2.1675   89.775   2.5772 3.026421 3.367462 
1 1 1   10    2   26 o   39.868   1.0540   15.918   0.6030   16.369   1.1586   15.428   1.2576   40.458   1.4073   39.278   1.5695 1.179794 2.108089 
1 1 1   10    2   27 o  138.799   1.2453  192.822   2.4518  188.938   5.1096  196.404   4.7135  137.455   1.8463  140.144   1.6717 -2.689636 2.490640 
1 1 1   10    2   28 o  127.029   1.3038  161.353   2.3589  160.369   4.6640  162.360   4.7730  126.637   1.8283  127.421   1.8594 -0.7834396 2.607654 
1 1 1   10    2   29 o  180.612   1.5328  326.386   3.9208  322.908   8.2685  329.522   7.4565  179.696   2.2861  181.527   2.0423 -1.831223 3.065551 
1 1 1   10    2   30 o  256.740   2.0894  659.152   7.6298  660.174   15.279  658.134   15.240  256.938   2.9564  256.541   2.9532 0.3972778 4.178718 
1 1 1   10    2   31 o  116.656   1.2894  136.082   2.1438  137.525   4.3075  134.653   4.2679  117.271   1.8224  116.040   1.8246 1.230843 2.578866 
1 1 1   10    2   32 o  155.781   1.3614  242.675   3.0177  242.084   6.0009  243.272   6.0702  155.590   1.9166  155.972   1.9339 -0.3813934 2.722769 
1 1 1   10    2   33 o   35.667   1.8319   12.681   0.9541   13.556   2.0399   11.913   1.7923   36.819   2.6731   34.515   2.5055 2.304379 3.663792 
1 1 1   10    2   34 o  179.678   1.4714  322.841   3.7604  323.492   7.5456  322.194   7.4961  179.859   2.0856  179.498   2.0761 0.3609772 2.942731 
1 1 1   10    2   35 o  100.777   1.2366  101.571   1.7774  100.400   3.5748  102.728   3.5352  100.200   1.7682  101.355   1.7292 -1.154556 2.473202 
1 1 1   10    2   36 o   46.921   1.7805   22.016   1.2130   22.498   2.4360   21.538   2.4162   47.432   2.5019   46.409   2.5340 1.023575 3.560960 
1 1 1   10    2   37 o   92.667   2.1961   86.063   2.8856   87.894   5.2978   83.873   6.3375   93.752   2.7841   91.582   3.3970 2.169258 4.392144 
1 1 1   10    2   38 o  218.540   3.3369  464.492   9.7020  420.159   15.497  538.711   25.944  204.978   3.7460  232.101   5.5233 -27.12360 6.673767 
1 1 1   10    2   39 o  103.022   3.0030  108.627   3.9028   97.865   10.774  114.739   6.1197   98.927   5.3032  107.116   2.8195 -8.189392 6.006095 
1 1 1   10    2   40 o   71.501   1.3601   51.113   1.3932   50.463   2.7331   51.790   2.8420   71.037   1.8983   71.965   1.9482 -0.9279022 2.720128 
1 1 1   10    2   41 o   26.876   2.7130   7.2266   1.1036   7.3476   2.1587   7.1000   2.2577   27.106   3.7259   26.646   3.9446 0.4605560 5.426053 
1 1 1   10    2   42 o   0.0000   13.452  -0.8970   1.8089  -0.2278   3.5451  -1.5943   3.6936   0.0000   18.828   0.0000   19.219 0.000000 26.90475 
1 1 1   10    2   43 o  142.269   1.5701  202.392   3.1831  203.465   6.4465  201.346   6.2880  142.641   2.2421  141.896   2.1987 0.7447510 3.140226 
1 1 1   10    2   44 o   25.703   3.1293   6.7937   1.1980   5.0304   2.5152   8.3972   2.2875   22.429   5.0407   28.978   3.7095 -6.549391 6.258505 
1 1 1   10    2   45 o   40.873   2.2558   16.702   1.3536   17.864   2.7628   15.586   2.6538   42.266   3.1509   39.480   3.2290 2.786156 4.511588 
1 1 1   10    2   46 o   48.165   1.9547   23.208   1.3688   22.686   2.7727   23.716   2.7034   47.630   2.8267   48.699   2.7007 -1.069088 3.909489 
1 1 1   10    2   47 o  130.340   1.6294  169.852   3.0295  166.588   5.9711  173.213   6.1494  129.069   2.2928  131.610   2.3158 -2.541321 3.258837 
1 1 1   10    2   48 o   73.182   1.5827   53.532   1.6555   53.117   3.1292   53.998   3.5154   72.881   2.1160   73.483   2.3542 -0.6021347 3.165443 
1 1 1   10    2   49 o   87.529   1.6188   76.612   2.0299   77.298   4.0798   75.932   4.0402   87.919   2.2904   87.139   2.2882 0.7806091 3.237530 
1 1 1   10    2   50 o   39.249   2.7516   15.414   1.6017   16.309   3.2183   14.527   3.1886   40.385   3.8053   38.114   3.9756 2.270649 5.503207 
1 1 1   10    2   51 f   49.822   2.2270   24.871   1.6107   25.707   3.0796   23.954   3.3767   50.702   2.9511   48.943   3.3360 1.758980 4.453979 
1 1 1   10    2   52 o   33.539   3.2351   11.250   1.6386   11.150   3.3173   11.348   3.2381   33.392   4.6443   33.687   4.5049 -0.2952461 6.470206 
1 1 1   10    2   53 o   45.746   2.7675   20.903   1.8644   22.706   3.8619   19.221   3.6045   47.651   3.8933   43.841   3.9343 3.809772 5.534996 
1 1 1   10    2   54 o   94.521   1.7747   89.324   2.4032   87.725   4.7333   90.973   4.8819   93.662   2.4936   95.380   2.5257 -1.718132 3.549303 
1 1 1   10    2   55 o   93.891   1.7983   88.142   2.4148   88.508   5.0304   87.805   4.6442   94.079   2.6366   93.704   2.4462 0.3744125 3.596590 
1 1 1   10    2   56 o   52.122   2.7153   27.171   2.0738   27.380   4.0699   26.954   4.2283   52.326   3.7543   51.918   3.9239 0.4084663 5.430604 
1 1 1   10    2   57 o   35.778   3.8268   12.863   2.0714   11.447   4.2184   14.230   4.0699   33.834   5.7461   37.722   5.0557 -3.888668 7.653647 
1 1 1   10    2   58 o   58.880   2.6452   34.668   2.2726   34.530   4.5452   34.807   4.5452   58.762   3.7479   58.997   3.7339 -0.2354507 5.290459 
1 1 1   10    3    0 o  128.635   1.7927  165.469   4.6442  165.469   4.6442  165.469   4.6442  128.635   1.7927  128.635   1.7927 -0.000000 0.000000 
1 1 1   10    3    1 o  167.973   1.6209  282.149   3.8768  281.714   7.7437  282.585   7.7635  167.843   2.2912  168.103   2.2935 -0.2593842 3.241863 
1 1 1   10    3    2 o   63.462   0.9310   40.273   0.8441   41.451   1.7032   39.114   1.6735   64.383   1.3094   62.542   1.3239 1.841228 1.862060 
1 1 1   10    3    3 o   79.062   1.3187   59.595   1.4231   45.759   2.3073   81.863   3.7134   67.645   1.6844   90.478   2.0293 -22.83286 2.637335 
1 1 1   10    3    4 o  239.245   1.9200  572.717   6.5191  563.041   13.467  581.796   12.635  237.285   2.8210  241.204   2.6052 -3.919662 3.839931 
1 1 1   10    3    5 o  256.908   1.9472  659.995   7.1121  655.450   14.131  664.600   14.319  256.018   2.7450  257.798   2.7623 -1.780762 3.894304 
1 1 1   10    3    6 o   48.314   0.7349   23.327   0.5069   23.865   1.0497   22.825   0.9803   48.852   1.0628   47.776   1.0152 1.076046 1.469729 
1 1 1   10    3    7 f  115.469   1.0484  133.331   1.7230  132.870   3.4460  133.791   3.4460  115.270   1.4852  115.668   1.4802 -0.3987732 2.096827 
1 1 1   10    3    8 f   95.654   1.0731   91.497   1.4631   92.152   2.9311   90.845   2.9212   95.996   1.5147   95.312   1.5203 0.6832428 2.146109 
1 1 1   10    3    9 o  154.836   1.3785  239.742   3.0375  239.757   6.0999  239.727   6.0504  154.841   1.9574  154.831   1.9417 0.9597778E-02 2.757058 
1 1 1   10    3   10 o   37.597   0.8615   14.135   0.4652   14.160   0.9506   14.111   0.9110   37.630   1.2426   37.565   1.1936 0.6584549E-01 1.723033 
1 1 1   10    3   11 o   51.354   0.7777   26.425   0.5690   27.737   1.1091   25.043   1.1685   52.666   1.0426   50.043   1.1542 2.622417 1.555361 
1 1 1   10    3   12 o  184.989   1.5021  342.147   3.9399  343.594   8.2685  340.831   7.5258  185.363   2.2171  184.616   2.0271 0.7467499 3.004113 
1 1 1   10    3   13 o  107.922   1.1387  115.543   1.7384  134.930   3.8223   99.371   3.1886  116.159   1.6338   99.685   1.5867 16.47462 2.277484 
1 1 1   10    3   14 o   22.259   0.8275   4.9494   0.2670   5.1393   0.5545   4.7730   0.5149   22.670   1.1917   21.847   1.1483 0.8230267 1.654932 
1 1 1   10    3   15 o  142.003   1.2113  201.396   2.4375  196.889   4.6046  206.465   5.1790  140.317   1.6313  143.689   1.7910 -3.371628 2.422554 
1 1 1   10    3   16 o  196.918   1.7334  387.770   4.8571  386.402   9.7242  389.135   9.7044  196.571   2.4581  197.265   2.4446 -0.6939545 3.466715 
1 1 1   10    3   17 o   65.819   0.9455   43.412   0.8845   41.669   1.8518   45.006   1.6933   64.552   1.4187   67.087   1.2504 -2.535057 1.891089 
1 1 1   10    3   18 o   79.340   0.9262   62.975   1.0472   60.642   2.0993   65.296   2.0894   77.873   1.3364   80.806   1.2827 -2.933037 1.852378 
1 1 1   10    3   19 o   41.207   1.3586   16.748   0.7854   24.310   1.8121   10.962   1.3863   49.306   1.8046   33.109   2.0313 16.19673 2.717142 
1 1 1   10    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   23 o   59.595   1.4564   35.009   1.2269   46.323   2.7925   26.142   2.1884   68.061   2.0214   51.130   2.0971 16.93174 2.912712 
1 1 1   10    3   24 o   65.052   0.9618   42.331   0.8937   43.630   1.7824   41.026   1.7923   66.053   1.3357   64.051   1.3842 2.001724 1.923581 
1 1 1   10    3   25 o  160.202   1.5882  256.767   3.6144  253.650   7.5060  259.661   6.9713  159.264   2.3393  161.140   2.1488 -1.875992 3.176411 
1 1 1   10    3   26 o  141.312   1.3474  199.691   2.7107  199.840   5.4562  199.543   5.3869  141.365   1.9168  141.260   1.8940 0.1051178 2.694748 
1 1 1   10    3   27 f  146.679   1.3480  214.911   2.8022  219.477   5.9612  210.862   5.2879  148.148   1.9985  145.211   1.8095 2.936707 2.695932 
1 1 1   10    3   28 o   95.017   1.2052   90.282   1.6339   89.151   3.2579   91.419   3.2777   94.420   1.7097   95.613   1.6989 -1.193291 2.410310 
1 1 1   10    3   29 o   54.307   1.2248   29.479   0.9547   29.984   1.9706   29.004   1.8518   54.758   1.7707   53.855   1.6926 0.9025917 2.449550 
1 1 1   10    3   30 f   36.690   1.3029   13.448   0.6923   12.923   1.3368   14.012   1.4358   35.948   1.8136   37.432   1.8712 -1.484406 2.605853 
1 1 1   10    3   31 o  259.706   2.0671  674.400   7.6335  667.363   15.071  681.622   15.468  258.334   2.9008  261.079   2.9456 -2.745331 4.134142 
1 1 1   10    3   32 o  116.279   1.2209  135.195   2.0223  136.782   4.0897  133.643   4.0006  116.954   1.7355  115.604   1.7175 1.349800 2.441728 
1 1 1   10    3   33 o  229.948   1.9719  528.737   6.4506  531.106   13.051  526.422   12.754  230.457   2.8144  229.439   2.7628 1.018448 3.943887 
1 1 1   10    3   34 o  168.376   1.8747  285.367   4.3913  268.444   9.8529  298.973   7.9219  163.843   2.9797  172.908   2.2758 -9.065781 3.749404 
1 1 1   10    3   35 o  148.304   1.3618  219.673   2.8668  213.912   5.4562  226.052   6.0405  146.257   1.8535  150.350   1.9956 -4.093079 2.723572 
1 1 1   10    3   36 o   88.242   1.1403   77.871   1.4358   77.348   2.8915   78.387   2.8519   87.948   1.6288   88.537   1.5962 -0.5891418 2.280521 
1 1 1   10    3   37 o  112.457   3.3799  119.712   4.9362  102.252   7.5060  153.250   14.418  101.120   3.6457  123.794   5.6925 -22.67419 6.759843 
1 1 1   10    3   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   39 o   69.784   1.1161   48.662   1.1129   47.175   2.1587   50.245   2.2974   68.684   1.5539   70.884   1.6024 -2.199471 2.232114 
1 1 1   10    3   40 o   51.173   1.2344   26.187   0.9085   26.152   1.8022   26.222   1.8319   51.139   1.7327   51.207   1.7586 -0.6772614E-01 2.468790 
1 1 1   10    3   41 o   55.574   1.1829   30.877   0.9417   31.113   1.9607   30.658   1.8121   55.779   1.7307   55.370   1.6129 0.4098206 2.365743 
1 1 1   10    3   42 o   96.023   1.5396   92.294   2.1104   89.448   4.3274   95.004   4.1194   94.577   2.2607   97.470   2.0907 -2.892654 3.079293 
1 1 1   10    3   43 o   37.940   2.2827   14.360   1.2742   13.259   2.4261   15.576   2.6836   36.413   3.1915   39.467   3.2647 -3.053703 4.565495 
1 1 1   10    3   44 o   24.657   3.3813   6.0268   1.2834   5.0799   2.3469   7.1693   2.8321   22.539   4.7135   26.776   4.8494 -4.236917 6.762650 
1 1 1   10    3   45 o   63.333   1.5994   40.105   1.4579   39.293   2.8816   40.937   2.9509   62.684   2.2579   63.982   2.2659 -1.297749 3.198809 
1 1 1   10    3   46 o   58.692   1.8611   34.439   1.5790   33.401   3.1094   35.510   3.2084   57.793   2.6302   59.590   2.6338 -1.796852 3.722235 
1 1 1   10    3   47 o   39.515   2.6381   15.651   1.5393   16.646   3.0202   14.616   3.1391   40.799   3.5471   38.231   3.9059 2.568626 5.276175 
1 1 1   10    3   48 o   55.830   2.0297   31.160   1.6431   30.559   3.2183   31.787   3.3569   55.280   2.8380   56.380   2.9024 -1.099678 4.059326 
1 1 1   10    3   49 o   34.223   3.1453   11.699   1.6195   11.130   3.1292   12.309   3.3569   33.362   4.3996   35.084   4.4961 -1.721630 6.290546 
1 1 1   10    3   50 o   47.897   2.4376   22.931   1.7096   23.479   3.5055   22.409   3.3371   48.455   3.4915   47.338   3.4025 1.116428 4.875146 
1 1 1   10    3   51 o   62.861   2.0949   39.510   1.9059   39.124   3.7629   39.907   3.8619   62.549   2.9389   63.172   2.9861 -0.6222420 4.189759 
1 1 1   10    3   52 o   72.569   1.9046   52.666   1.9903   54.661   4.0105   50.700   3.9511   73.933   2.6642   71.204   2.7224 2.729118 3.809150 
1 1 1   10    3   53 o  130.201   1.8437  169.460   3.4263  172.302   7.0406  166.766   6.6742  131.264   2.6550  129.138   2.5588 2.125732 3.687338 
1 1 1   10    3   54 o   32.177   4.0106   10.427   1.9706   12.111   3.9313   8.7339   3.9511   34.800   5.2520   29.553   6.0628 5.247139 8.021259 
1 1 1   10    3   55 o   44.899   2.9313   20.160   1.9452   21.666   3.9610   18.706   3.8223   46.547   4.0763   43.250   4.2136 3.297226 5.862654 
1 1 1   10    3   56 o   33.367   3.2849   11.090   1.6521   9.8925   3.1094   12.447   3.5253   31.452   4.6057   35.281   4.6849 -3.828413 6.569745 
1 1 1   10    3   57 o   46.790   3.2739   22.014   2.2486   23.419   4.2283   20.419   4.8027   48.393   4.1875   45.187   5.0338 3.206257 6.547878 
1 1 1   10    3   58 o   28.442   4.9006   8.1020   2.2077   8.5260   4.3472   7.6645   4.4858   29.199   6.6799   27.685   7.1724 1.514502 9.801261 
1 1 1   10    4    0 o   95.655   1.4997   91.498   2.8915   91.498   2.8915   91.498   2.8915   95.655   1.4997   95.655   1.4997 -0.000000 0.000000 
1 1 1   10    4    1 o   80.916   0.9313   65.466   1.0742   66.099   2.1785   64.851   2.1191   81.301   1.3289   80.530   1.3052 0.7709961 1.862654 
1 1 1   10    4    2 o  157.351   1.6518  247.949   3.6780  242.193   7.8229  253.056   6.9416  155.626   2.4934  159.077   2.1671 -3.451797 3.303516 
1 1 1   10    4    3 o  152.791   1.7366  233.411   3.7818  236.865   7.6843  230.063   7.4466  153.904   2.4765  151.678   2.4352 2.226227 3.473225 
1 1 1   10    4    4 o   32.200   1.0547   10.390   0.4900   9.7638   1.0001   10.992   0.9605   31.247   1.5614   33.154   1.4183 -1.906654 2.109353 
1 1 1   10    4    5 o  123.242   1.2551  151.853   2.2027  155.052   4.4759  148.754   4.3373  124.520   1.7845  121.965   1.7653 2.555107 2.510106 
1 1 1   10    4    6 o   89.861   0.7860   80.749   1.0051   79.635   2.0003   81.873   2.0201   89.239   1.1138   90.484   1.1095 -1.245216 1.572094 
1 1 1   10    4    7 o   31.142   0.6694   9.7539   0.2963   8.9221   0.6239   10.506   0.5644   29.870   1.0266   32.414   0.8593 -2.543827 1.338793 
1 1 1   10    4    8 o   40.208   0.7906   16.176   0.4555   16.656   0.9011   15.685   0.9209   40.812   1.0895   39.605   1.1461 1.206764 1.581256 
1 1 1   10    4    9 o   95.588   1.1676   90.649   1.5804  103.688   3.4856   79.833   2.8915  101.827   1.6974   89.349   1.6037 12.47792 2.335167 
1 1 1   10    4   10 o   77.481   0.9253   60.034   1.0223   60.098   2.0201   59.969   2.0696   77.523   1.2921   77.440   1.3249 0.8307648E-01 1.850692 
1 1 1   10    4   11 o   83.967   0.9215   70.503   1.0992   70.545   2.3073   70.466   2.0993   83.991   1.3625   83.944   1.2413 0.4718018E-01 1.843100 
1 1 1   10    4   12 o   62.690   0.8685   39.280   0.7762   38.718   1.4953   39.887   1.6141   62.224   1.1901   63.156   1.2652 -0.9319496 1.736984 
1 1 1   10    4   13 o   49.118   1.3522   24.184   0.9528   20.845   1.8716   27.648   1.9409   45.656   2.0056   52.581   1.8143 -6.925056 2.704451 
1 1 1   10    4   14 o  130.702   1.1120  170.526   2.0588  176.391   4.3967  165.360   3.8718  132.812   1.6450  128.592   1.4968 4.219986 2.224051 
1 1 1   10    4   15 o  220.649   1.8479  486.862   5.8003  487.307   11.586  486.416   11.616  220.750   2.6088  220.548   2.6178 0.2019501 3.695745 
1 1 1   10    4   16 o   66.275   0.9317   43.939   0.8813   41.719   1.7527   46.185   1.7725   64.590   1.3428   67.959   1.2918 -3.369301 1.863348 
1 1 1   10    4   17 f  125.602   1.4750  158.242   2.6299  146.764   5.3968  169.153   5.1294  121.146   2.2073  130.059   1.9572 -8.912773 2.950075 
1 1 1   10    4   18 o  172.439   3.0530  293.799   7.0837  280.377   11.606  314.827   18.181  167.445   3.4304  177.434   5.0514 -9.989166 6.106043 
1 1 1   10    4   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   22 o  101.239   1.2523  103.539   1.7683   93.350   3.8817  112.065   3.2480   96.618   1.9884  105.861   1.5231 -9.243210 2.504688 
1 1 1   10    4   23 o   74.232   1.3136   54.603   1.3835   62.128   3.0896   48.502   2.5053   78.821   1.9361   69.643   1.7760 9.177757 2.627286 
1 1 1   10    4   24 o   11.940   2.8430   1.4378   0.5561   1.6042   1.0695   1.2576   1.1586   12.666   3.6856   11.214   4.3298 1.451361 5.686033 
1 1 1   10    4   25 o   74.897   0.9475   56.096   1.0125   56.671   2.0300   55.523   2.0201   75.280   1.3364   74.514   1.3434 0.7668381 1.894934 
1 1 1   10    4   26 o   71.737   1.2623   51.480   1.2918   51.819   2.4657   51.106   2.7133   71.986   1.6927   71.489   1.8731 0.4969330 2.524680 
1 1 1   10    4   27 o  186.682   1.6679  348.465   4.4307  352.585   8.9716  344.445   8.7537  187.773   2.3739  185.592   2.3435 2.180115 3.335823 
1 1 1   10    4   28 o  103.116   1.1003  106.337   1.6165  107.312   3.2183  105.352   3.2480  103.592   1.5419  102.641   1.5702 0.9507065 2.200659 
1 1 1   10    4   29 o  128.848   1.2682  166.016   2.3270  166.796   4.6739  165.241   4.6343  129.150   1.7970  128.546   1.7901 0.6033020 2.536488 
1 1 1   10    4   30 o  159.503   1.5056  254.404   3.4186  255.472   6.8921  253.353   6.7831  159.835   2.1416  159.171   2.1167 0.6642914 3.011162 
1 1 1   10    4   31 o   28.382   1.6308   8.0577   0.6803   8.1398   1.3269   7.9714   1.3962   28.530   2.2377   28.234   2.3729 0.2965622 3.261612 
1 1 1   10    4   32 o  139.912   1.4877  194.333   2.9186  209.426   6.6544  182.541   5.1988  144.716   2.2812  135.108   1.9104 9.607849 2.975467 
1 1 1   10    4   33 o  111.081   1.2229  123.389   1.9358  123.374   3.8421  123.404   3.9015  111.074   1.7163  111.087   1.7424 -0.1336670E-01 2.445732 
1 1 1   10    4   34 o  162.926   1.7476  265.017   4.0149  260.394   7.3674  270.553   8.8230  161.367   2.2669  164.485   2.6605 -3.117935 3.495285 
1 1 1   10    4   35 o   98.090   1.3974   96.174   1.9571   93.845   3.8223   98.618   4.0105   96.874   1.9532   99.307   1.9991 -2.432945 2.794864 
1 1 1   10    4   36 f  130.980   2.8295  170.947   5.2916  161.855   9.8331  181.541   11.457  127.222   3.8076  134.737   4.1866 -7.514908 5.659073 
1 1 1   10    4   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   38 o   39.779   1.6017   15.679   0.9173   12.596   1.6735   19.419   2.0300   35.491   2.2842   44.067   2.2461 -8.575916 3.203485 
1 1 1   10    4   39 o   51.792   1.1846   26.748   0.8759   25.717   1.6240   27.954   1.9013   50.711   1.5767   52.872   1.7684 -2.160519 2.369231 
1 1 1   10    4   40 f   37.896   1.4482   14.322   0.7852   13.982   1.4160   14.745   1.7626   37.393   1.8478   38.399   2.2304 -1.006027 2.896384 
1 1 1   10    4   41 o   22.230   2.1158   4.9193   0.7067   4.5155   1.3170   5.3869   1.5250   21.250   2.9009   23.210   3.0807 -1.960016 4.231572 
1 1 1   10    4   42 o   22.392   2.2338   5.0589   0.7483   5.6048   1.4259   4.4561   1.5745   23.674   2.8411   21.109   3.4478 2.564941 4.467551 
1 1 1   10    4   43 o   39.433   1.4238   15.526   0.8128   14.883   1.5547   16.230   1.7032   38.579   1.9649   40.287   2.0611 -1.707626 2.847656 
1 1 1   10    4   44 o  138.026   1.4648  190.595   2.8786  186.056   5.8325  195.018   5.6840  136.402   2.1215  139.649   2.0205 -3.246384 2.929682 
1 1 1   10    4   45 o   64.415   1.2307   41.469   1.1356   39.768   2.2181   43.254   2.3271   63.062   1.7348   65.768   1.7460 -2.705627 2.461323 
1 1 1   10    4   46 o   80.341   1.2203   64.549   1.4012   63.138   2.7925   65.970   2.8123   79.459   1.7382   81.222   1.7132 -1.762558 2.440526 
1 1 1   10    4   47 o   24.777   2.1310   6.1146   0.7856   4.9017   1.4656   7.5159   1.6933   22.140   3.0936   27.415   2.9315 -5.275427 4.261986 
1 1 1   10    4   48 o   50.877   1.6869   26.663   1.1666   21.934   2.7430   30.163   2.0300   46.834   2.8422   54.921   1.8180 -8.087040 3.373899 
1 1 1   10    4   49 o   93.001   1.6508   86.489   2.1981   86.210   4.3472   86.775   4.4462   92.850   2.3122   93.153   2.3567 -0.3034592 3.301534 
1 1 1   10    4   50 o   94.513   1.7262   89.315   2.3363   90.171   4.7532   88.488   4.5947   94.959   2.4706   94.068   2.4113 0.8905640 3.452305 
1 1 1   10    4   51 o   36.152   3.2156   13.115   1.7370   13.853   3.3272   12.309   3.6342   37.220   4.2293   35.084   4.8448 2.136501 6.431110 
1 1 1   10    4   52 o   99.016   1.7271   98.012   2.4475  100.232   4.9908   95.875   4.8027  100.116   2.4622   97.916   2.4225 2.200180 3.454131 
1 1 1   10    4   53 o   64.139   2.1257   41.137   1.9729   42.541   3.9808   39.758   3.9114   65.223   2.9834   63.054   3.0289 2.169193 4.251479 
1 1 1   10    4   54 o   65.770   2.3204   43.271   2.2092   43.749   4.3075   42.768   4.5353   66.143   3.1798   65.398   3.3801 0.7452698 4.640738 
1 1 1   10    4   55 o   49.549   2.9689   24.546   2.1681   24.974   4.4066   24.132   4.2679   49.974   4.2299   49.124   4.1672 0.8493652 5.937819 
1 1 1   10    4   56 o   71.407   2.3124   50.950   2.3868   49.096   4.6343   52.918   4.9215   70.069   3.2324   72.745   3.3075 -2.676445 4.624740 
1 1 1   10    4   57 o   36.236   3.4688   13.124   1.8736   13.061   3.4163   13.200   4.1491   36.140   4.4522   36.332   5.3205 -0.1912918 6.937563 
1 1 1   10    4   58 o   48.226   12.103   24.109   9.4034   14.735   18.577   33.718   19.042   38.386   19.330   58.067   14.569 -19.68103 24.20586 
1 1 1   10    5    0 o   93.275   1.7355   87.003   3.2678   87.003   3.2678   87.003   3.2678   93.275   1.7355   93.275   1.7355 -0.000000 0.000000 
1 1 1   10    5    1 o  102.520   1.1822  105.126   1.7134  105.391   3.1886  104.817   3.7035  102.660   1.5414  102.380   1.7930 0.2801132 2.364480 
1 1 1   10    5    2 o  135.660   1.4635  184.253   2.8149  187.938   5.3572  180.174   5.9315  137.090   1.9402  134.229   2.1916 2.861374 2.926999 
1 1 1   10    5    3 o   35.048   1.1512   12.291   0.5780   12.368   1.0695   12.200   1.2576   35.168   1.4890   34.928   1.7561 0.2401581 2.302391 
1 1 1   10    5    4 o  130.410   1.4814  170.290   2.7354  166.667   5.8226  173.500   5.1592  129.100   2.2357  131.719   1.9440 -2.619690 2.962729 
1 1 1   10    5    5 o   91.957   1.1629   84.995   1.5104   90.597   2.8618   78.734   3.1985   95.183   1.4916   88.732   1.7844 6.450317 2.325720 
1 1 1   10    5    6 o   83.898   0.8000   70.391   0.9556   71.357   1.9112   69.426   1.9112   84.473   1.1238   83.322   1.1391 1.150787 1.600093 
1 1 1   10    5    7 o   21.856   0.7195   4.7941   0.2220   4.6442   0.5050   4.9116   0.3961   21.550   1.1415   22.162   0.8763 -0.6116428 1.439067 
1 1 1   10    5    8 f   76.964   0.8279   59.305   0.8891   58.642   2.0102   59.830   1.5943   76.578   1.3014   77.350   1.0238 -0.7719727 1.655874 
1 1 1   10    5    9 o   17.633   1.0301   3.1090   0.2670   3.1193   0.5545   3.0995   0.5149   17.661   1.5057   17.605   1.4063 0.5615616E-01 2.060277 
1 1 1   10    5   10 o  126.510   1.4011  159.901   2.5030  158.221   4.6244  161.885   5.4562  125.786   1.8250  127.234   2.1264 -1.448067 2.802164 
1 1 1   10    5   11 o   31.316   1.2346   9.7995   0.5611   9.5855   1.0794   10.031   1.1685   30.961   1.6966   31.672   1.7939 -0.7114639 2.469116 
1 1 1   10    5   12 o  119.311   1.3435  142.346   2.2848  141.555   4.5353  143.149   4.6046  118.977   1.8909  119.645   1.9091 -0.6681213 2.687027 
1 1 1   10    5   13 o  125.078   1.3777  156.422   2.4550  154.992   4.8225  157.904   5.0007  124.496   1.9220  125.660   1.9743 -1.163795 2.755304 
1 1 1   10    5   14 o  155.062   1.8627  240.386   4.1175  243.401   8.4170  237.499   8.0606  156.013   2.6746  154.110   2.5934 1.903061 3.725475 
1 1 1   10    5   15 o   16.828   2.5821   2.8979   0.6527   4.3571   1.4061   1.6339   1.2180   20.874   3.1331   12.782   4.1052 8.091170 5.164161 
1 1 1   10    5   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   20 o   33.686   1.3103   11.334   0.6404   10.398   1.2378   12.338   1.3269   32.245   1.8654   35.126   1.8406 -2.880859 2.620581 
1 1 1   10    5   21 o  107.706   1.1197  116.007   1.7181  116.403   3.4361  115.611   3.4361  107.890   1.5808  107.522   1.5862 0.3677597 2.239419 
1 1 1   10    5   22 o  120.835   1.2126  146.009   2.0869  145.407   4.1590  146.615   4.1887  120.585   1.7124  121.085   1.7175 -0.4998932 2.425268 
1 1 1   10    5   23 o   39.322   1.1515   15.463   0.6535   15.537   1.2972   15.388   1.3170   39.417   1.6125   39.228   1.6442 0.1888695 2.302973 
1 1 1   10    5   24 o   21.943   1.6984   4.8230   0.5545   4.3373   1.0992   5.3176   1.1190   20.826   2.4901   23.060   2.3105 -2.233829 3.396868 
1 1 1   10    5   25 o   50.412   1.1306   25.480   0.8098   24.627   1.7527   26.212   1.5052   49.626   1.7356   51.197   1.4494 -1.571449 2.261231 
1 1 1   10    5   26 o  210.595   2.0761  443.501   6.2261  442.499   12.418  444.509   12.487  210.357   2.9311  210.834   2.9408 -0.4772644 4.152103 
1 1 1   10    5   27 o  100.425   1.2699  100.854   1.8196  102.084   3.6441   99.628   3.6342  101.037   1.7875   99.814   1.8042 1.222702 2.539751 
1 1 1   10    5   28 o  143.515   1.3824  205.934   2.8235  204.178   5.5354  207.762   5.7632  142.891   1.9240  144.140   1.9855 -1.248886 2.764772 
1 1 1   10    5   29 o   34.281   1.7306   11.862   0.8589   13.794   1.6933   9.8727   1.7428   37.140   2.2136   31.421   2.6607 5.719494 3.461148 
1 1 1   10    5   30 o   60.246   1.0391   36.293   0.8961   36.688   1.8121   35.906   1.7725   60.571   1.4779   59.922   1.4612 0.6492424 2.078273 
1 1 1   10    5   31 o  249.954   2.1737  624.625   7.7287  635.338   15.745  614.296   15.180  252.059   3.1041  247.850   3.0437 4.209290 4.347398 
1 1 1   10    5   32 o   57.544   1.1757   33.115   0.9702   33.232   1.9112   32.995   1.9706   57.648   1.6345   57.441   1.6904 0.2064972 2.351382 
1 1 1   10    5   33 o   79.498   1.0473   63.205   1.1883   63.920   2.3667   62.484   2.3865   79.950   1.4666   79.047   1.4954 0.9030685 2.094572 
1 1 1   10    5   34 o   83.982   1.8035   70.872   2.1485   66.475   4.6145   74.704   4.0204   81.532   2.7824   86.431   2.2953 -4.899223 3.606952 
1 1 1   10    5   35 o  119.572   3.3190  143.052   5.7086  158.448   11.665  128.296   11.180  125.876   4.5513  113.268   4.8321 12.60865 6.637977 
1 1 1   10    5   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   37 o   47.925   1.6125   23.357   1.0824   20.181   2.4162   25.934   1.9607   44.923   2.6132   50.926   1.8900 -6.002445 3.225042 
1 1 1   10    5   38 o   61.231   1.1155   37.501   0.9778   39.352   1.9706   35.678   1.9409   62.731   1.5515   59.731   1.6032 2.999928 2.230951 
1 1 1   10    5   39 o   79.160   1.1236   62.681   1.2699   64.227   2.5251   61.118   2.5548   80.142   1.5602   78.178   1.6173 1.963974 2.247173 
1 1 1   10    5   40 o   64.119   1.1990   41.108   1.1015   40.481   2.1785   41.749   2.2280   63.625   1.6896   64.613   1.7017 -0.9884033 2.398035 
1 1 1   10    5   41 o   21.295   2.3040   4.6035   0.7322   5.2384   1.3764   3.8817   1.5646   22.887   2.8318   19.702   3.6352 3.185352 4.608012 
1 1 1   10    5   42 o   10.693   4.5624   1.4417   0.7607   2.3766   1.4160   0.3565   1.6438   15.416   4.0585   5.9707   8.1725 9.445501 9.124754 
1 1 1   10    5   43 o   44.872   1.3300   20.124   0.8601   19.815   1.6537   20.458   1.7923   44.514   1.8203   45.231   1.9397 -0.7172089 2.660079 
1 1 1   10    5   44 o   26.525   1.6219   7.0393   0.6242   7.0703   1.1289   7.0010   1.3962   26.590   2.0442   26.459   2.5186 0.1306648 3.243745 
1 1 1   10    5   45 o   33.168   1.7939   11.011   0.8680   11.150   1.6339   10.853   1.8518   33.392   2.3629   32.944   2.6998 0.4478302 3.587840 
1 1 1   10    5   46 o   74.400   1.2580   55.347   1.3387   54.998   2.6241   55.711   2.7331   74.161   1.7486   74.640   1.8089 -0.4791489 2.515913 
1 1 1   10    5   47 o   28.294   1.9308   8.0013   0.8078   7.9021   1.5448   8.1101   1.6933   28.111   2.6251   28.478   2.8322 -0.3674755 3.861642 
1 1 1   10    5   48 f   42.174   1.5049   17.708   0.9157   16.398   1.7032   19.230   1.9805   40.495   2.0511   43.853   2.2028 -3.357643 3.009834 
1 1 1   10    5   49 o   97.774   1.3057   95.580   1.8204   95.014   3.5352   96.182   3.7530   97.475   1.7968   98.072   1.8951 -0.5975418 2.611482 
1 1 1   10    5   50 o   58.071   1.3203   33.721   1.1014   33.599   2.1686   33.846   2.2379   57.965   1.8414   58.178   1.8926 -0.2131538 2.640576 
1 1 1   10    5   51 f  105.188   1.4096  110.641   2.1164  110.283   4.1887  111.006   4.2778  105.016   1.9757  105.359   2.0109 -0.3436127 2.819111 
1 1 1   10    5   52 o   43.924   1.5936   19.252   1.0103   18.597   1.8914   20.003   2.1686   43.124   2.1398   44.725   2.3621 -1.600643 3.187197 
1 1 1   10    5   53 f   57.069   1.3111   32.583   1.0657   32.747   1.9805   32.391   2.3073   57.225   1.7050   56.913   1.9921 0.3123283 2.622166 
1 1 1   10    5   54 o   30.857   2.0439   9.4919   0.9270   9.1102   1.7131   9.9420   2.0201   30.183   2.7157   31.531   3.0553 -1.347832 4.087784 
1 1 1   10    5   55 o   59.699   1.6034   35.777   1.3663   37.520   2.5746   33.807   2.9113   61.254   2.0667   58.144   2.4519 3.110119 3.206711 
1 1 1   10    5   56 o   26.677   2.3304   7.0688   0.9270   5.8919   1.7131   8.4567   2.0201   24.273   3.3039   29.080   3.2875 -4.807026 4.660854 
1 1 1   10    5   57 o   24.791   4.2092   6.8112   1.2065   4.8027   4.0798   7.6546   1.7131   21.915   7.8885   27.667   2.9398 -5.751888 8.418445 
1 1 1   10    6    0 o   49.904   1.3219   24.905   1.3368   24.905   1.3368   24.905   1.3368   49.904   1.3219   49.904   1.3219 -0.000000 0.000000 
1 1 1   10    6    1 o   62.024   0.8498   38.458   0.7521   37.986   1.4656   38.956   1.5448   61.632   1.1777   62.415   1.2255 -0.7823067 1.699635 
1 1 1   10    6    2 o  165.871   1.7458  274.918   4.0853  272.524   7.5357  277.753   8.9221  165.083   2.2668  166.659   2.6556 -1.576050 3.491518 
1 1 1   10    6    3 o   90.860   1.1460   82.542   1.4766   82.338   2.7727   82.774   3.1589   90.741   1.5152   90.980   1.7198 -0.2397690 2.292001 
1 1 1   10    6    4 o   89.380   1.1375   79.889   1.4507   79.546   2.9113   80.229   2.8915   89.189   1.6174   89.571   1.5998 -0.3822250 2.274968 
1 1 1   10    6    5 o  174.737   1.7083  305.327   4.2505  306.182   8.5359  304.479   8.4666  174.981   2.4223  174.493   2.4094 0.4873657 3.416561 
1 1 1   10    6    6 o  114.883   1.1755  131.954   1.9226  133.356   3.9313  130.613   3.7629  115.480   1.6898  114.286   1.6346 1.193810 2.351002 
1 1 1   10    6    7 o   43.578   0.6533   19.109   0.4023   20.587   0.7625   17.458   0.8516   45.373   0.8326   41.783   1.0070 3.590309 1.306594 
1 1 1   10    6    8 o   36.432   0.8880   13.242   0.4635   13.853   0.9902   12.705   0.8714   37.220   1.3073   35.644   1.2021 1.576469 1.775975 
1 1 1   10    6    9 o  115.694   1.1238  133.824   1.8442  134.366   3.8916  133.336   3.5055  115.916   1.6667  115.471   1.5080 0.4450760 2.247657 
1 1 1   10    6   10 o  214.129   1.8308  458.501   5.5773  460.729   11.229  456.303   11.081  214.646   2.6000  213.613   2.5781 1.033569 3.661530 
1 1 1   10    6   11 o   21.995   2.0168   4.8080   0.6611   6.0603   1.4458   3.7530   1.2180   24.618   2.7795   19.373   2.9231 5.244928 4.033602 
1 1 1   10    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6   17 f  147.552   1.4696  217.592   3.0664  219.497   6.6049  215.942   5.7236  148.154   2.2125  146.950   1.9347 1.204666 2.939137 
1 1 1   10    6   18 o  137.987   1.1577  190.403   2.2725  190.423   4.5749  190.384   4.5155  137.994   1.6478  137.980   1.6267 0.1435852E-01 2.315479 
1 1 1   10    6   19 o  132.384   1.3494  175.485   2.5383  168.678   5.2087  181.957   4.9512  129.876   1.9900  134.891   1.8229 -5.015396 2.698742 
1 1 1   10    6   20 o  106.453   0.9999  113.328   1.5147  113.036   3.0796  113.610   2.9806  106.318   1.4386  106.588   1.3891 -0.2697601 1.999810 
1 1 1   10    6   21 f   83.121   0.8676   69.092   1.0274   68.188   2.0498   70.000   2.0597   82.576   1.2320   83.666   1.2220 -1.090065 1.735219 
1 1 1   10    6   22 o  155.380   1.2947  241.431   2.8617  241.381   5.7533  241.480   5.6939  155.364   1.8406  155.396   1.8214 -0.3187561E-01 2.589478 
1 1 1   10    6   23 o   61.381   0.8221   37.668   0.7202   38.312   1.4656   37.045   1.4160   61.897   1.1728   60.865   1.1524 1.032497 1.644173 
1 1 1   10    6   24 o  130.671   1.2785  170.739   2.3789  173.183   4.7928  168.331   4.7234  131.599   1.8085  129.742   1.8077 1.856644 2.557088 
1 1 1   10    6   25 o  110.440   1.4941  122.572   2.3309  114.214   4.9611  129.979   4.3967  106.871   2.2964  114.008   1.9122 -7.137207 2.988293 
1 1 1   10    6   26 o  101.556   1.4784  102.344   2.1195  112.056   4.7730   94.588   3.8124  105.856   2.2309   97.256   1.9406 8.600082 2.956881 
1 1 1   10    6   27 o  129.603   1.3089  167.969   2.4162  167.321   4.8324  168.618   4.8324  129.353   1.8546  129.853   1.8476 -0.5004730 2.617839 
1 1 1   10    6   28 o   81.822   1.0748   66.931   1.2543   66.207   2.4459   67.693   2.5746   81.368   1.4894   82.276   1.5500 -0.9076843 2.149598 
1 1 1   10    6   29 o   69.440   1.2843   48.223   1.2769   48.363   2.5053   48.076   2.6043   69.544   1.7785   69.337   1.8533 0.2067719 2.568588 
1 1 1   10    6   30 o   69.127   1.0993   47.765   1.0863   46.165   2.1290   49.433   2.2181   67.945   1.5491   70.308   1.5601 -2.363625 2.198543 
1 1 1   10    6   31 o   79.484   1.3264   63.206   1.5074   64.801   2.9806   61.573   3.0499   80.499   1.8305   78.469   1.9199 2.030716 2.652723 
1 1 1   10    6   32 o  164.901   1.5482  271.932   3.6341  270.207   7.2981  273.643   7.2387  164.380   2.2051  165.422   2.1737 -1.041885 3.096326 
1 1 1   10    6   33 o   83.120   2.6848   69.089   4.5353   69.089   4.5353  ?   ?    83.120   2.6848  ?   ?       ?      ? 
1 1 1   10    6   34 o  104.335   2.9757  108.857   6.2979  108.857   6.2979  ?   ?   104.335   2.9757  ?   ?       ?      ? 
1 1 1   10    6   35 o  146.365   2.1363  214.288   4.4659  220.269   8.9023  208.267   8.9617  148.415   2.9694  144.315   3.0722 4.099930 4.272688 
1 1 1   10    6   36 o   79.987   1.3156   63.981   1.5046   63.900   3.0697   64.059   2.9509   79.938   1.8976   80.037   1.8227 -0.9904480E-01 2.631174 
1 1 1   10    6   37 o   66.471   1.4886   44.180   1.4196   44.036   2.7529   44.333   2.9311   66.360   2.0428   66.583   2.1659 -0.2234650 2.977224 
1 1 1   10    6   38 o   83.893   1.1644   70.400   1.3918   70.881   2.6836   69.881   2.8915   84.191   1.5789   83.595   1.7119 0.5960846 2.328891 
1 1 1   10    6   39 o   89.607   1.1996   80.190   1.5322   77.021   2.9410   83.636   3.1985   87.762   1.6599   91.453   1.7323 -3.691010 2.399177 
1 1 1   10    6   40 o   24.971   2.0144   6.2059   0.7389   5.9711   1.3170   6.5059   1.6834   24.436   2.5607   25.507   3.1103 -1.070690 4.028779 
1 1 1   10    6   41 o   88.685   1.2295   78.649   1.5571   79.863   3.1292   77.447   3.0995   89.366   1.7339   88.004   1.7437 1.362236 2.459069 
1 1 1   10    6   42 o   15.100   3.1547   2.2904   0.7676   2.4261   1.4557   2.1389   1.6240   15.576   4.1262   14.625   4.7732 0.9508629 6.309444 
1 1 1   10    6   43 o   85.444   1.4775   72.983   1.8061   74.139   3.7035   71.882   3.5253   86.104   2.1244   84.783   2.0541 1.321198 2.955056 
1 1 1   10    6   44 o   59.551   1.2398   35.447   1.0590   34.480   2.0696   36.461   2.1686   58.720   1.7366   60.383   1.7698 -1.662838 2.479503 
1 1 1   10    6   45 o   31.113   1.6460   9.7221   0.7471   10.556   1.4557   8.8428   1.5349   32.490   2.1678   29.737   2.4775 2.753016 3.292072 
1 1 1   10    6   46 o   8.1134   5.0261   0.6619   0.8093   0.6833   1.4259   0.6338   1.8716   8.2660   6.2571   7.9609   7.8673 0.3051243 10.05217 
1 1 1   10    6   47 o   26.310   2.0489   6.9032   0.8024   6.2979   1.5250   7.5753   1.6933   25.096   2.8738   27.523   2.9211 -2.427660 4.097747 
1 1 1   10    6   48 o   36.156   1.5763   12.988   0.8252   11.784   1.5151   14.428   1.8121   34.328   2.1401   37.984   2.3149 -3.656319 3.152537 
1 1 1   10    6   49 o   58.169   1.4129   33.868   1.1804   35.015   2.3172   32.678   2.4063   59.173   1.9266   57.165   2.0673 2.008778 2.825864 
1 1 1   10    6   50 o   8.4291   5.1576   0.6731   0.5691   2.8420   1.5745  -0.5545   0.8912   16.858   4.1572   0.0000   9.4404 16.85820 10.31523 
1 1 1   10    6   51 f   44.482   1.6026   19.877   1.0236   21.003   1.9310   18.607   2.1785   45.829   2.0604   43.135   2.4553 2.693642 3.205296 
1 1 1   10    6   52 o   8.7674   5.0581   0.8782   0.8052   0.2080   1.4755   1.6834   1.7725   4.5602   8.4145   12.975   5.6155 -8.414466 10.11620 
1 1 1   10    6   53 o   39.284   1.8767   15.414   1.0643   15.240   1.9409   15.626   2.3568   39.038   2.4114   39.530   2.8764 -0.4915428 3.753433 
1 1 1   10    6   54 o   73.592   1.3667   54.104   1.4375   52.879   2.7430   55.453   3.0202   72.718   1.8622   74.467   2.0010 -1.749245 2.733461 
1 1 1   10    6   55 o   27.467   2.1724   7.5180   0.8690   7.3476   1.5250   7.7437   2.0201   27.106   2.6804   27.827   3.4196 -0.7210426 4.344882 
1 1 1   10    6   56 o   54.491   1.6138   29.696   1.2632   29.747   2.3865   29.638   2.6836   54.541   2.1456   54.441   2.4113 0.9995270E-01 3.227653 
1 1 1   10    7    0 o  159.180   2.1872  253.383   7.0109  253.383   7.0109  253.383   7.0109  159.180   2.1872  159.180   2.1872 -0.000000 0.000000 
1 1 1   10    7    1 o   96.471   1.1250   93.074   1.5472   93.875   3.0697   92.261   3.1193   96.889   1.5714   96.052   1.6102 0.8365707 2.249928 
1 1 1   10    7    2 o   39.068   1.1376   15.268   0.6411   15.586   1.2675   14.943   1.2972   39.480   1.5739   38.656   1.6430 0.8237686 2.275206 
1 1 1   10    7    3 o   33.006   1.7617   11.023   0.8407   12.685   1.6240   9.2389   1.7428   35.616   2.2112   30.396   2.7431 5.220352 3.523381 
1 1 1   10    7    4 o   0.0000   10.329  -5.1356   1.0663  -4.4264   2.0795  -5.8820   2.1884   0.0000   14.420   0.0000   14.793 0.000000 20.65899 
1 1 1   10    7    5 o   53.653   3.1643   28.786   3.4955   28.786   3.4955  ?   ?    53.653   3.1643  ?   ?       ?      ? 
1 1 1   10    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7   13 f  149.254   2.2064  222.733   4.7053  227.092   9.5360  218.487   9.2885  150.696   3.1315  147.813   3.1093 2.882721 4.412886 
1 1 1   10    7   14 o   47.744   1.3005   22.865   0.8912   25.380   1.7824   20.349   1.7824   50.378   1.7390   45.110   1.9342 5.268074 2.601007 
1 1 1   10    7   15 o  105.389   1.0543  110.998   1.5712  110.065   2.9311  112.075   3.3866  104.912   1.3878  105.866   1.5876 -0.9537048 2.108627 
1 1 1   10    7   16 o  105.917   1.1020  111.634   1.6425  118.215   3.6738  106.312   2.9707  108.727   1.6765  103.108   1.4307 5.618866 2.203990 
1 1 1   10    7   17 o   31.380   0.8838   9.9259   0.3958   11.229   0.7724   8.5557   0.8120   33.510   1.1333   29.250   1.3566 4.260099 1.767668 
1 1 1   10    7   18 o   94.227   0.9976   88.785   1.3393   87.953   2.6637   89.627   2.6935   93.783   1.4096   94.671   1.4120 -0.8880081 1.995149 
1 1 1   10    7   19 o  140.874   1.3086  198.455   2.6241  199.038   5.2384  197.870   5.2582  141.081   1.8445  140.666   1.8568 0.4147339 2.617177 
1 1 1   10    7   20 o  178.575   1.5559  318.881   3.9534  320.788   7.9516  316.996   7.8625  179.106   2.2062  178.044   2.1945 1.061920 3.111798 
1 1 1   10    7   21 o   28.658   0.9959   8.2108   0.4133   8.6745   0.8417   7.7635   0.8120   29.453   1.3958   27.863   1.4209 1.589483 1.991811 
1 1 1   10    7   22 o   10.911   1.9110   1.1830   0.3291   1.3071   0.7229   1.0794   0.6040   11.433   2.8149   10.389   2.5854 1.043688 3.821998 
1 1 1   10    7   23 o  136.410   1.2255  186.087   2.3790  184.204   4.7730  187.958   4.7433  135.722   1.7471  137.098   1.7191 -1.375641 2.451066 
1 1 1   10    7   24 o   68.086   0.8790   46.357   0.8541   45.917   1.7032   46.799   1.7131   67.762   1.2453   68.410   1.2408 -0.6472092 1.757983 
1 1 1   10    7   25 o  171.314   1.4798  293.631   3.6029  287.734   7.3575  299.290   7.0604  169.627   2.1550  173.000   2.0287 -3.372787 2.959685 
1 1 1   10    7   26 o  178.148   1.5333  317.434   3.8736  318.828   7.4070  315.906   8.1200  178.557   2.0622  177.738   2.2698 0.8198853 3.066685 
1 1 1   10    7   27 o   58.088   0.8530   33.742   0.7080   33.718   1.4061   33.767   1.4259   58.067   1.1984   58.110   1.2143 -0.4261780E-01 1.706064 
1 1 1   10    7   28 o   33.331   0.9376   11.113   0.4505   11.348   0.8912   10.873   0.9110   33.687   1.2978   32.974   1.3536 0.7130318 1.875260 
1 1 1   10    7   29 o  108.704   1.0778  118.163   1.6685  118.552   3.3569  117.779   3.3173  108.881   1.5308  108.526   1.5177 0.3552704 2.155647 
1 1 1   10    7   30 o  106.458   1.3979  113.330   2.1240  112.937   4.2184  113.729   4.2778  106.272   1.9665  106.644   1.9872 -0.3720703 2.795720 
1 1 1   10    7   31 o   18.881   8.9466   3.5649   4.1788   3.5649   4.1788  ?   ?    18.881   8.9466  ?   ?       ?      ? 
1 1 1   10    7   32 o  113.159   3.2106  129.131   5.0923  136.267   9.1102  120.086   11.546  116.733   3.8390  109.584   5.1473 7.149483 6.421281 
1 1 1   10    7   33 o   62.555   1.9904   39.183   1.7959   40.570   3.4955   37.718   3.6936   63.695   2.6873   61.415   2.9369 2.279510 3.980787 
1 1 1   10    7   34 o   46.575   1.8654   21.702   1.2625   22.815   2.5350   20.597   2.5152   47.765   2.5837   45.384   2.6912 2.381279 3.730752 
1 1 1   10    7   35 o   78.391   1.2393   61.465   1.3886   60.603   2.8123   62.306   2.7430   77.848   1.7858   78.934   1.7188 -1.086357 2.478565 
1 1 1   10    7   36 o   71.451   1.4004   51.086   1.4334   53.513   2.8618   48.651   2.8717   73.152   1.9306   69.750   2.0291 3.402390 2.800748 
1 1 1   10    7   37 o   66.746   1.1812   44.552   1.1289   44.303   2.2677   44.798   2.2478   66.561   1.6822   66.932   1.6587 -0.3708954 2.362392 
1 1 1   10    7   38 o   50.191   1.2680   25.192   0.9157   25.221   1.8022   25.162   1.8617   50.221   1.7634   50.162   1.8225 0.5918884E-01 2.535954 
1 1 1   10    7   39 o   75.090   1.1690   56.374   1.2549   57.860   2.5449   54.929   2.4756   76.066   1.6548   74.114   1.6517 1.951736 2.338100 
1 1 1   10    7   40 o   82.178   1.2122   67.522   1.4231   66.713   2.8024   68.356   2.8915   81.678   1.6979   82.678   1.7305 -1.000145 2.424361 
1 1 1   10    7   41 o   32.215   1.7313   10.504   0.8034   11.695   1.5052   9.1399   1.7230   34.198   2.1341   30.232   2.7267 3.965271 3.462532 
1 1 1   10    7   42 o   56.965   1.2204   32.360   0.9918   31.094   1.8418   33.837   2.1488   55.762   1.6278   58.169   1.8186 -2.407578 2.440703 
1 1 1   10    7   43 o   52.675   1.4015   27.744   1.0584   27.697   2.0003   27.796   2.2478   52.628   1.8673   52.722   2.0904 -0.9399414E-01 2.802908 
1 1 1   10    7   44 o   64.378   1.5329   39.532   1.3357   32.252   2.1290   51.790   3.5847   56.791   1.8445   71.965   2.4489 -15.17401 3.065814 
1 1 1   10    7   45 o   49.570   1.3792   24.562   0.9833   24.340   1.8815   24.806   2.0597   49.336   1.8713   49.805   2.0265 -0.4694481 2.758368 
1 1 1   10    7   46 o   37.415   1.4037   13.985   0.7613   13.576   1.4656   14.428   1.5844   36.846   1.9378   37.984   2.0313 -1.138058 2.807350 
1 1 1   10    7   47 o   12.405   4.2998   1.6303   0.8743   0.6139   1.5844   2.8816   1.9508   7.8355   6.9913   16.975   5.0074 -9.139785 8.599536 
1 1 1   10    7   48 o   13.588   3.9224   1.8333   0.8891   1.1982   1.5943   2.6340   2.0102   10.946   5.7645   16.230   5.3207 -5.283534 7.844744 
1 1 1   10    7   49 o   28.051   2.1127   7.8935   0.8758   8.2289   1.6537   7.5159   1.8617   28.686   2.7505   27.415   3.2076 1.270868 4.225456 
1 1 1   10    7   50 f   18.361   2.9423   3.3792   0.8401   3.4559   1.5448   3.2876   1.8418   18.590   3.7721   18.132   4.5165 0.4584217 5.884561 
1 1 1   10    7   51 o   15.616   2.8340   2.4633   0.6808   2.5944   1.1883   2.2875   1.5943   16.107   3.3420   15.124   4.5778 0.9828987 5.667900 
1 1 1   10    7   52 o   50.915   1.4664   26.013   1.0684   27.212   2.0201   24.667   2.2677   52.165   1.9016   49.666   2.2327 2.499165 2.932766 
1 1 1   10    7   53 o   41.150   1.8399   16.929   1.1027   16.824   2.1290   17.042   2.2875   41.017   2.5180   41.282   2.6833 -0.2647095 3.679730 
1 1 1   10    7   54 o   69.633   1.3913   48.328   1.3791   46.314   2.5449   50.710   3.0103   68.054   1.8448   71.211   2.0832 -3.157051 2.782606 
1 1 1   10    7   55 o   41.305   2.3977   17.317   1.2813   16.200   3.5649   17.943   2.0003   40.250   4.2084   42.359   2.2987 -2.109726 4.795310 
1 1 1   10    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    4 o   51.924   1.4459   27.145   1.0649   25.122   2.3172   28.866   1.9706   50.122   2.2605   53.727   1.8036 -3.604382 2.891896 
1 1 1   10    8    5 f   44.111   1.7918   19.488   1.1262   19.201   2.5449   19.716   2.0201   43.819   2.8136   44.402   2.2193 -0.5836792 3.583511 
1 1 1   10    8    6 o  116.936   1.8836  135.342   2.8088  131.742   4.3670  141.832   7.8724  114.779   1.8868  119.093   3.2605 -4.314560 3.767103 
1 1 1   10    8    7 o   66.403   1.1561   44.070   1.0984   45.224   2.2577   42.976   2.1389   67.249   1.6582   65.556   1.6115 1.692589 2.312301 
1 1 1   10    8    8 o   30.081   1.2321   9.0134   0.5375   9.9618   1.1487   8.1794   1.0100   31.562   1.7701   28.600   1.7144 2.962723 2.464237 
1 1 1   10    8    9 o  122.910   1.2725  151.069   2.2280  151.972   4.4660  150.170   4.4462  123.277   1.7982  122.544   1.8009 0.7331467 2.544971 
1 1 1   10    8   10 o   98.639   1.5439   97.454   2.1345   98.677   3.8421   95.925   4.8027   99.337   1.9154   97.941   2.4219 1.395432 3.087770 
1 1 1   10    8   11 o  160.779   1.7886  257.852   4.0589  266.375   8.9221  250.739   7.4466  163.210   2.7108  158.347   2.3341 4.862549 3.577245 
1 1 1   10    8   12 o   67.225   1.3429   42.403   1.1607   56.265   3.4361   35.332   1.7527   75.010   2.2565   59.441   1.4565 15.56977 2.685742 
1 1 1   10    8   13 o  140.754   1.5590  196.514   3.0241  208.772   7.2486  187.740   5.1889  144.490   2.4869  137.018   1.8806 7.471451 3.117922 
1 1 1   10    8   14 o   22.275   0.8412   5.0334   0.2670   4.1194   0.5545   5.8820   0.5149   20.296   1.3230   24.253   1.0393 -3.956589 1.682389 
1 1 1   10    8   15 o   17.952   1.1111   3.2561   0.2895   4.1194   0.5941   2.4360   0.5644   20.296   1.4144   15.608   1.7141 4.688642 2.222293 
1 1 1   10    8   16 o   74.320   0.8864   55.487   0.9298   58.602   1.7527   51.968   1.9805   76.552   1.1364   72.089   1.3608 4.463516 1.772873 
1 1 1   10    8   17 o   55.284   0.7558   30.565   0.5966   30.777   1.1883   30.351   1.1982   55.477   1.0608   55.092   1.0769 0.3851013 1.511670 
1 1 1   10    8   18 o   65.140   0.7729   42.432   0.7179   42.442   1.4458   42.422   1.4259   65.147   1.1003   65.132   1.0856 0.1520538E-01 1.545713 
1 1 1   10    8   19 f  169.367   1.3975  286.807   3.3661  290.675   6.8327  283.050   6.6346  170.492   1.9922  168.241   1.9603 2.250992 2.794934 
1 1 1   10    8   20 o   69.751   1.3163   43.849   1.1724   31.757   1.7329   69.139   3.6243   56.353   1.5171   83.150   2.1515 -26.79626 2.632638 
1 1 1   10    8   21 o   75.808   0.8045   57.465   0.8689   58.493   1.7527   56.454   1.7230   76.481   1.1374   75.136   1.1380 1.345436 1.608941 
1 1 1   10    8   22 o   31.889   1.0315   10.175   0.4749   10.348   0.9209   9.9915   0.9803   32.168   1.4009   31.609   1.5144 0.5589523 2.063018 
1 1 1   10    8   23 o   49.056   1.1498   24.096   0.8089   23.221   1.6636   24.924   1.5745   48.188   1.6963   49.924   1.5527 -1.735977 2.299644 
1 1 1   10    8   24 o   56.353   0.8483   31.757   0.6833   31.519   1.3665   31.995   1.3665   56.142   1.2041   56.564   1.1953 -0.4217339 1.696673 
1 1 1   10    8   25 o  107.322   0.9863  115.251   1.5038  117.244   2.9212  113.135   3.0995  108.280   1.3406  106.365   1.4471 1.914566 1.972688 
1 1 1   10    8   26 o   68.863   1.0935   47.587   1.0620   45.640   2.3172   49.235   1.9607   67.558   1.6937   70.167   1.3835 -2.609962 2.186956 
1 1 1   10    8   27 o  188.445   1.4359  355.100   3.8466  353.803   7.6050  356.427   7.7833  188.096   2.0108  188.793   2.0502 -0.6962738 2.871718 
1 1 1   10    8   28 o   93.991   1.0587   88.237   1.4077   89.805   3.0499   86.894   2.6142   94.765   1.5958   93.217   1.3918 1.548714 2.117477 
1 1 1   10    8   29 o   66.277   4.0169   43.927   5.4859   43.927   5.4859  ?   ?    66.277   4.0169  ?   ?       ?      ? 
1 1 1   10    8   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8   31 o   85.323   1.8648   72.787   2.2845   74.248   4.6343   71.367   4.5056   86.167   2.6484   84.479   2.6259 1.688637 3.729549 
1 1 1   10    8   32 o   64.539   1.0047   41.776   0.9061   42.669   1.6240   40.649   2.0498   65.322   1.2315   63.757   1.5877 1.565002 2.009335 
1 1 1   10    8   33 f   32.062   1.1377   10.301   0.5264   9.8826   1.0992   10.685   1.0100   31.437   1.7021   32.687   1.5101 -1.250847 2.275471 
1 1 1   10    8   34 o   75.432   0.9414   56.897   1.0112   56.840   1.9508   56.959   2.0993   75.392   1.2828   75.471   1.3782 -0.7876587E-01 1.882861 
1 1 1   10    8   35 o   43.830   1.5648   21.360   0.8511   28.123   1.4656   11.992   2.0300   53.031   1.3642   34.629   2.8165 18.40176 3.129515 
1 1 1   10    8   36 o   56.739   1.1134   32.136   0.9043   30.133   1.7329   34.322   1.8914   54.894   1.5564   58.585   1.5926 -3.691208 2.226781 
1 1 1   10    8   37 o   49.284   1.2561   24.283   0.8908   23.964   1.7428   24.617   1.8220   48.953   1.7489   49.616   1.8034 -0.6630478 2.512108 
1 1 1   10    8   38 o   40.467   1.5546   16.382   0.9134   16.785   1.8121   15.973   1.8418   40.969   2.1549   39.966   2.2414 1.003273 3.109295 
1 1 1   10    8   39 o   46.293   1.3831   21.271   0.9173   19.181   1.6735   23.805   2.0300   43.796   1.8706   48.791   2.0378 -4.994686 2.766160 
1 1 1   10    8   40 o   99.340   1.4984   98.718   2.1265  101.708   4.2382   95.707   4.2679  100.850   2.0798   97.830   2.1575 3.020363 2.996742 
1 1 1   10    8   41 o  122.426   1.4713  149.326   2.5379  155.963   5.6543  143.921   4.6046  124.885   2.2436  119.967   1.9040 4.917786 2.942641 
1 1 1   10    8   42 o   76.996   1.1362   59.272   1.2499   57.979   2.4657   60.603   2.5350   76.144   1.6023   77.848   1.6115 -1.704079 2.272481 
1 1 1   10    8   43 o   69.336   1.3204   48.078   1.3120   47.621   2.6340   48.532   2.6142   69.008   1.8828   69.665   1.8517 -0.6569595 2.640792 
1 1 1   10    8   44 o   69.281   1.1955   47.961   1.1846   46.403   2.2974   49.621   2.4459   68.120   1.6659   70.442   1.7152 -2.322632 2.391067 
1 1 1   10    8   45 o   7.7762   5.3126   0.6712   0.8202   0.9506   1.5052   0.3367   1.8022   9.7500   5.9209   5.8024   8.8226 3.947602 10.62526 
1 1 1   10    8   46 f   31.936   1.8817   10.209   0.8742   10.308   1.6042   10.091   1.9211   32.107   2.4079   31.766   2.8922 0.3410740 3.763328 
1 1 1   10    8   47 o   12.427   4.4849   1.7317   0.9053   2.4756   1.6537   0.8318   2.0003   15.734   4.5866   9.1203   7.7085 6.613726 8.969845 
1 1 1   10    8   48 o   13.288   3.9473   1.7454   0.8883   1.3962   1.6042   2.1785   1.9904   11.816   5.5055   14.760   5.6581 -2.943584 7.894568 
1 1 1   10    8   49 o   11.895   3.4197   1.4044   0.6758   1.3368   1.1784   1.4953   1.5844   11.562   4.2973   12.228   5.3208 -0.6659822 6.839448 
1 1 1   10    8   50 o   43.233   1.5780   18.694   0.9839   18.735   1.8518   18.646   2.0993   43.284   2.0887   43.181   2.3660 0.1030693 3.156012 
1 1 1   10    8   51 o   25.441   2.6613   6.6124   1.0039   8.0705   1.9409   5.0502   2.0795   28.409   3.2321   22.473   4.2288 5.935846 5.322578 
1 1 1   10    8   52 o   57.099   1.3557   32.620   1.1096   32.985   2.1290   32.222   2.3172   57.432   1.8245   56.765   2.0056 0.6676941 2.711318 
1 1 1   10    8   53 o   32.646   2.3069   10.825   1.0754   11.754   1.9013   9.6152   2.4756   34.284   2.6689   31.008   3.7634 3.275890 4.613730 
1 1 1   10    8   54 o   13.513   10.909   2.0448   3.1203   0.9308   6.6841   3.0202   5.8523   9.6479   17.947   17.379   12.408 -7.730886 21.81887 
1 1 1   10    9    0 o   68.207   1.5291   46.521   2.1092   46.521   2.1092   46.521   2.1092   68.207   1.5291   68.207   1.5291 -0.000000 0.000000 
1 1 1   10    9    1 o   45.941   1.1495   21.106   0.7600   20.795   1.5151   21.419   1.5250   45.602   1.6320   46.281   1.6192 -0.6789703 2.298964 
1 1 1   10    9    2 o   45.808   0.7861   20.959   0.5142   23.360   1.0695   18.735   0.9902   48.332   1.0940   43.284   1.1292 5.047600 1.572193 
1 1 1   10    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9    4 o  118.104   1.1137  139.327   1.8577  141.654   4.0303  137.336   3.4460  119.018   1.6813  117.191   1.4612 1.827805 2.227468 
1 1 1   10    9    5 f   21.756   1.1602   4.7243   0.3641   4.8126   0.8219   4.6541   0.6536   21.938   1.7995   21.573   1.4650 0.3641338 2.320404 
1 1 1   10    9    6 o  139.211   1.9288  193.762   3.8339  197.018   7.7833  190.602   7.5555  140.363   2.7457  138.059   2.7098 2.304688 3.857676 
1 1 1   10    9    7 o  121.016   1.4387  146.558   2.4569  145.139   5.3473  147.764   4.5452  120.474   2.1992  121.558   1.8554 -1.084213 2.877327 
1 1 1   10    9    8 o  150.993   1.7992  227.988   3.8743  227.577   7.7437  228.399   7.7536  150.857   2.5451  151.129   2.5438 -0.2721710 3.598408 
1 1 1   10    9    9 o  154.305   2.1917  237.700   4.8226  250.828   10.100  225.706   9.2290  158.376   3.1573  150.235   3.0408 8.140488 4.383464 
1 1 1   10    9   10 o  190.436   1.6753  362.507   4.5379  372.023   9.2885  353.417   8.8726  192.879   2.3930  187.994   2.3452 4.885254 3.350564 
1 1 1   10    9   11 o   56.357   1.0215   31.962   0.8042   30.183   1.8121   33.381   1.4458   54.939   1.6252   57.776   1.2379 -2.837669 2.042959 
1 1 1   10    9   12 o  104.933   1.0547  110.118   1.5710  110.273   3.0004  109.946   3.2975  105.011   1.4190  104.855   1.5608 0.1557007 2.109438 
1 1 1   10    9   13 o   18.299   1.2927   3.3332   0.3498   3.6936   0.7526   3.0202   0.6536   19.219   1.8672   17.379   1.7883 1.839914 2.585469 
1 1 1   10    9   14 f  109.199   0.9021  119.239   1.4011  118.463   2.7826  120.027   2.8222  108.840   1.2709  109.557   1.2805 -0.7163849 1.804110 
1 1 1   10    9   15 o   88.572   0.9111   78.404   1.1381   79.021   2.4855   77.882   2.0993   88.894   1.3872   88.251   1.1815 0.6428452 1.822147 
1 1 1   10    9   16 o   30.915   0.9859   9.5371   0.4387   9.9123   0.9407   9.2092   0.8219   31.484   1.4601   30.347   1.3252 1.137093 1.971865 
1 1 1   10    9   17 o   64.932   0.7859   42.156   0.7277   41.511   1.4358   42.818   1.4755   64.429   1.1048   65.435   1.1179 -1.006523 1.571701 
1 1 1   10    9   18 o   71.692   0.8524   51.392   0.8712   51.760   1.7725   51.037   1.7131   71.944   1.2215   71.440   1.1891 0.5041580 1.704703 
1 1 1   10    9   19 o   66.121   0.9334   43.684   0.8795   44.620   1.8418   42.828   1.6834   66.798   1.3647   65.443   1.2738 1.355347 1.866801 
1 1 1   10    9   20 o  149.887   1.2043  224.651   2.5671  226.914   5.1691  222.418   5.0997  150.637   1.7061  149.137   1.7001 1.499695 2.408507 
1 1 1   10    9   21 o  169.817   1.5354  288.377   3.7109  288.031   7.4070  288.724   7.4367  169.715   2.1683  169.919   2.1744 -0.2041016 3.070781 
1 1 1   10    9   22 o   41.237   1.2537   17.282   0.7212   19.032   1.2972   15.091   1.6240   43.626   1.4622   38.847   2.0368 4.778687 2.507344 
1 1 1   10    9   23 o  101.043   1.0000  101.952   1.4331   99.430   2.7034  104.797   3.0499   99.715   1.3465  102.370   1.4790 -2.655869 2.000077 
1 1 1   10    9   24 o   21.463   2.8149   6.0898   0.6570   8.8131   1.0695   1.7527   1.7032   29.687   1.7497   13.239   5.3511 16.44788 5.629888 
1 1 1   10    9   25 o  117.245   1.3351  137.501   2.2146  137.980   4.1392  136.950   4.7631  117.465   1.7489  117.026   2.0177 0.4391861 2.670107 
1 1 1   10    9   26 o  219.370   4.2244  478.744   12.114  471.295   19.320  491.268   32.480  217.093   4.4049  221.646   7.2097 -4.552399 8.448870 
1 1 1   10    9   27 o  183.774   4.4085  333.780   11.350  309.084   19.627  367.647   26.915  175.808   5.4959  191.741   6.8946 -15.93333 8.817029 
1 1 1   10    9   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9   29 o  160.666   1.3431  258.123   3.0692  259.156   6.2187  257.116   6.0603  160.983   1.9200  160.348   1.8787 0.6348419 2.686276 
1 1 1   10    9   30 o   87.814   1.1664   77.901   1.4417   88.874   2.7925   66.188   2.9806   94.273   1.4696   81.356   1.8117 12.91724 2.332787 
1 1 1   10    9   31 o  105.830   1.1445  112.010   1.7247  111.600   3.5253  112.402   3.3767  105.641   1.6555  106.020   1.5807 -0.3789520 2.288983 
1 1 1   10    9   32 o   65.807   1.1068   43.305   1.0422   44.462   2.0993   42.164   2.0696   66.680   1.5560   64.934   1.5745 1.745529 2.213669 
1 1 1   10    9   33 o   27.299   1.9733   8.3322   0.6847   10.952   1.1685   4.6244   1.6537   33.094   1.7207   21.504   3.5517 11.58942 3.946568 
1 1 1   10    9   34 f   15.193   2.0044   2.3124   0.4668   1.8220   0.8912   2.8519   0.9803   13.498   2.9737   16.888   2.6885 -3.389241 4.008856 
1 1 1   10    9   35 o   96.534   1.0456   93.185   1.4383   94.390   2.8915   91.993   2.8618   97.154   1.4769   95.913   1.4804 1.241219 2.091138 
1 1 1   10    9   36 o   86.990   0.9546   75.678   1.1833   75.159   2.3865   76.189   2.3469   86.694   1.3656   87.286   1.3342 -0.5919342 1.909158 
1 1 1   10    9   37 o   20.454   1.5760   4.1848   0.4794   4.2085   0.9209   4.1590   1.0001   20.515   2.1336   20.394   2.3201 0.1210327 3.152012 
1 1 1   10    9   38 o   40.686   1.1059   16.547   0.6483   17.002   1.3269   16.111   1.2675   41.234   1.5788   40.139   1.5490 1.095226 2.211794 
1 1 1   10    9   39 o   84.534   0.9675   71.462   1.1660   71.931   2.3271   70.990   2.3370   84.812   1.3610   84.256   1.3756 0.5564194 1.935077 
1 1 1   10    9   40 f  101.225   1.0830  102.461   1.5620  102.975   3.1490  101.955   3.0995  101.477   1.5399  100.973   1.5233 0.5038071 2.166035 
1 1 1   10    9   41 o   51.511   1.0916   26.534   0.8069   26.588   1.5943   26.479   1.6339   51.564   1.5234   51.458   1.5638 0.1057320 2.183228 
1 1 1   10    9   42 o   77.850   1.0314   60.607   1.1462   60.207   2.2875   61.009   2.2974   77.593   1.4603   78.108   1.4570 -0.5151443 2.062849 
1 1 1   10    9   43 o   56.712   1.3769   32.152   1.1169   31.985   2.0993   32.341   2.3865   56.555   1.8265   56.869   2.0609 -0.3142929 2.753772 
1 1 1   10    9   44 o   50.618   1.4438   25.703   1.0468   26.895   1.9904   24.380   2.2082   51.860   1.8847   49.376   2.1877 2.484501 2.887595 
1 1 1   10    9   45 o   21.151   2.3217   4.4953   0.7362   4.6838   1.3467   4.2679   1.6240   21.642   2.9150   20.659   3.6143 0.9831905 4.643349 
1 1 1   10    9   46 o   40.961   1.6159   16.802   0.9519   17.062   1.7626   16.497   2.0696   41.306   2.0812   40.617   2.4725 0.6889839 3.231778 
1 1 1   10    9   47 o   51.448   1.3761   26.462   1.0191   26.231   1.9805   26.707   2.0993   51.217   1.8983   51.679   1.9927 -0.4619408 2.752133 
1 1 1   10    9   48 o   29.954   2.0795   9.0242   0.8999   9.3677   1.6042   8.5854   2.0498   30.607   2.5171   29.301   3.3108 1.305830 4.159018 
1 1 1   10    9   49 o   72.564   1.4179   52.646   1.4679   52.493   2.7727   52.819   3.1193   72.452   1.8888   72.677   2.1152 -0.2251740 2.835799 
1 1 1   10    9   50 o   26.664   2.0240   7.1121   0.7977   7.1396   1.4854   7.0802   1.7230   26.720   2.6482   26.609   3.0616 0.1114120 4.048014 
1 1 1   10    9   51 o   49.438   1.6047   24.461   1.1450   24.964   2.2181   23.924   2.3667   49.964   2.1725   48.912   2.3623 1.051571 3.209368 
1 1 1   10    9   52 o   20.403   3.1474   4.2179   0.9823   4.6046   1.7824   3.7431   2.1884   21.458   3.8142   19.347   5.0076 2.111258 6.294829 
1 1 1   10   10    0 o  114.459   2.3761  131.009   5.4958  131.009   5.4958  131.009   5.4958  114.459   2.3761  114.459   2.3761 -0.000000 0.000000 
1 1 1   10   10    1 o  105.062   1.4554  110.855   2.1664  117.977   4.1392  103.035   4.5452  108.617   1.8890  101.506   2.2147 7.111412 2.910886 
1 1 1   10   10    2 o  135.916   1.3365  184.649   2.5853  188.819   5.3077  180.689   5.0403  137.411   1.9179  134.421   1.8619 2.990784 2.673061 
1 1 1   10   10    3 o   57.387   0.9518   32.674   0.7732   29.935   1.3962   36.074   1.7329   54.713   1.2614   60.062   1.4257 -5.349159 1.903626 
1 1 1   10   10    4 o  130.649   1.0604  170.684   1.9705  171.906   3.9709  169.480   3.9114  131.113   1.5056  130.184   1.4937 0.9284668 2.120879 
1 1 1   10   10    5 o   98.664   1.1019   97.306   1.5487   99.291   3.1787   95.420   3.0202   99.645   1.5824   97.683   1.5339 1.962135 2.203842 
1 1 1   10   10    6 o   76.139   1.3622   57.966   1.4852   58.711   3.0004   57.236   2.9410   76.623   1.9335   75.654   1.9194 0.9689255 2.724417 
1 1 1   10   10    7 o   75.279   0.8081   56.635   0.8646   57.464   1.8121   55.879   1.6537   75.805   1.1860   74.752   1.0981 1.052353 1.616260 
1 1 1   10   10    8 o   92.777   0.8934   85.779   1.1765   94.004   2.5053   78.496   2.2181   96.955   1.2835   88.598   1.2431 8.357239 1.786784 
1 1 1   10   10    9 o  102.976   1.0815  105.941   1.5769  107.550   3.3866  104.540   2.9509  103.706   1.6201  102.245   1.4330 1.461678 2.162963 
1 1 1   10   10   10 o   44.769   1.0935   20.120   0.7006   17.755   1.4061   22.469   1.3962   42.137   1.6368   47.401   1.4506 -5.264313 2.187056 
1 1 1   10   10   11 f  105.108   0.9055  110.475   1.3541  110.620   2.7232  110.333   2.6935  105.176   1.2867  105.039   1.2744 0.1366043 1.810985 
1 1 1   10   10   12 o   73.197   0.8250   53.665   0.8589   56.671   1.6933   50.572   1.7428   75.280   1.1164   71.114   1.2150 4.166748 1.650015 
1 1 1   10   10   13 o   74.102   0.8914   54.865   0.9363   55.622   2.0102   54.206   1.7527   74.580   1.3357   73.625   1.1808 0.9554672 1.782839 
1 1 1   10   10   14 o   47.400   0.8497   22.467   0.5768   22.171   1.1487   22.766   1.1586   47.087   1.2043   47.713   1.1990 -0.6267357 1.699457 
1 1 1   10   10   15 o   99.101   1.0797   98.192   1.5246   99.747   3.0995   96.687   3.0004   99.873   1.5398   98.330   1.5140 1.543793 2.159485 
1 1 1   10   10   16 o   65.369   0.9698   42.805   0.9021   44.224   1.7329   41.263   1.8815   66.501   1.2904   64.237   1.4482 2.264702 1.939662 
1 1 1   10   10   17 o  148.722   1.1170  221.127   2.3607  224.438   4.8225  217.952   4.6244  149.812   1.6009  147.632   1.5580 2.180603 2.233905 
1 1 1   10   10   18 o   66.336   0.9806   44.125   0.9259   48.730   1.8518   39.521   1.8518   69.807   1.3140   62.865   1.4559 6.941357 1.961190 
1 1 1   10   10   19 o  147.307   1.3425  216.574   2.7969  223.359   6.0405  210.723   5.2087  149.452   2.0074  145.163   1.7831 4.288803 2.684986 
1 1 1   10   10   20 o   61.805   0.9588   38.203   0.8456   38.085   1.7527   38.312   1.6339   61.713   1.4041   61.897   1.3061 -0.1842537 1.917630 
1 1 1   10   10   21 o   96.921   1.1358   93.944   1.5695   94.766   3.1193   93.112   3.1589   97.348   1.5891   96.495   1.6232 0.8531189 2.271570 
1 1 1   10   10   22 o   99.362   3.2034  100.804   3.9403  105.342   6.0504   92.330   11.299  102.636   2.9063   96.089   5.7097 6.547638 6.406787 
1 1 1   10   10   23 o  102.636   2.5548  102.912   3.5812   92.894   5.8721  118.571   9.1795   96.382   2.9996  108.891   4.1365 -12.50873 5.109594 
1 1 1   10   10   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10   25 o   32.855   1.4936   10.982   0.6841   9.7044   1.5943   11.942   1.1982   31.152   2.4616   34.558   1.6922 -3.405817 2.987164 
1 1 1   10   10   26 o  102.470   1.0784  104.932   1.5729  102.232   3.0499  107.808   3.2480  101.110   1.4971  103.830   1.5525 -2.720322 2.156763 
1 1 1   10   10   27 o   7.1779   3.7427   0.5937   0.4741   0.8615   0.8516   0.2575   1.0695   9.2818   3.8069   5.0741   6.4451 4.207675 7.485445 
1 1 1   10   10   28 o   44.072   1.0008   19.419   0.6334   19.627   1.2972   19.221   1.2378   44.302   1.4406   43.841   1.3897 0.4606133 2.001648 
1 1 1   10   10   29 o   14.029   2.3548   2.0423   0.5026   1.4656   1.0794   2.5449   0.9407   12.106   3.8468   15.953   2.7171 -3.846785 4.709598 
1 1 1   10   10   30 o   67.224   1.1035   43.203   0.9803   36.946   1.5349   54.265   2.7133   60.783   1.2497   73.665   1.8192 -12.88179 2.207075 
1 1 1   10   10   31 f   86.085   1.1079   74.239   1.3565   82.438   2.7430   66.217   2.6836   90.795   1.4982   81.374   1.6325 9.421043 2.215768 
1 1 1   10   10   32 o   48.953   1.0707   23.955   0.7523   25.182   1.5349   22.776   1.4755   50.181   1.5067   47.724   1.5216 2.457767 2.141343 
1 1 1   10   10   33 o  100.054   1.0361  100.077   1.4717  100.737   3.0995   99.480   2.8024  100.368   1.5323   99.739   1.3951 0.6284637 2.072288 
1 1 1   10   10   34 f   58.041   0.9688   33.689   0.8045   33.807   1.5943   33.569   1.6240   58.144   1.3552   57.939   1.3849 0.2047310 1.937669 
1 1 1   10   10   35 o   67.528   1.1491   45.970   1.0965   50.581   2.0894   40.877   2.3073   71.121   1.4541   63.935   1.7796 7.185436 2.298101 
1 1 1   10   10   36 f   83.104   1.0673   68.714   1.2439   65.930   2.2181   72.268   2.8321   81.197   1.3546   85.010   1.6497 -3.813019 2.134597 
1 1 1   10   10   37 o   37.889   1.1629   14.363   0.6361   13.943   1.2873   14.774   1.2576   37.340   1.6857   38.437   1.6025 -1.097694 2.325879 
1 1 1   10   10   38 o   40.082   1.1812   16.070   0.6831   15.834   1.3863   16.299   1.3467   39.792   1.7054   40.372   1.6348 -0.5805740 2.362419 
1 1 1   10   10   39 o   33.899   1.1560   11.487   0.5651   11.576   1.1982   11.408   1.0695   34.023   1.7175   33.775   1.5477 0.2482986 2.311984 
1 1 1   10   10   40 o   52.236   1.0736   27.283   0.8044   27.063   1.5844   27.509   1.6339   52.022   1.5011   52.449   1.5351 -0.4265366 2.147106 
1 1 1   10   10   41 o   75.208   0.9985   56.562   1.0719   56.355   2.1389   56.770   2.1488   75.070   1.4114   75.346   1.4127 -0.2765045 1.996924 
1 1 1   10   10   42 o   3.8218   5.5784   0.2725   0.5126   0.5842   1.0992   0.0000   0.9605   7.6436   5.3311   0.0000   9.8007 7.643572 11.15677 
1 1 1   10   10   43 o  101.494   1.0700  103.007   1.5472  103.391   3.1193  102.629   3.0697  101.681   1.5224  101.306   1.5039 0.3756256 2.140006 
1 1 1   10   10   44 o   7.3881   3.8594   0.5759   0.5289   0.9605   1.1487   0.2476   0.9803   9.8007   4.7224   4.9755   6.1055 4.825138 7.718732 
1 1 1   10   10   45 o   20.403   1.9087   4.1658   0.5866   4.3075   1.1586   4.0204   1.1883   20.755   2.6251   20.051   2.7716 0.7037544 3.817481 
1 1 1   10   10   46 o   29.292   1.4740   8.5813   0.6291   8.5656   1.3368   8.5953   1.1883   29.267   2.2011   29.318   1.9610 -0.5070877E-01 2.947915 
1 1 1   10   10   47 o   41.318   1.3216   17.071   0.7896   17.042   1.5646   17.101   1.5943   41.282   1.8534   41.354   1.8847 -0.7189560E-01 2.643296 
1 1 1   10   10   48 o   75.404   1.0668   56.869   1.1485   56.157   2.3271   57.563   2.2677   74.938   1.5369   75.870   1.4800 -0.9324112 2.133651 
1 1 1   10   10   49 o   7.8197   5.2574   0.2254   0.5639   2.4459   1.3863  -1.2972   0.9506   15.639   3.9367   0.0000   9.7500 15.63935 10.51480 
1 1 1   10   10   50 o   53.515   1.0391   28.638   0.7971   29.351   1.6042   27.935   1.5844   54.176   1.4608   52.853   1.4782 1.323040 2.078232 
1 1 1   10   11    0 f   0.0000   11.562  -0.6139   1.3368  -0.6139   1.3368  -0.6139   1.3368   0.0000   11.562   0.0000   11.562 -0.000000 0.000000 
1 1 1   10   11    1 o   90.143   0.8201   81.250   1.0518   81.833   2.1389   80.685   2.0696   90.462   1.1746   89.825   1.1447 0.6371384 1.640146 
1 1 1   10   11    2 o   74.146   0.8060   54.966   0.8511   54.443   1.6636   55.513   1.7428   73.786   1.1188   74.507   1.1605 -0.7211838 1.612027 
1 1 1   10   11    3 o   85.689   0.9104   73.427   1.1115   73.892   2.2181   72.961   2.2280   85.960   1.2807   85.417   1.2944 0.5431442 1.820879 
1 1 1   10   11    4 o   14.245   1.7998   2.0345   0.3924   1.9508   0.8318   2.1092   0.7427   13.967   2.7140   14.523   2.3644 -0.5561161 3.599516 
1 1 1   10   11    5 o   68.643   0.9276   47.095   0.9066   47.680   1.9013   46.561   1.7329   69.051   1.3633   68.236   1.2582 0.8150635 1.855141 
1 1 1   10   11    6 f   49.766   0.8924   24.810   0.6313   24.152   1.3467   25.390   1.1883   49.145   1.3516   50.388   1.1657 -1.243607 1.784800 
1 1 1   10   11    7 o   40.950   0.8633   16.748   0.5065   17.379   1.0596   16.171   0.9704   41.688   1.2520   40.213   1.1890 1.475075 1.726673 
1 1 1   10   11    8 o   71.186   0.8511   50.677   0.8640   50.166   1.7329   51.186   1.7230   70.828   1.2129   71.544   1.1942 -0.7164001 1.702163 
1 1 1   10   11    9 o   81.788   0.8287   66.859   0.9648   68.733   1.9805   65.079   1.8815   82.905   1.1859   80.671   1.1578 2.233810 1.657408 
1 1 1   10   11   10 o   34.345   1.0769   11.788   0.5343   12.190   1.0992   11.408   1.0398   34.914   1.5401   33.775   1.5057 1.138885 2.153848 
1 1 1   10   11   11 o   66.275   1.1169   43.863   1.0577   45.937   2.2082   41.956   2.0300   67.777   1.6099   64.774   1.5485 3.003197 2.233749 
1 1 1   10   11   12 o  131.335   1.1342  172.504   2.1188  171.262   4.2877  173.718   4.1887  130.867   1.6281  131.802   1.5796 -0.9349365 2.268396 
1 1 1   10   11   13 o   23.963   1.4674   5.8238   0.5061   5.0700   1.1091   6.4564   0.9308   22.517   2.3411   25.409   1.7700 -2.892654 2.934881 
1 1 1   10   11   14 o   96.671   1.1885   93.414   1.6374   94.934   3.3767   91.983   3.1787   97.434   1.7177   95.908   1.6431 1.526268 2.376995 
1 1 1   10   11   15 f   33.890   1.1334   11.502   0.5529   11.210   1.1685   11.764   1.0497   33.481   1.7018   34.299   1.4975 -0.8181458 2.266812 
1 1 1   10   11   16 o   86.400   1.1024   74.648   1.3589   74.525   2.6836   74.773   2.7529   86.328   1.5405   86.471   1.5774 -0.1432648 2.204857 
1 1 1   10   11   17 o   32.456   7.0573   11.502   3.3706   4.2382   6.3771   19.646   7.1495   20.587   11.994   44.324   7.4405 -23.73727 14.11469 
1 1 1   10   11   18 o  129.538   3.5150  164.496   6.4464  133.445   11.259  206.089   15.081  115.518   4.7746  143.558   5.1600 -28.03964 7.030086 
1 1 1   10   11   19 o  149.175   2.7992  222.098   5.9727  209.139   11.408  236.341   12.536  144.616   3.8917  153.734   4.0246 -9.117447 5.598500 
1 1 1   10   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11   21 f   53.997   1.4530   29.180   1.1114   28.945   2.4855   29.371   2.0102   53.800   2.2624   54.195   1.8239 -0.3942833 2.906020 
1 1 1   10   11   22 o   41.315   1.2376   17.463   0.7163   21.072   1.3665   13.487   1.5052   45.905   1.4651   36.725   1.9951 9.179840 2.475216 
1 1 1   10   11   23 o   16.318   1.9524   2.7171   0.4778   1.9805   0.9605   3.4460   0.9506   14.073   3.0764   18.563   2.4047 -4.490547 3.904758 
1 1 1   10   11   24 o   62.659   0.9346   39.243   0.8357   38.708   1.6141   39.818   1.7329   62.216   1.2839   63.101   1.3585 -0.8850098 1.869219 
1 1 1   10   11   25 o   49.202   1.0036   24.219   0.7079   24.726   1.3962   23.696   1.4358   49.726   1.3847   48.679   1.4531 1.046547 2.007205 
1 1 1   10   11   26 o   66.769   0.9452   44.582   0.9004   44.640   1.7527   44.521   1.8518   66.813   1.2990   66.724   1.3735 0.8898163E-01 1.890484 
1 1 1   10   11   27 o   35.392   1.1521   12.534   0.5885   12.309   1.2180   12.744   1.1388   35.084   1.6949   35.699   1.5608 -0.6155510 2.304104 
1 1 1   10   11   28 o   29.293   1.8534   8.6486   0.7919   9.4172   1.4953   7.7833   1.6834   30.687   2.3466   27.899   2.8695 2.788887 3.706766 
1 1 1   10   11   29 o   4.5602   5.0496   0.2647   0.4559  -0.1782   0.8120   0.8318   1.0398   0.0000   9.0111   9.1203   4.5602 -9.120317 10.09925 
1 1 1   10   11   30 o   85.887   0.9606   73.770   1.1759   74.506   2.3469   73.030   2.3568   86.317   1.3489   85.458   1.3680 0.8589554 1.921168 
1 1 1   10   11   31 o   31.837   1.2582   10.105   0.5771   10.536   1.2675   9.7440   1.0596   32.459   1.8970   31.215   1.6534 1.244123 2.516417 
1 1 1   10   11   32 o   82.116   1.0252   67.358   1.1975   69.040   2.5251   65.841   2.2776   83.090   1.5059   81.143   1.3915 1.947525 2.050334 
1 1 1   10   11   33 o   17.097   2.3169   3.0103   0.5941   2.0003   1.1883   4.0204   1.1883   14.143   3.7134   20.051   2.7716 -5.907729 4.633733 
1 1 1   10   11   34 o   39.044   1.0256   15.240   0.5765   15.448   1.1784   15.042   1.1289   39.304   1.4715   38.784   1.4290 0.5199280 2.051221 
1 1 1   10   11   35 o   20.012   1.8168   4.0003   0.5458   4.1095   1.1487   3.9015   1.0398   20.272   2.6588   19.752   2.4767 0.5195618 3.633642 
1 1 1   10   11   36 o   43.330   1.0369   18.772   0.6459   18.933   1.3170   18.617   1.2675   43.513   1.4879   43.147   1.4446 0.3656578 2.073876 
1 1 1   10   11   37 o   43.716   1.0746   19.113   0.6758   19.369   1.3467   18.854   1.3566   44.010   1.5043   43.421   1.5350 0.5889473 2.149245 
1 1 1   10   11   38 f   22.528   1.7252   5.0741   0.5789   5.1096   1.1883   5.0403   1.1289   22.605   2.4912   22.451   2.3872 0.1538467 3.450309 
1 1 1   10   11   39 o   15.672   2.1777   2.4514   0.5286   2.7727   1.1091   2.1587   1.0100   16.651   3.0508   14.693   3.1084 1.958749 4.355426 
1 1 1   10   11   40 o   52.642   1.0461   27.712   0.7897   27.806   1.5844   27.618   1.5745   52.731   1.4815   52.553   1.4772 0.1787033 2.092153 
1 1 1   10   11   41 o   21.006   1.7680   4.4260   0.5538   4.6838   1.0695   4.1491   1.1487   21.642   2.3439   20.369   2.6476 1.272816 3.535994 
1 1 1   10   11   42 f   31.906   1.3075   10.179   0.6053   10.199   1.2675   10.160   1.1586   31.937   1.9263   31.875   1.7684 0.6207275E-01 2.614914 
1 1 1   10   11   43 o   29.072   1.3187   8.4495   0.5593   8.8627   1.1388   8.0507   1.0992   29.770   1.8548   28.374   1.8750 1.396530 2.637423 
1 1 1   10   11   44 o   33.487   1.4273   11.219   0.6949   11.061   1.4358   11.368   1.3467   33.258   2.0928   33.716   1.9413 -0.4583473 2.854520 
1 1 1   10   11   45 o   16.771   2.1568   2.8149   0.5567   3.1490   1.1388   2.4954   1.0893   17.745   2.9615   15.797   3.1364 1.948467 4.313646 
1 1 1   10   11   46 o   30.139   1.5034   9.0757   0.6625   9.3479   1.3764   8.8230   1.2774   30.574   2.1737   29.704   2.0776 0.8706818 3.006891 
1 1 1   10   11   47 o   35.175   1.4601   12.373   0.7476   12.467   1.4953   12.279   1.4953   35.309   2.0575   35.041   2.0723 0.2674408 2.920196 
1 1 1   10   11   48 o   35.976   1.1794   12.942   0.6139   13.002   1.2279   12.883   1.2279   36.058   1.6643   35.893   1.6716 0.1651535 2.358799 
1 1 1   10   12    0 f  101.740   1.4160  103.510   2.9014  103.510   2.9014  103.510   2.9014  101.740   1.4160  101.740   1.4160 -0.000000 0.000000 
1 1 1   10   12    1 o   94.116   0.9529   88.564   1.2771   87.438   2.5152   89.726   2.5944   93.508   1.3354   94.724   1.3597 -1.215225 1.905795 
1 1 1   10   12    2 o   58.383   0.8577   33.989   0.7117   32.529   1.3269   35.678   1.5349   57.035   1.1516   59.731   1.2713 -2.696819 1.715350 
1 1 1   10   12    3 f   48.646   0.8215   23.661   0.5718   24.518   1.1586   22.825   1.1289   49.516   1.1564   47.776   1.1672 1.740448 1.643037 
1 1 1   10   12    4 o   80.395   0.8151   64.629   0.9330   64.861   1.9013   64.405   1.8319   80.536   1.1719   80.253   1.1334 0.2832947 1.630255 
1 1 1   10   12    5 o   35.614   1.1592   12.667   0.5937   12.942   1.2774   12.428   1.1091   35.976   1.7336   35.253   1.5394 0.7229195 2.318452 
1 1 1   10   12    6 o   19.343   2.7756   4.3135   0.6979   5.7731   1.1685   2.1488   1.7329   24.027   2.3196   14.659   5.0433 9.368419 5.551147 
1 1 1   10   12    7 o   76.626   1.5621   58.799   1.6636   59.296   2.9113   58.137   3.8817   77.004   1.8677   76.248   2.5044 0.7559967 3.124128 
1 1 1   10   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12    9 o   64.074   4.9117   0.0000   0.0000  ?   ?    41.055   6.5356  ?   ?    64.074   4.9117      ?      ? 
1 1 1   10   12   10 o   31.120   8.4848   0.0000   0.0000  ?   ?    9.6846   6.0009  ?   ?    31.120   8.4848      ?      ? 
1 1 1   10   12   11 o   96.976   2.9447   94.637   3.5918   96.014   5.5354   92.092   10.229   97.987   2.7850   95.965   5.1893 2.021820 5.889451 
1 1 1   10   12   12 o  149.105   3.7342  222.324   8.0135  222.329   16.062  222.319   15.992  149.107   5.2921  149.104   5.2697 0.3311157E-02 7.468318 
1 1 1   10   12   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12   15 o   30.485   2.3785   9.5532   1.0419   13.041   2.1191   6.1791   2.0498   36.113   2.8236   24.858   3.8283 11.25517 4.756932 
1 1 1   10   12   16 o  101.006   1.0555  101.822   1.5094  105.074   3.2579   99.014   2.8123  102.506   1.5770   99.506   1.4032 2.999962 2.110916 
1 1 1   10   12   17 o   41.899   1.0518   17.567   0.6337   18.250   1.2576   16.874   1.2774   42.720   1.4474   41.078   1.5265 1.642567 2.103610 
1 1 1   10   12   18 o   62.627   0.9294   39.217   0.8317   39.768   1.6834   38.679   1.6438   63.062   1.3209   62.192   1.3078 0.8696442 1.858787 
1 1 1   10   12   19 o  100.481   1.1305  100.969   1.6187  101.252   3.1886  100.678   3.2876  100.624   1.5721  100.338   1.6251 0.2857895 2.261083 
1 1 1   10   12   20 o   51.174   1.0130   26.206   0.7424   25.499   1.5151   26.885   1.4557   50.496   1.4785   51.851   1.3852 -1.354542 2.026035 
1 1 1   10   12   21 o   69.653   0.9261   48.428   0.9183   50.562   1.9409   46.512   1.7428   71.107   1.3519   68.199   1.2660 2.907326 1.852130 
1 1 1   10   12   22 o  110.703   1.0134  122.555   1.5967  122.037   3.2084  123.067   3.1787  110.470   1.4427  110.936   1.4235 -0.4651413 2.026793 
1 1 1   10   12   23 o   39.318   1.0140   15.425   0.5728   16.388   1.2081   14.557   1.0893   40.483   1.4656   38.153   1.4017 2.329662 2.028008 
1 1 1   10   12   24 o   64.812   0.9572   42.007   0.8858   41.976   1.8121   42.036   1.7329   64.789   1.3837   64.835   1.3229 -0.4583740E-01 1.914358 
1 1 1   10   12   25 o   50.765   1.0401   25.771   0.7575   25.954   1.5151   25.588   1.5151   50.945   1.4659   50.584   1.4760 0.3608704 2.080248 
1 1 1   10   12   26 o   94.209   1.1706   88.674   1.5590   87.765   2.8816   89.745   3.3965   93.683   1.5255   94.734   1.7760 -1.051117 2.341255 
1 1 1   10   12   27 o   96.297   1.0409   92.851   1.4253   96.638   2.7925   88.904   2.9113   98.304   1.4102   94.289   1.5314 4.015602 2.081786 
1 1 1   10   12   28 o   60.295   0.9535   36.363   0.8218   35.857   1.6636   36.857   1.6240   59.880   1.3734   60.710   1.3231 -0.8293762 1.907007 
1 1 1   10   12   29 o   36.448   1.3061   13.318   0.6879   12.428   1.4061   14.170   1.3467   35.253   1.9409   37.644   1.7482 -2.390827 2.612173 
1 1 1   10   12   30 o   61.644   0.9663   38.002   0.8515   38.134   1.6834   37.867   1.7230   61.753   1.3483   61.536   1.3844 0.2168617 1.932505 
1 1 1   10   12   31 f   38.580   1.1475   14.887   0.6386   13.834   1.2576   15.973   1.2972   37.194   1.6538   39.966   1.5912 -2.772083 2.295047 
1 1 1   10   12   32 o   43.105   1.0741   18.589   0.6659   17.913   1.3368   19.260   1.3269   42.324   1.5509   43.886   1.4866 -1.562134 2.148276 
1 1 1   10   12   33 o   53.584   1.0442   28.713   0.8021   28.004   1.5943   29.430   1.6141   52.919   1.4855   54.249   1.4678 -1.330570 2.088339 
1 1 1   10   12   34 o   37.932   1.1566   14.380   0.6334   13.636   1.2378   15.161   1.2972   36.926   1.6396   38.937   1.6316 -2.010166 2.313132 
1 1 1   10   12   35 o  104.091   1.1208  108.386   1.6595  107.283   3.4262  109.422   3.2183  103.577   1.6409  104.605   1.5272 -1.027428 2.241635 
1 1 1   10   12   36 f   43.368   1.2034   18.795   0.7521   17.874   1.4656   19.765   1.5448   42.277   1.6991   44.458   1.7047 -2.180603 2.406835 
1 1 1   10   12   37 o   58.118   1.0499   33.779   0.8738   33.609   1.7626   33.945   1.7329   57.973   1.5008   58.263   1.4687 -0.2896538 2.099832 
1 1 1   10   12   38 o   83.633   1.0231   69.947   1.2204   70.139   2.4261   69.753   2.4558   83.749   1.4361   83.518   1.4575 0.2308884 2.046154 
1 1 1   10   12   39 o   30.481   1.4615   9.2945   0.6511   9.0013   1.3071   9.5855   1.2972   30.002   2.1046   30.961   2.0285 -0.9583607 2.923008 
1 1 1   10   12   40 o   23.326   1.9617   5.4581   0.6831   4.9809   1.3863   5.9216   1.3467   22.318   2.9155   24.334   2.6255 -2.016464 3.923398 
1 1 1   10   12   41 o   37.999   1.1976   14.471   0.6553   13.754   1.3566   15.141   1.2675   37.087   1.7860   38.911   1.5960 -1.824169 2.395185 
1 1 1   10   12   42 o   66.989   1.1414   44.881   1.0942   44.214   2.1983   45.541   2.1785   66.494   1.6330   67.484   1.5952 -0.9904022 2.282862 
1 1 1   10   12   43 o   46.990   1.1210   22.072   0.7570   21.676   1.4755   22.488   1.5547   46.558   1.5585   47.422   1.6118 -0.8640137 2.242033 
1 1 1   10   12   44 o   26.229   1.7214   6.8618   0.6666   7.4763   1.4061   6.3078   1.2675   27.343   2.4606   25.115   2.4079 2.227455 3.442777 
1 1 1   10   12   45 o   34.508   1.2709   11.904   0.6360   11.239   1.2477   12.596   1.2972   33.525   1.8119   35.491   1.7828 -1.965683 2.541894 
1 1 1   10   12   46 o   6.4490   5.8875   0.6851   0.6313   1.6636   1.3467  -0.1782   1.1883   12.898   4.4522   0.0000   10.901 12.89808 11.77502 
1 1 1   10   13    0 o   63.148   2.0598   39.877   2.6439   39.877   2.6439   39.877   2.6439   63.148   2.0598   63.148   2.0598 -0.000000 0.000000 
1 1 1   10   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13    2 o   83.334   1.3372   69.429   1.5565   69.574   3.5649   69.317   2.7628   83.411   2.1102   83.257   1.6430 0.1544800 2.674404 
1 1 1   10   13    3 o   86.697   1.0117   75.154   1.2488   75.476   2.5845   74.852   2.4162   86.877   1.4749   86.517   1.3853 0.3597870 2.023471 
1 1 1   10   13    4 o   77.418   0.8311   59.886   0.9127   60.840   1.9409   59.038   1.7230   78.000   1.2344   76.836   1.1132 1.163963 1.662173 
1 1 1   10   13    5 o   46.302   0.8216   21.440   0.5446   21.607   1.0794   21.270   1.0992   46.483   1.1469   46.120   1.1766 0.3635750 1.643101 
1 1 1   10   13    6 o   77.841   0.8370   60.593   0.9283   60.563   1.8716   60.623   1.8418   77.822   1.1933   77.860   1.1739 -0.3816986E-01 1.673949 
1 1 1   10   13    7 o   34.928   0.9297   12.211   0.4611   12.081   1.0199   12.319   0.8417   34.758   1.4375   35.098   1.1793 -0.3402138 1.859326 
1 1 1   10   13    8 o   8.5168   4.5855   1.4018   0.3986  -0.0792   0.7922   2.9014   0.8021   0.0000   8.9005   17.034   2.2110 -17.03351 9.171021 
1 1 1   10   13    9 o   31.472   1.1612   9.9330   0.5239   9.5855   1.1388   10.229   0.9704   30.961   1.7875   31.983   1.4827 -1.022591 2.322412 
1 1 1   10   13   10 o   59.979   0.8238   35.975   0.7055   36.164   1.4160   35.787   1.4061   60.136   1.1661   59.822   1.1639 0.3136864 1.647558 
1 1 1   10   13   11 o   69.848   0.8399   48.753   0.8357   49.958   1.7329   47.631   1.6141   70.681   1.2154   69.015   1.1596 1.665810 1.679889 
1 1 1   10   13   12 o   28.239   1.2329   7.9697   0.5072   8.4567   1.0398   7.5060   0.9902   29.080   1.7359   27.397   1.7512 1.683205 2.465806 
1 1 1   10   13   13 o   39.102   1.0757   15.280   0.6060   15.804   1.2477   14.784   1.1784   39.755   1.5395   38.450   1.5030 1.304199 2.151474 
1 1 1   10   13   14 o   11.207   2.9493   1.3378   0.5231   0.8417   1.1487   1.7527   0.9605   9.1744   4.9337   13.239   3.2329 -4.064610 5.898530 
1 1 1   10   13   15 o   64.716   0.9132   41.853   0.8436   43.759   1.7329   40.045   1.6438   66.150   1.2971   63.281   1.2857 2.868999 1.826373 
1 1 1   10   13   16 o   67.686   0.9964   45.735   0.9584   47.096   2.0597   44.551   1.7923   68.626   1.4846   66.746   1.3294 1.879929 1.992828 
1 1 1   10   13   17 o   68.574   1.1286   47.106   1.0785   47.640   1.9112   46.413   2.4756   69.022   1.3708   68.127   1.7933 0.8953018 2.257246 
1 1 1   10   13   18 o   14.889   2.2031   2.2498   0.5026   1.9112   1.0794   2.5449   0.9407   13.824   3.4687   15.953   2.7171 -2.128313 4.406144 
1 1 1   10   13   19 o   95.441   1.0534   91.137   1.4284   92.162   2.7430   90.023   2.9806   96.001   1.4181   94.880   1.5579 1.120552 2.106725 
1 1 1   10   13   20 o   87.998   0.9851   77.450   1.2353   79.259   2.4657   75.635   2.4756   89.027   1.3742   86.968   1.4118 2.059303 1.970188 
1 1 1   10   13   21 o   74.303   1.0733   55.231   1.1386   56.394   2.2478   54.037   2.3073   75.096   1.4820   73.510   1.5529 1.585922 2.146632 
1 1 1   10   13   22 o   23.185   1.6685   5.3608   0.5701   5.5652   1.2477   5.1889   1.0497   23.591   2.5109   22.779   2.1979 0.8115025 3.336984 
1 1 1   10   13   23 f   70.922   1.0456   50.301   1.0595   50.086   2.1389   50.512   2.0993   70.772   1.4953   71.072   1.4619 -0.3001938 2.091190 
1 1 1   10   13   24 o   65.271   1.2296   42.486   1.0627   42.095   1.7230   43.115   2.7727   64.881   1.3145   65.662   2.0784 -0.7813110 2.459230 
1 1 1   10   13   25 o   34.774   1.3237   12.093   0.6684   11.705   1.3269   12.487   1.3467   34.212   1.8872   35.337   1.8568 -1.124805 2.647484 
1 1 1   10   13   26 o   36.051   1.3994   12.983   0.7319   11.883   1.4160   14.160   1.5151   34.472   1.9961   37.630   1.9619 -3.158798 2.798892 
1 1 1   10   13   27 o   47.682   1.1688   22.687   0.7996   21.597   1.5151   23.904   1.6933   46.473   1.6024   48.892   1.7021 -2.419403 2.337688 
1 1 1   10   13   28 o   81.227   1.0953   65.823   1.2564   64.217   2.2974   67.762   2.7727   80.136   1.4208   82.318   1.6672 -2.182205 2.190535 
1 1 1   10   13   29 o   60.963   1.1686   37.082   1.0130   36.065   1.8716   38.283   2.2082   60.054   1.5385   61.873   1.7595 -1.819237 2.337264 
1 1 1   10   13   30 o   28.285   1.5264   8.0021   0.6337   8.1299   1.2576   7.8724   1.2774   28.513   2.1261   28.058   2.1909 0.4551163 3.052863 
1 1 1   10   13   31 o   32.921   1.4447   10.833   0.6919   10.724   1.3269   10.952   1.4458   32.748   1.9669   33.094   2.1166 -0.3459129 2.889426 
1 1 1   10   13   32 o   64.282   1.0633   41.308   0.9771   40.808   1.9013   41.838   2.0102   63.881   1.4712   64.682   1.5357 -0.8010483 2.126658 
1 1 1   10   13   33 o   30.880   1.3899   9.5357   0.6263   9.4667   1.2477   9.6053   1.2576   30.768   1.9649   30.992   1.9665 -0.2244701 2.779892 
1 1 1   10   13   34 o   45.009   1.1586   20.168   0.7423   19.270   1.3467   21.270   1.6537   43.898   1.5080   46.120   1.7593 -2.222107 2.317159 
1 1 1   10   13   35 o   43.003   1.3231   18.494   0.8214   18.537   1.6042   18.448   1.6834   43.055   1.8243   42.951   1.9169 0.1036224 2.646238 
1 1 1   10   13   36 o   70.079   1.0869   49.046   1.0874   46.947   2.0894   51.324   2.2677   68.518   1.5081   71.641   1.5655 -3.122787 2.173785 
1 1 1   10   13   37 o  102.707   1.1678  105.336   1.6999  103.143   3.1787  107.857   3.6540  101.560   1.5531  103.854   1.7445 -2.294655 2.335679 
1 1 1   10   13   38 o   0.0000   9.0385  -1.6473   0.6940  -1.7230   1.0001  -1.4755   2.2677   0.0000   10.001   0.0000   15.059 0.000000 18.07704 
1 1 1   10   13   39 o   26.370   1.6464   6.9428   0.6396   6.6841   1.2180   7.2288   1.3467   25.854   2.2570   26.886   2.3976 -1.032675 3.292811 
1 1 1   10   13   40 o   15.779   3.0665   2.5204   0.7695   2.9608   1.5052   2.0597   1.5745   17.207   3.9258   14.352   4.7119 2.855374 6.133029 
1 1 1   10   13   41 o   45.288   1.2337   20.479   0.8005   20.033   1.4953   20.993   1.7230   44.758   1.6403   45.818   1.8432 -1.060474 2.467407 
1 1 1   10   13   42 o   51.399   1.2898   26.404   0.9497   26.152   1.7923   26.687   2.0201   51.139   1.7234   51.659   1.9195 -0.5201721 2.579655 
1 1 1   10   13   43 o   53.062   1.2063   28.113   0.9053   27.747   1.6339   28.568   2.0300   52.675   1.5287   53.449   1.8664 -0.7744675 2.412568 
1 1 1   10   13   44 o   36.952   4.3027   13.677   2.3978   13.438   5.3176   13.873   4.3670   36.657   6.6499   37.247   5.4617 -0.5895576 8.605368 
1 1 1   10   14    0 o   76.072   1.3228   57.870   2.0300   57.870   2.0300   57.870   2.0300   76.072   1.3228   76.072   1.3228 -0.000000 0.000000 
1 1 1   10   14    1 o   55.819   0.9148   31.162   0.7301   30.905   1.4854   31.410   1.4358   55.593   1.3203   56.045   1.2667 -0.4523773 1.829621 
1 1 1   10   14    2 o   27.609   0.9774   7.6215   0.3911   7.8922   0.7922   7.3575   0.7724   28.093   1.3762   27.125   1.3882 0.9684010 1.954800 
1 1 1   10   14    3 o   31.461   1.7538   10.360   0.7505   12.279   1.3071   7.7734   1.7626   35.041   1.8179   27.881   2.9996 7.160583 3.507535 
1 1 1   10   14    4 o   59.165   0.8263   35.007   0.6981   35.253   1.3863   34.757   1.4061   59.374   1.1562   58.955   1.1807 0.4184265 1.652549 
1 1 1   10   14    5 o   77.735   0.9320   60.451   1.0313   61.137   2.0003   59.721   2.1290   78.190   1.2688   77.280   1.3654 0.9108124 1.863934 
1 1 1   10   14    6 f   27.636   1.5710   7.6299   0.6381   7.1693   1.2378   8.1200   1.3170   26.776   2.2194   28.496   2.2241 -1.719938 3.142080 
1 1 1   10   14    7 o   12.406   2.5616   1.5451   0.5090   1.4755   1.1091   1.6042   0.9407   12.147   3.9296   12.666   3.2871 -0.5188169 5.123203 
1 1 1   10   14    8 o   13.272   2.4312   1.7635   0.5149   1.6735   1.0398   1.8518   1.0199   12.936   3.5356   13.608   3.3382 -0.6714935 4.862477 
1 1 1   10   14    9 o   42.458   1.1625   18.015   0.7074   17.844   1.3269   18.211   1.5151   42.242   1.5424   42.674   1.7397 -0.4314690 2.325025 
1 1 1   10   14   10 o   48.213   0.9366   23.334   0.6412   22.063   1.3665   24.459   1.2081   46.971   1.4328   49.456   1.2067 -2.485180 1.873225 
1 1 1   10   14   11 o   14.215   2.0557   1.9971   0.4501   2.5350   1.0100   1.5646   0.8120   15.922   2.9066   12.508   2.9078 3.413415 4.111425 
1 1 1   10   14   12 o   19.350   1.5778   3.7373   0.4542   4.4264   0.9605   3.1193   0.8615   21.039   2.1708   17.661   2.2904 3.377533 3.155680 
1 1 1   10   14   13 o   64.869   0.9464   42.065   0.8741   42.372   1.8418   41.788   1.6636   65.094   1.3997   64.644   1.2742 0.4503250 1.892814 
1 1 1   10   14   14 f   33.862   1.2354   11.471   0.6063   11.655   1.1883   11.279   1.2378   34.140   1.6981   33.584   1.7949 0.5556259 2.470861 
1 1 1   10   14   15 o   37.742   1.1546   14.229   0.6181   14.378   1.3962   14.111   1.1091   37.919   1.7984   37.565   1.4483 0.3542023 2.309108 
1 1 1   10   14   16 o   26.996   1.2877   7.2921   0.5065   7.1990   1.0596   7.3773   0.9704   26.831   1.9067   27.161   1.7313 -0.3301277 2.575453 
1 1 1   10   14   17 o   23.122   1.3535   5.3369   0.4579   5.4859   0.9902   5.2087   0.8516   23.422   2.0263   22.823   1.7951 0.5995693 2.707061 
1 1 1   10   14   18 o   17.360   1.8320   3.0173   0.4826   2.8816   0.9803   3.1490   0.9506   16.975   2.6765   17.745   2.5021 -0.7700462 3.663951 
1 1 1   10   14   19 o   36.527   1.4140   13.411   0.6778   13.081   1.8220   13.606   1.0794   36.168   2.4368   36.886   1.4352 -0.7184105 2.828015 
1 1 1   10   14   20 o   72.768   1.2995   52.943   1.3536   52.473   2.6538   53.433   2.7628   72.438   1.8092   73.098   1.8660 -0.6599960 2.599040 
1 1 1   10   14   21 o   46.252   1.1459   21.397   0.7625   21.775   1.5151   21.013   1.5349   46.664   1.5961   45.840   1.6447 0.8242722 2.291811 
1 1 1   10   14   22 o   16.239   2.4848   2.6770   0.6119   2.3766   1.3962   2.9113   1.0893   15.416   4.0076   17.063   2.9389 -1.646400 4.969683 
1 1 1   10   14   23 o   44.967   1.1965   20.211   0.7735   20.458   1.6141   19.983   1.4854   45.231   1.7504   44.702   1.6316 0.5285187 2.392925 
1 1 1   10   14   24 o   82.486   1.0101   68.043   1.1880   68.257   2.3370   67.822   2.4162   82.618   1.4024   82.354   1.4541 0.2641068 2.020206 
1 1 1   10   14   25 o   36.268   1.2913   13.200   0.6758   11.724   1.3566   14.665   1.3467   34.241   1.9268   38.296   1.7197 -4.054531 2.582628 
1 1 1   10   14   26 o   10.920   3.6065   1.1953   0.6850   1.1289   1.4160   1.2576   1.3269   10.625   5.3280   11.214   4.8622 -0.5894518 7.213024 
1 1 1   10   14   27 o   31.310   1.4788   9.8057   0.6743   9.7539   1.4160   9.8529   1.2873   31.231   2.1902   31.389   1.9876 -0.1581326 2.957667 
1 1 1   10   14   28 o   18.202   2.3036   3.3349   0.6412   2.7727   1.2774   3.9015   1.2873   16.651   3.4735   19.752   3.0267 -3.100988 4.607183 
1 1 1   10   14   29 o   60.593   1.0108   36.714   0.8763   36.035   1.7428   37.401   1.7626   60.029   1.4345   61.157   1.4245 -1.127636 2.021628 
1 1 1   10   14   30 o   20.401   2.1931   4.1530   0.6793   4.6145   1.4259   3.7332   1.2972   21.481   3.0959   19.322   3.1071 2.159925 4.386205 
1 1 1   10   14   31 o   16.489   2.4056   2.7144   0.6179   2.9410   1.2873   2.5053   1.1883   17.149   3.4135   15.828   3.3906 1.321219 4.811236 
1 1 1   10   14   32 o   9.8131   3.3694   1.0138   0.5594   0.5842   1.1289   1.4358   1.1091   7.6436   5.4450   11.983   3.9701 -4.339118 6.738706 
1 1 1   10   14   33 o   43.111   1.2891   18.591   0.8021   17.696   1.5943   19.498   1.6141   42.066   1.8541   44.156   1.7914 -2.090218 2.578125 
1 1 1   10   14   34 o   20.186   2.0760   4.0531   0.6328   4.5848   1.3665   3.5946   1.1784   21.412   2.9832   18.959   2.8877 2.452818 4.151934 
1 1 1   10   14   35 o   34.125   1.4735   11.646   0.7327   11.586   1.4755   11.705   1.4557   34.038   2.1024   34.212   2.0651 -0.1741066 2.946997 
1 1 1   10   14   36 o   68.366   1.1963   46.738   1.1709   46.541   2.3271   46.937   2.3568   68.221   1.6847   68.511   1.6989 -0.2896881 2.392631 
1 1 1   10   14   37 o   67.186   1.0517   45.146   1.0098   44.759   2.0498   45.521   1.9904   66.902   1.5148   67.470   1.4592 -0.5674438 2.103326 
1 1 1   10   14   38 o   30.288   1.6479   9.1386   0.7271   9.6449   1.5943   8.7141   1.3368   31.056   2.4687   29.520   2.1835 1.536625 3.295767 
1 1 1   10   14   39 o   8.3008   4.0339   0.7112   0.6235   0.4357   1.2180   1.0001   1.2774   6.6008   6.2588   10.001   5.0908 -3.399913 8.067820 
1 1 1   10   14   40 o   76.169   1.1078   58.018   1.2056   57.741   2.4063   58.295   2.4162   75.987   1.5672   76.351   1.5662 -0.3640213 2.215647 
1 1 1   10   14   41 o   40.751   3.4809   16.616   2.0438   16.547   4.9017   16.666   3.5055   40.678   5.6347   40.824   4.0887 -0.1458015 6.961852 
1 1 1   10   15    0 o   31.056   1.6614   9.6449   1.0596   9.6449   1.0596   9.6449   1.0596   31.056   1.6614   31.056   1.6614 -0.000000 0.000000 
1 1 1   10   15    1 o   26.683   1.1709   7.1183   0.4553   7.0505   0.8912   7.1891   0.9308   26.553   1.6283   26.813   1.6830 -0.2597828 2.341730 
1 1 1   10   15    2 o  101.574   1.2101  103.290   1.7495  107.065   3.4262   99.351   3.5748  103.472   1.6426   99.675   1.7774 3.797234 2.420154 
1 1 1   10   15    3 o   66.974   1.0107   44.497   0.9470   47.829   2.1983   41.976   1.6636   69.158   1.5715   64.789   1.2714 4.369118 2.021391 
1 1 1   10   15    4 o   32.999   1.0080   10.923   0.4749   10.506   1.0299   11.279   0.8813   32.414   1.5515   33.584   1.2874 -1.170330 2.016072 
1 1 1   10   15    5 o   20.389   2.1435   4.1255   0.6352   4.3373   1.5646   3.9808   1.0695   20.826   3.4676   19.952   2.5208 0.8742142 4.287078 
1 1 1   10   15    6 o   74.566   1.1564   55.471   1.2122   56.810   2.7331   54.404   2.1785   75.372   1.7917   73.759   1.4623 1.613533 2.312714 
1 1 1   10   15    7 o   22.206   1.5729   4.9357   0.5154   4.8621   1.0992   5.0007   0.9704   22.050   2.3655   22.362   2.0737 -0.3121510 3.145766 
1 1 1   10   15    8 o   29.562   1.2934   8.7394   0.5482   8.7339   1.2279   8.7438   0.9902   29.553   2.0091   29.570   1.6295 -0.1675034E-01 2.586878 
1 1 1   10   15    9 o   26.854   1.5388   7.3346   0.5849   8.0408   1.0398   6.4267   1.3368   28.356   1.7777   25.351   2.5122 3.005362 3.077510 
1 1 1   10   15   10 o   13.842   2.5454   1.9129   0.5572   1.9508   1.2279   1.8815   1.0199   13.967   3.8618   13.717   3.3169 0.2503901 5.090718 
1 1 1   10   15   11 o   20.292   2.0161   4.1950   0.6012   3.5451   1.3269   4.7333   1.0992   18.828   3.2442   21.756   2.3943 -2.927931 4.032114 
1 1 1   10   15   12 o   55.135   1.2099   30.316   0.9453   31.272   2.1092   29.539   1.7131   55.921   1.8551   54.350   1.5538 1.571514 2.419862 
1 1 1   10   15   13 o   30.090   2.0592   9.0992   0.8697   8.8230   2.1389   9.2885   1.4656   29.704   3.4052   30.477   2.3163 -0.7733631 4.118391 
1 1 1   10   15   14 o   27.397   2.1242   7.4580   0.8613   8.1893   1.9013   6.8525   1.5745   28.617   3.1487   26.177   2.8520 2.439722 4.248309 
1 1 1   10   15   15 o   61.494   1.2606   37.828   1.1111   38.352   2.1785   37.283   2.2677   61.929   1.7346   61.059   1.8295 0.8695602 2.521101 
1 1 1   10   15   16 o   24.741   1.9508   6.2405   0.6918   5.3869   1.5844   6.9020   1.2279   23.210   3.1935   26.272   2.2413 -3.061899 3.901527 
1 1 1   10   15   17 o   27.539   1.4020   7.5944   0.5634   7.3773   1.1784   7.7932   1.0794   27.161   2.0889   27.916   1.8705 -0.7551193 2.804019 
1 1 1   10   15   18 f   29.860   1.4015   8.9150   0.6114   8.7438   1.2081   9.0904   1.2378   29.570   1.9767   30.150   1.9872 -0.5803452 2.802931 
1 1 1   10   15   19 o   80.434   0.8448   64.684   0.9674   65.267   1.9805   64.128   1.8914   80.788   1.2166   80.080   1.1723 0.7078934 1.689502 
1 1 1   10   15   20 o   81.632   0.9541   66.664   1.1069   66.069   2.3172   67.208   2.1191   81.283   1.4131   81.980   1.2824 -0.6975098 1.908253 
1 1 1   10   15   21 o   81.074   0.9265   65.557   1.0612   67.911   2.3271   63.583   1.9508   82.408   1.4000   79.739   1.2140 2.668785 1.853057 
1 1 1   10   15   22 o   30.295   1.1377   9.1350   0.4952   9.6846   1.0992   8.6844   0.9011   31.120   1.7186   29.469   1.4912 1.650692 2.275319 
1 1 1   10   15   23 o   12.819   2.6153   1.7244   0.5131   1.2279   1.1586   2.1191   0.9209   11.081   4.3672   14.557   2.8785 -3.476122 5.230503 
1 1 1   10   15   24 o   0.0000   8.0382  -0.5214   0.6445  -0.4555   1.2279  -0.5941   1.3566   0.0000   11.081   0.0000   11.647 0.000000 16.07647 
1 1 1   10   15   25 o   48.449   1.1635   23.488   0.8002   23.320   1.7626   23.627   1.4656   48.291   1.7918   48.608   1.4849 -0.3167992 2.327063 
1 1 1   10   15   26 o   38.212   1.3372   14.604   0.7401   13.883   1.4656   15.339   1.4953   37.260   1.9173   39.165   1.8646 -1.904682 2.674451 
1 1 1   10   15   27 o   32.014   1.4265   10.247   0.6652   10.190   1.2873   10.308   1.3764   31.921   1.9564   32.107   2.0764 -0.1855888 2.852903 
1 1 1   10   15   28 o   24.906   2.1278   6.2034   0.7947   6.0702   1.5844   6.3375   1.5943   24.638   3.0292   25.174   2.9890 -0.5367470 4.255589 
1 1 1   10   15   29 o   52.918   1.1954   27.990   0.9070   28.341   1.8914   27.667   1.7428   53.236   1.7477   52.600   1.6314 0.6362381 2.390793 
1 1 1   10   15   30 o   56.672   1.0367   32.103   0.8412   31.262   1.6438   32.985   1.7230   55.912   1.4511   57.432   1.4809 -1.520157 2.073409 
1 1 1   10   15   31 o   5.9499   6.5733   0.3625   0.7249   1.4160   1.4160  -0.7427   1.4854   11.900   4.9290   0.0000   12.188 11.89976 13.14654 
1 1 1   10   15   32 o   32.975   1.4911   10.901   0.7152   10.110   1.4557   11.665   1.4061   31.797   2.2120   34.154   2.0000 -2.357327 2.982120 
1 1 1   10   15   33 o   70.670   1.0618   49.960   1.0718   48.868   2.1686   51.027   2.1191   69.906   1.5343   71.433   1.4682 -1.527336 2.123575 
1 1 1   10   15   34 o   25.252   2.0027   6.3708   0.7532   6.5059   1.5844   6.2484   1.4358   25.507   2.9368   24.997   2.7237 0.5097923 4.005370 
1 1 1   10   15   35 o   22.317   2.0826   4.9805   0.7006   4.8720   1.3962   5.0898   1.4061   22.073   2.9638   22.561   2.9265 -0.4880962 4.165219 
1 1 1   10   15   36 o   18.984   2.6784   3.6079   0.7888   3.5055   1.6339   3.7035   1.5250   18.723   3.9473   19.244   3.6214 -0.5216274 5.356802 
1 1 1   10   15   37 o   40.415   1.3497   16.312   0.7880   16.903   1.6537   15.775   1.5052   41.114   1.9642   39.717   1.8517 1.396587 2.699422 
1 1 1   10   15   38 o   21.092   20.495   3.3478   7.3252 -11.0115   14.606   17.795   14.695   0.0000   38.218   42.184   14.816 -42.18367 40.98930 
1 1 1   10   16    0 o   37.814   1.3254   14.299   1.0199   14.299   1.0199   14.299   1.0199   37.814   1.3254   37.814   1.3254 -0.000000 0.000000 
1 1 1   10   16    1 o   44.686   1.0113   19.976   0.6012   20.003   0.9803   19.934   1.5547   44.725   1.0829   44.647   1.7084 0.7755661E-01 2.022671 
1 1 1   10   16    2 o   28.581   1.5088   8.4587   0.5424   9.1102   0.8417   7.2783   1.5250   30.183   1.3635   26.978   2.6920 3.204865 3.017616 
1 1 1   10   16    3 o   29.575   1.8690   9.7109   0.6014   11.061   0.8714   6.7039   1.9409   33.258   1.2852   25.892   3.5101 7.366117 3.737996 
1 1 1   10   16    4 o   21.170   1.3836   4.4812   0.4331   4.7532   0.8813   4.2184   0.8516   21.802   1.9353   20.539   1.9779 1.262926 2.767237 
1 1 1   10   16    5 o   20.899   1.3695   4.3671   0.4232   4.0996   0.8318   4.6442   0.8615   20.247   1.9593   21.550   1.9138 -1.303013 2.738904 
1 1 1   10   16    6 o   27.701   1.1503   7.6862   0.4628   7.2486   0.9407   8.1101   0.9110   26.923   1.6938   28.478   1.5569 -1.555035 2.300649 
1 1 1   10   16    7 o   31.487   1.1502   9.9222   0.5248   10.487   1.0497   9.3578   1.0497   32.383   1.5820   30.590   1.6701 1.792614 2.300430 
1 1 1   10   16    8 o   25.376   2.1367   6.3629   0.7759   6.8723   1.9310   6.0207   1.2972   26.215   3.4552   24.537   2.5145 1.677977 4.273356 
1 1 1   10   16    9 o   16.123   2.5888   2.6662   0.6342   2.1686   1.4160   3.0697   1.1487   14.726   4.2070   17.521   3.0181 -2.794432 5.177605 
1 1 1   10   16   10 o   28.987   1.4310   8.4024   0.6053   8.3972   1.2675   8.4071   1.1586   28.978   2.1102   28.995   1.9334 -0.1708031E-01 2.862000 
1 1 1   10   16   11 o   59.687   1.0970   35.331   0.9089   37.649   2.1686   33.658   1.5646   61.359   1.7424   58.016   1.3331 3.342983 2.193901 
1 1 1   10   16   12 o   63.685   1.0821   40.649   0.9495   39.986   2.2478   41.135   1.6438   63.234   1.7531   64.136   1.2689 -0.9018402 2.164146 
1 1 1   10   16   13 o   29.736   1.4124   8.8277   0.6042   8.9815   1.3566   8.7042   1.0893   29.969   2.1838   29.503   1.7916 0.4662132 2.824708 
1 1 1   10   16   14 o   35.145   1.1953   12.327   0.6002   12.606   1.3368   12.101   1.0893   35.505   1.8352   34.786   1.5319 0.7184792 2.390541 
1 1 1   10   16   15 o   45.314   1.0939   20.470   0.7011   21.122   1.5844   19.953   1.2576   45.958   1.6925   44.669   1.3862 1.289326 2.187741 
1 1 1   10   16   16 o   15.262   2.8833   2.4917   0.6369   1.7428   1.5745   3.0004   1.0695   13.202   5.0119   17.322   2.8522 -4.120142 5.766626 
1 1 1   10   16   17 o   48.196   1.0879   23.243   0.7521   23.696   1.4656   22.766   1.5448   48.679   1.4827   47.713   1.5922 0.9656639 2.175721 
1 1 1   10   16   18 o   20.978   2.1168   4.4281   0.6681   3.8916   1.3665   4.9413   1.3071   19.727   3.2035   22.229   2.7678 -2.501781 4.233542 
1 1 1   10   16   19 o   19.477   2.3845   3.8090   0.7090   3.5451   1.4854   4.0501   1.3566   18.828   3.6003   20.125   3.1275 -1.296488 4.768996 
1 1 1   10   16   20 o   37.949   1.5392   14.409   0.8488   14.091   1.7329   14.715   1.6636   37.538   2.2413   38.360   2.1104 -0.8219566 3.078479 
1 1 1   10   16   21 o   41.578   1.3593   17.299   0.8169   16.388   1.6339   18.211   1.6339   40.483   1.9701   42.674   1.8733 -2.191097 2.718534 
1 1 1   10   16   22 o   8.9282   4.3575   0.9639   0.6556   0.2575   1.3467   1.6339   1.2774   5.0741   7.5916   12.782   4.2802 -7.708321 8.715037 
1 1 1   10   16   23 o   24.870   2.0144   6.2302   0.7426   5.2483   1.4953   7.1990   1.4755   22.909   3.0592   26.831   2.6215 -3.921928 4.028757 
1 1 1   10   16   24 o   45.640   1.0162   20.837   0.6659   20.201   1.3368   21.468   1.3269   44.945   1.4633   46.334   1.4104 -1.388603 2.032417 
1 1 1   10   16   25 o   25.233   2.0127   6.3718   0.7559   6.2682   1.5844   6.4663   1.4458   25.036   2.9861   25.429   2.6995 -0.3924446 4.025389 
1 1 1   10   16   26 o   44.712   1.3080   19.992   0.8442   20.270   1.6933   19.716   1.6834   45.022   1.8428   44.402   1.8568 0.6201134 2.616039 
1 1 1   10   16   27 o   43.471   1.4929   18.964   0.9358   16.903   1.8815   21.003   1.8617   41.114   2.2278   45.829   1.9880 -4.715279 2.985784 
1 1 1   10   16   28 o   34.099   1.4745   11.625   0.7326   12.012   1.4854   11.249   1.4458   34.658   2.0805   33.540   2.0902 1.118053 2.949072 
1 1 1   10   16   29 o   51.458   1.2048   26.479   0.8912   26.548   1.7725   26.410   1.7923   51.525   1.6923   51.390   1.7152 0.1347084 2.409517 
1 1 1   10   16   30 o   22.796   2.4866   5.2081   0.8614   5.5850   1.7032   4.8225   1.7428   23.633   3.3641   21.960   3.6627 1.672388 4.973185 
1 1 1   10   16   31 o   28.538   1.6706   8.1571   0.7006   7.4466   1.3962   8.8726   1.4061   27.288   2.4485   29.787   2.2736 -2.498360 3.341264 
1 1 1   10   16   32 o   42.275   1.3478   17.905   0.8208   17.161   1.7032   18.597   1.5844   41.426   2.0071   43.124   1.7995 -1.698231 2.695669 
1 1 1   10   16   33 o   25.654   1.8452   6.6250   0.6964   5.9910   1.4656   7.1990   1.3269   24.476   2.8302   26.831   2.3682 -2.354614 3.690315 
1 1 1   10   16   34 o   11.081   24.080   2.7264   7.6679  -0.5743   19.250   4.9116   12.744   0.0000   43.875   22.162   19.857 -22.16211 48.15936 
1 1 1   10   17    0 o   56.124   1.2563   31.500   1.4259   31.500   1.4259   31.500   1.4259   56.124   1.2563   56.124   1.2563 -0.000000 0.000000 
1 1 1   10   17    1 o   64.745   0.8838   41.922   0.8169   41.194   1.6339   42.650   1.6339   64.183   1.2605   65.307   1.2392 -1.124146 1.767589 
1 1 1   10   17    2 o   35.345   1.5073   12.509   0.7742   12.061   1.5943   12.933   1.5052   34.729   2.2241   35.962   2.0351 -1.232704 3.014699 
1 1 1   10   17    3 o   68.757   1.3287   47.272   1.3095   46.036   2.5944   48.532   2.6439   67.850   1.8857   69.665   1.8725 -1.814651 2.657421 
1 1 1   10   17    4 o   61.090   1.7371   36.373   1.3619   40.768   3.9114   34.025   2.0894   63.850   2.9929   58.331   1.7643 5.519318 3.474194 
1 1 1   10   17    5 o   4.8496   4.3948   0.1591   0.3651  -0.4159   0.6338   0.9407   0.8615   0.0000   7.9609   9.6991   3.7256 -9.699116 8.789522 
1 1 1   10   17    6 o   39.747   1.3126   15.799   0.7551   15.567   1.5052   16.032   1.5151   39.455   1.8635   40.040   1.8492 -0.5854645 2.625298 
1 1 1   10   17    7 o   68.413   1.0761   46.813   1.0514   46.462   2.1587   47.145   2.0498   68.163   1.5655   68.662   1.4768 -0.4993668 2.152148 
1 1 1   10   17    8 o   43.583   1.5094   19.031   0.9494   18.220   1.9706   19.785   1.8319   42.685   2.2490   44.480   2.0137 -1.794949 3.018776 
1 1 1   10   17    9 o   36.583   1.5151   13.361   0.8056   12.655   1.5448   14.131   1.6834   35.574   2.1087   37.591   2.1761 -2.016617 3.030209 
1 1 1   10   17   10 o   13.497   2.9454   1.8175   0.6448   1.8815   1.3962   1.7626   1.1982   13.717   4.3878   13.276   3.9306 0.4402208 5.890886 
1 1 1   10   17   11 o   15.467   2.4636   2.3493   0.5808   3.5451   1.3665   1.4656   1.0100   18.828   3.3338   12.106   3.6280 6.722317 4.927138 
1 1 1   10   17   12 o   58.488   1.0512   34.326   0.8662   33.064   1.9112   35.371   1.5844   57.501   1.6385   59.474   1.3174 -1.972435 2.102437 
1 1 1   10   17   13 o   29.339   2.0438   8.6649   0.8408   8.3180   2.0696   8.9023   1.4160   28.841   3.3889   29.837   2.2855 -0.9956818 4.087503 
1 1 1   10   17   14 o   32.628   1.9553   10.549   0.9090   11.279   2.1884   10.031   1.5547   33.584   3.1138   31.672   2.3660 1.912016 3.910697 
1 1 1   10   17   15 o   34.433   1.6616   11.848   0.8357   12.130   1.7329   11.586   1.6141   34.829   2.4048   34.038   2.2937 0.7908478 3.323259 
1 1 1   10   17   16 o   75.772   1.2598   57.508   1.3575   55.879   2.8717   58.969   2.5746   74.752   1.8967   76.791   1.6585 -2.038727 2.519555 
1 1 1   10   17   17 o   24.293   3.0634   5.9088   1.1135   5.8523   2.5944   5.9513   1.9508   24.192   4.8717   24.395   3.7153 -0.2038078 6.126774 
1 1 1   10   17   18 o   35.986   1.5417   12.964   0.8060   13.279   1.5547   12.626   1.6735   36.441   2.0741   35.532   2.2816 0.9080620 3.083497 
1 1 1   10   17   19 o   30.132   1.9024   9.0815   0.8466   9.2587   1.6834   8.9023   1.7032   30.428   2.6507   29.837   2.7294 0.5915337 3.804734 
1 1 1   10   17   20 o   29.493   1.4213   8.6850   0.6062   8.8527   1.3368   8.5458   1.1091   29.754   2.1675   29.233   1.8391 0.5204124 2.842619 
1 1 1   10   17   21 o   16.076   3.5355   2.5881   0.9100   2.5548   2.0696   2.6142   1.6240   15.984   5.5207   16.169   4.4184 -0.1847906 7.071046 
1 1 1   10   17   22 o   26.748   1.9189   7.1544   0.7620   7.1594   1.5646   7.1495   1.4854   26.757   2.7793   26.739   2.6466 0.1851273E-01 3.837839 
1 1 1   10   17   23 o   13.363   3.4939   1.7845   0.7818   1.9013   1.6042   1.6735   1.5250   13.789   4.9342   12.936   4.9479 0.8522177 6.987709 
1 1 1   10   17   24 o   27.132   1.8970   7.3869   0.7401   7.1891   1.7230   7.5357   1.2972   26.813   3.0407   27.451   2.2690 -0.6387024 3.793936 
1 1 1   10   17   25 o   38.862   1.3839   15.089   0.7789   15.586   1.6141   14.626   1.5052   39.480   1.9939   38.244   1.9197 1.235836 2.767787 
1 1 1   10   17   26 o   18.749   2.4069   3.5157   0.6946   3.5253   1.3368   3.5055   1.4458   18.776   3.2745   18.723   3.5284 0.5281448E-01 4.813734 
1 1 1   10   17   27 f   15.536   3.2920   2.4105   0.8307   2.5746   1.7230   2.2577   1.6042   16.046   4.6851   15.026   4.6260 1.019835 6.584095 
1 1 1   10   17   28 o   18.199   2.9158   3.2991   0.8304   3.9709   1.7824   2.7133   1.5547   19.927   4.0590   16.472   4.1870 3.455053 5.831516 
1 1 1   10   17   29 o   52.354   5.2079   27.202   3.9041   28.469   9.8529   26.370   6.4663   53.357   8.5483   51.352   5.9512 2.004906 10.41584 
1 1 1   10   18    0 o   49.074   1.4516   24.083   1.4458   24.083   1.4458   24.083   1.4458   49.074   1.4516   49.074   1.4516 -0.000000 0.000000 
1 1 1   10   18    1 o   28.210   3.8235   8.1193   1.6350   9.6647   3.1193   6.4168   3.4361   31.088   4.6666   25.331   6.0580 5.756853 7.646961 
1 1 1   10   18    2 o   34.926   3.0851   12.128   1.6096   14.259   3.4856   10.299   2.9905   37.762   4.3632   32.091   4.3628 5.670425 6.170271 
1 1 1   10   18    3 o   36.953   0.8989   13.655   0.4777   13.655   0.9407   13.655   0.9704   36.953   1.2517   36.953   1.2905 0.000000 1.797810 
1 1 1   10   18    4 o   29.655   1.4987   8.7771   0.6490   8.4269   1.2279   9.1696   1.3764   29.029   2.0430   30.281   2.1933 -1.252188 2.997436 
1 1 1   10   18    5 o   43.203   1.7804   18.470   1.0965   17.072   1.9211   20.330   2.5548   41.318   2.2628   45.088   2.7493 -3.770432 3.560733 
1 1 1   10   18    6 o   85.769   1.2768   73.391   1.5338   72.109   2.7331   75.031   3.4955   84.917   1.5943   86.620   1.9948 -1.702965 2.553602 
1 1 1   10   18    7 o   45.320   1.6049   20.617   1.0400   19.706   2.2677   21.389   1.9211   44.391   2.4846   46.248   2.0322 -1.857254 3.209896 
1 1 1   10   18    8 o   58.285   1.4310   33.918   1.1908   34.708   2.5845   33.242   2.2082   58.913   2.1541   57.656   1.8842 1.257233 2.861901 
1 1 1   10   18    9 o   27.799   1.6767   7.7379   0.6842   7.5357   1.4358   7.9219   1.3071   27.451   2.5013   28.146   2.2334 -0.6946278 3.353317 
1 1 1   10   18   10 o   27.379   2.3235   7.4120   0.9322   8.1794   2.1884   6.8426   1.6240   28.600   3.5995   26.158   2.9391 2.441336 4.646959 
1 1 1   10   18   11 o   23.698   1.9477   5.8063   0.6487   4.6739   1.5250   6.6445   1.1289   21.619   3.2783   25.777   2.1038 -4.157667 3.895318 
1 1 1   10   18   12 o   17.681   3.3961   3.2443   0.9285   2.3370   2.0003   4.0303   1.7329   15.287   5.5389   20.076   3.9311 -4.788410 6.792155 
1 1 1   10   18   13 o   45.706   1.4872   20.761   0.9621   21.954   2.2280   19.854   1.6933   46.855   2.3202   44.558   1.8612 2.296513 2.974452 
1 1 1   10   18   14 o   46.195   1.2166   21.341   0.8095   21.181   1.6339   21.498   1.6042   46.023   1.7421   46.366   1.6988 -0.3429832 2.433283 
1 1 1   10   18   15 o   23.154   3.1726   5.4601   1.0915   4.7928   2.5449   5.9612   1.9112   21.892   5.1958   24.416   3.6422 -2.523285 6.345182 
1 1 1   10   18   16 o   22.083   3.1610   4.7589   1.0602   5.9117   2.5548   3.9412   1.8121   24.314   4.7833   19.852   4.1337 4.461714 6.321959 
1 1 1   10   18   17 o   11.556   5.0237   1.2968   1.0309   2.1686   2.5449   0.7031   1.7329   14.726   6.9844   8.3849   7.2227 6.341326 10.04740 
1 1 1   10   18   18 o   5.4048   7.2114   0.4352   0.8267   1.1685   1.5646  -0.3862   1.7527   10.810   5.7223   0.0000   13.239 10.80964 14.42282 
1 1 1   10   18   19 o   12.643   4.7822   1.6185   0.9856   1.5250   2.6637   1.6735   1.5646   12.349   8.1174   12.936   5.0583 -0.5874386 9.564420 
1 1 1   10   18   20 f   36.540   2.2490   13.223   1.1671   14.151   2.8420   12.576   1.9805   37.617   3.6048   35.463   2.6903 2.154469 4.498024 
1 1 1   10   18   21 o   32.589   2.3034   10.622   0.9810   10.615   2.7826   10.625   1.5151   32.581   4.0220   32.596   2.2466 -0.1519394E-01 4.606869 
1 1 1   10   18   22 o   23.305   2.2404   5.4340   0.7763   5.4067   1.7329   5.4562   1.4061   23.252   3.4678   23.359   2.8376 -0.1062241 4.480741 
1 1 1   10   18   23 o   33.109   14.853   0.0000   0.0000  ?   ?    10.962   12.041  ?   ?    33.109   14.853      ?      ? 
1 1 1   10   19    0 o   0.0000   20.945  -1.6240   4.3868  -1.6240   4.3868  -1.6240   4.3868   0.0000   20.945   0.0000   20.945 -0.000000 0.000000 
1 1 1   10   19    1 o   14.603   5.1181   2.0444   1.2695   3.1589   3.1886   1.3071   2.1092   17.773   7.4209   11.433   7.0504 6.340278 10.23612 
1 1 1   10   19    2 o   35.113   3.9876   12.325   2.1380   13.002   4.3670   11.675   4.1887   36.058   5.6178   34.169   5.6606 1.889484 7.975106 
1 1 1   10   19    3 o   17.493   5.8065   3.1132   1.7502   3.9709   3.5253   2.2677   3.4757   19.927   7.4520   15.059   8.9067 4.868306 11.61297 
1 1 1   10   19    4 o   21.660   4.1551   4.9163   1.2175   5.3572   1.8518   4.0699   3.5550   23.146   3.7039   20.174   7.4392 2.971664 8.310225 
1 1 1   10   19    5 o   19.922   2.4789   3.9998   0.7525   4.8225   1.5250   3.1985   1.4854   21.960   3.2340   17.884   3.7579 4.075840 4.957874 
1 1 1   10   19    6 o   38.995   2.1659   14.968   1.0640   14.477   1.5943   15.953   3.1985   38.049   2.0403   39.941   3.8212 -1.891857 4.331821 
1 1 1   10   19    7 o   41.503   1.9513   17.225   1.1833   17.280   2.3568   17.171   2.3766   41.569   2.7442   41.438   2.7748 0.1312294 3.902550 
1 1 1   10   19    8 o   13.894   3.9874   2.0348   0.8582   1.5547   2.1785   2.3469   1.4160   12.469   6.8528   15.319   4.0787 -2.850826 7.974801 
1 1 1   10   19    9 f   12.806   4.8300   1.9236   0.9423   0.9209   2.4162   2.5647   1.5448   9.5965   8.6713   16.015   4.2571 -6.418275 9.659940 
1 1 1   10   19   10 o   32.481   2.1766   10.575   1.0194   10.368   2.3469   10.734   1.8022   32.199   3.4586   32.763   2.6437 -0.5640030 4.353280 
1 1 1   10   19   11 o   22.667   1.9748   5.0923   0.6570   5.5057   1.5349   4.7829   1.1487   23.464   3.0698   21.870   2.4850 1.594553 3.949575 
1 1 1   10   19   12 o   37.084   1.7495   13.187   0.8531   15.953   2.4558   11.715   1.3071   39.941   2.9643   34.227   1.8590 5.714409 3.498994 
1 1 1   10   19   13 o   0.0000   13.462  -2.9512   1.7682  -3.9412   4.1887  -2.2280   3.0598   0.0000   20.466   0.0000   17.492 0.000000 26.92315 
1 1 1   11    0    1 o   67.959   1.2489   46.185   1.7131   46.185   1.7131   46.185   1.7131   67.959   1.2489   67.959   1.2489 -0.000000 0.000000 
1 1 1   11    0    2 o   42.767   1.1425   18.290   0.9902   18.290   0.9902   18.290   0.9902   42.767   1.1425   42.767   1.1425 -0.000000 0.000000 
1 1 1   11    0    3 o   0.0000   7.9609  -1.5547   0.6338  -1.5547   0.6338  -1.5547   0.6338   0.0000   7.9609   0.0000   7.9609 -0.000000 0.000000 
1 1 1   11    0    4 o   61.027   1.7359   37.243   2.1488   37.243   2.1488   37.243   2.1488   61.027   1.7359   61.027   1.7359 -0.000000 0.000000 
1 1 1   11    0    5 o   81.890   1.1170   67.059   1.8418   67.059   1.8418   67.059   1.8418   81.890   1.1170   81.890   1.1170 -0.000000 0.000000 
1 1 1   11    0    6 o  101.628   1.6048  103.282   3.2876  103.282   3.2876  103.282   3.2876  101.628   1.6048  101.628   1.6048 -0.000000 0.000000 
1 1 1   11    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   15 o  135.499   2.1534  183.600   5.8820  183.600   5.8820  183.600   5.8820  135.499   2.1534  135.499   2.1534 -0.000000 0.000000 
1 1 1   11    0   16 o   12.228   2.5317   1.4953   0.6833   1.4953   0.6833   1.4953   0.6833   12.228   2.5317   12.228   2.5317 -0.000000 0.000000 
1 1 1   11    0   17 o  114.563   1.3534  131.247   3.1193  131.247   3.1193  131.247   3.1193  114.563   1.3534  114.563   1.3534 -0.000000 0.000000 
1 1 1   11    0   18 f  146.152   2.5324  213.605   7.4664  213.605   7.4664  213.605   7.4664  146.152   2.5324  146.152   2.5324 -0.000000 0.000000 
1 1 1   11    0   19 o   18.132   1.7953   3.2876   0.6833   3.2876   0.6833   3.2876   0.6833   18.132   1.7953   18.132   1.7953 -0.000000 0.000000 
1 1 1   11    0   20 o   20.198   1.8516   4.0798   0.7823   4.0798   0.7823   4.0798   0.7823   20.198   1.8516   20.198   1.8516 -0.000000 0.000000 
1 1 1   11    0   21 o  186.622   2.2548  348.277   8.4666  348.277   8.4666  348.277   8.4666  186.622   2.2548  186.622   2.2548 -0.000000 0.000000 
1 1 1   11    0   22 o   41.234   3.2241   17.002   2.7628   17.002   2.7628   17.002   2.7628   41.234   3.2241   41.234   3.2241 -0.000000 0.000000 
1 1 1   11    0   23 o   96.833   1.2649   93.766   2.4657   93.766   2.4657   93.766   2.4657   96.833   1.2649   96.833   1.2649 -0.000000 0.000000 
1 1 1   11    0   24 o   89.587   1.2023   80.259   2.1686   80.259   2.1686   80.259   2.1686   89.587   1.2023   89.587   1.2023 -0.000000 0.000000 
1 1 1   11    0   25 o  112.218   2.2540  125.929   5.1096  125.929   5.1096  125.929   5.1096  112.218   2.2540  112.218   2.2540 -0.000000 0.000000 
1 1 1   11    0   26 o   44.044   1.3289   19.399   1.1883   19.399   1.1883   19.399   1.1883   44.044   1.3289   44.044   1.3289 -0.000000 0.000000 
1 1 1   11    0   27 o   52.900   2.0205   27.984   2.1785   27.984   2.1785   27.984   2.1785   52.900   2.0205   52.900   2.0205 -0.000000 0.000000 
1 1 1   11    0   28 o   38.784   1.2686   15.042   1.0001   15.042   1.0001   15.042   1.0001   38.784   1.2686   38.784   1.2686 -0.000000 0.000000 
1 1 1   11    0   29 o   19.373   2.2237   3.7530   0.9110   3.7530   0.9110   3.7530   0.9110   19.373   2.2237   19.373   2.2237 -0.000000 0.000000 
1 1 1   11    0   30 o   38.745   1.5534   15.012   1.2279   15.012   1.2279   15.012   1.2279   38.745   1.5534   38.745   1.5534 -0.000000 0.000000 
1 1 1   11    0   31 o   0.0000   16.382  -6.5158   2.6836  -6.5158   2.6836  -6.5158   2.6836   0.0000   16.382   0.0000   16.382 -0.000000 0.000000 
1 1 1   11    0   32 o   46.034   6.9691   21.191   6.9020   21.191   6.9020   21.191   6.9020   46.034   6.9691   46.034   6.9691 -0.000000 0.000000 
1 1 1   11    0   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   34 o   77.068   2.2229   59.395   3.4757   59.395   3.4757   59.395   3.4757   77.068   2.2229   77.068   2.2229 -0.000000 0.000000 
1 1 1   11    0   35 o   13.126   5.7020   1.7230   1.8220   1.7230   1.8220   1.7230   1.8220   13.126   5.7020   13.126   5.7020 -0.000000 0.000000 
1 1 1   11    0   36 o   32.307   2.9742   10.437   2.0102   10.437   2.0102   10.437   2.0102   32.307   2.9742   32.307   2.9742 -0.000000 0.000000 
1 1 1   11    0   37 o  154.072   2.2713  237.380   7.0505  237.380   7.0505  237.380   7.0505  154.072   2.2713  154.072   2.2713 -0.000000 0.000000 
1 1 1   11    0   38 o  186.752   3.4934  348.763   13.170  348.763   13.170  348.763   13.170  186.752   3.4934  186.752   3.4934 -0.000000 0.000000 
1 1 1   11    0   39 o   45.569   2.7014   20.765   2.5350   20.765   2.5350   20.765   2.5350   45.569   2.7014   45.569   2.7014 -0.000000 0.000000 
1 1 1   11    0   40 o  114.567   2.1281  131.256   4.9215  131.256   4.9215  131.256   4.9215  114.567   2.1281  114.567   2.1281 -0.000000 0.000000 
1 1 1   11    0   41 o  122.572   2.1860  150.239   5.4067  150.239   5.4067  150.239   5.4067  122.572   2.1860  122.572   2.1860 -0.000000 0.000000 
1 1 1   11    0   42 o  123.116   2.2042  151.576   5.4760  151.576   5.4760  151.576   5.4760  123.116   2.2042  123.116   2.2042 -0.000000 0.000000 
1 1 1   11    0   43 o   28.111   4.3029   7.9021   2.6043   7.9021   2.6043   7.9021   2.6043   28.111   4.3029   28.111   4.3029 -0.000000 0.000000 
1 1 1   11    0   44 o   22.274   5.3396   4.9611   2.6637   4.9611   2.6637   4.9611   2.6637   22.274   5.3396   22.274   5.3396 -0.000000 0.000000 
1 1 1   11    0   45 f   16.076   7.1546   2.5845   2.8123   2.5845   2.8123   2.5845   2.8123   16.076   7.1546   16.076   7.1546 -0.000000 0.000000 
1 1 1   11    0   46 f  126.218   2.1394  159.310   5.4463  159.310   5.4463  159.310   5.4463  126.218   2.1394  126.218   2.1394 -0.000000 0.000000 
1 1 1   11    0   47 o   56.045   3.0111   31.410   3.4658   31.410   3.4658   31.410   3.4658   56.045   3.0111   56.045   3.0111 -0.000000 0.000000 
1 1 1   11    0   48 o   64.398   2.6813   41.471   3.5253   41.471   3.5253   41.471   3.5253   64.398   2.6813   64.398   2.6813 -0.000000 0.000000 
1 1 1   11    0   49 o   13.680   8.0530   1.8716   2.8519   1.8716   2.8519   1.8716   2.8519   13.680   8.0530   13.680   8.0530 -0.000000 0.000000 
1 1 1   11    0   50 o   0.0000   20.149  -1.8319   4.0600  -1.8319   4.0600  -1.8319   4.0600   0.0000   20.149   0.0000   20.149 -0.000000 0.000000 
1 1 1   11    0   51 o  107.435   2.2530  115.422   4.8918  115.422   4.8918  115.422   4.8918  107.435   2.2530  107.435   2.2530 -0.000000 0.000000 
1 1 1   11    0   52 o   46.248   3.5865   21.389   3.4460   21.389   3.4460   21.389   3.4460   46.248   3.5865   46.248   3.5865 -0.000000 0.000000 
1 1 1   11    0   53 o   46.696   3.7807   21.805   3.6738   21.805   3.6738   21.805   3.6738   46.696   3.7807   46.696   3.7807 -0.000000 0.000000 
1 1 1   11    0   54 o   25.604   6.1933   6.5554   3.5550   6.5554   3.5550   6.5554   3.5550   25.604   6.1933   25.604   6.1933 -0.000000 0.000000 
1 1 1   11    0   55 f   41.354   4.6907   17.101   4.0996   17.101   4.0996   17.101   4.0996   41.354   4.6907   41.354   4.6907 -0.000000 0.000000 
1 1 1   11    1    0 o  110.721   1.6424  122.592   3.6639  122.592   3.6639  122.592   3.6639  110.721   1.6424  110.721   1.6424 -0.000000 0.000000 
1 1 1   11    1    1 o   57.117   0.7561   32.624   0.6163   32.648   1.2180   32.599   1.2477   57.139   1.0561   57.095   1.0824 0.4334259E-01 1.512231 
1 1 1   11    1    2 o   15.813   1.3505   2.5599   0.3116   3.1688   0.6040   1.9112   0.6437   17.801   1.6227   13.824   2.1593 3.976551 2.701077 
1 1 1   11    1    3 o  200.632   1.7292  402.469   4.9352  408.078   10.021  397.027   9.7242  202.009   2.4653  199.255   2.4254 2.754074 3.458368 
1 1 1   11    1    4 o  145.311   1.4454  210.482   2.9815  196.196   5.6147  226.656   6.3573  140.070   1.9901  150.551   2.0968 -10.48093 2.890826 
1 1 1   11    1    5 f  123.084   1.0785  151.494   1.8889  150.665   3.7629  152.329   3.7926  122.746   1.5234  123.422   1.5270 -0.6758041 2.156932 
1 1 1   11    1    6 f  106.990   1.1242  113.482   1.6944  103.302   3.0499  126.206   3.8124  101.637   1.4895  112.341   1.6842 -10.70397 2.248338 
1 1 1   11    1    7 o   62.995   2.5170   42.287   1.6900   34.074   5.7335   45.719   2.3964   58.373   4.7202   67.616   1.7494 -9.243038 5.033987 
1 1 1   11    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   14 o   3.5532   6.0858  -0.2813   0.5298   0.5050   0.9209  -1.3467   1.2477   7.1065   4.8348   0.0000   11.170 7.106494 12.17151 
1 1 1   11    1   15 o  164.620   1.2870  270.995   3.0127  271.682   6.0603  270.316   5.9910  164.828   1.8282  164.413   1.8119 0.4150696 2.574010 
1 1 1   11    1   16 o  118.571   1.1088  140.567   1.8709  142.090   3.8124  139.099   3.6738  119.201   1.5886  117.940   1.5473 1.261078 2.217607 
1 1 1   11    1   17 o   67.546   0.7789   45.624   0.7500   45.521   1.4854   45.729   1.5151   67.470   1.0919   67.623   1.1111 -0.1539307 1.557832 
1 1 1   11    1   18 o   42.569   0.7314   18.122   0.4456   18.181   0.8813   18.062   0.9011   42.639   1.0212   42.499   1.0473 0.1395721 1.462754 
1 1 1   11    1   19 o   57.721   0.7304   33.317   0.6016   33.272   1.2081   33.361   1.1982   57.682   1.0379   57.759   1.0281 -0.7720184E-01 1.460861 
1 1 1   11    1   20 o   70.542   0.9207   49.896   0.9215   47.442   1.9310   52.136   1.7626   68.878   1.3877   72.205   1.2104 -3.326920 1.841452 
1 1 1   11    1   21 o   48.252   0.7431   23.288   0.5124   23.845   1.0199   22.726   1.0299   48.831   1.0334   47.672   1.0682 1.159519 1.486259 
1 1 1   11    1   22 o  123.107   1.0291  151.539   1.8020  153.101   3.6441  150.012   3.5649  123.734   1.4639  122.479   1.4468 1.254822 2.058167 
1 1 1   11    1   23 o  108.956   1.2055  118.656   1.8686  117.096   3.5946  120.344   3.8916  108.211   1.6484  109.701   1.7596 -1.490501 2.411096 
1 1 1   11    1   24 o   92.553   0.9427   85.655   1.2427   84.319   2.4657   87.012   2.5053   91.825   1.3329   93.280   1.3334 -1.455093 1.885351 
1 1 1   11    1   25 o   39.921   1.2524   15.922   0.7220   15.329   1.3962   16.557   1.4953   39.152   1.7442   40.690   1.7977 -1.537903 2.504794 
1 1 1   11    1   26 o  144.028   1.1349  207.421   2.3241  209.218   4.7135  205.673   4.5848  144.644   1.6203  143.413   1.5897 1.230682 2.269876 
1 1 1   11    1   27 o   33.710   1.0084   11.377   0.4900   10.912   1.0001   11.823   0.9605   33.034   1.4806   34.385   1.3695 -1.351276 2.016842 
1 1 1   11    1   28 o   82.636   1.4726   65.489   1.5828   57.711   2.4459   79.754   4.4858   75.968   1.5931   89.305   2.4771 -13.33718 2.945208 
1 1 1   11    1   29 o   75.862   1.0287   57.560   1.1139   56.780   2.2478   58.325   2.2082   75.353   1.4771   76.371   1.4323 -1.018150 2.057480 
1 1 1   11    1   30 o  178.591   1.4938  318.946   3.7951  320.749   7.6149  317.154   7.5654  179.095   2.1135  178.088   2.1116 1.006363 2.987554 
1 1 1   11    1   31 o   34.289   2.2909   11.394   1.1181   14.151   2.8222   9.5855   1.8518   37.617   3.5808   30.961   2.8585 6.656694 4.581826 
1 1 1   11    1   32 o  148.736   3.1302  221.344   6.6733  225.636   13.051  216.853   13.655  150.212   4.2833  147.259   4.5657 2.952698 6.260372 
1 1 1   11    1   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   34 o   75.692   1.0513   57.271   1.1354   56.434   2.2082   58.157   2.3370   75.122   1.4557   76.261   1.5171 -1.138184 2.102528 
1 1 1   11    1   35 o   14.396   2.7368   2.0805   0.6285   1.7131   1.2279   2.4657   1.2873   13.089   4.0608   15.703   3.6701 -2.613938 5.473565 
1 1 1   11    1   36 o  105.171   1.1316  110.617   1.6958  112.145   3.3866  109.085   3.3965  105.898   1.5871  104.444   1.6135 1.454697 2.263276 
1 1 1   11    1   37 o   56.005   1.4458   31.365   1.1660   31.153   2.3271   31.579   2.3370   55.815   2.0471   56.195   2.0422 -0.3801460 2.891587 
1 1 1   11    1   38 o   94.638   1.3701   89.587   1.8511   88.537   3.7728   90.597   3.6342   94.094   1.9839   95.183   1.8903 -1.088196 2.740259 
1 1 1   11    1   39 o   97.265   1.7706   89.422   2.2825  119.324   6.3771   72.753   3.5550  109.235   2.8810   85.295   2.0591 23.94016 3.541170 
1 1 1   11    1   40 o  102.355   1.5930  104.912   2.3255  100.688   4.7730  108.926   4.5353  100.343   2.3508  104.368   2.1506 -4.024605 3.186096 
1 1 1   11    1   41 o   64.903   1.5724   42.104   1.4671   43.145   3.0103   41.115   2.8618   65.685   2.2529   64.121   2.1940 1.563873 3.144705 
1 1 1   11    1   42 o   33.236   2.5480   11.046   1.2625   11.041   2.5152   11.051   2.5350   33.228   3.5907   33.243   3.6162 -0.1489639E-01 5.096072 
1 1 1   11    1   43 o   25.910   3.1653   6.7121   1.2598   6.5851   2.4855   6.8426   2.5548   25.661   4.4560   26.158   4.4969 -0.4968433 6.330688 
1 1 1   11    1   44 o   49.360   2.0787   24.375   1.4910   24.073   3.0896   24.657   2.8816   49.064   3.0535   49.656   2.8214 -0.5918198 4.157416 
1 1 1   11    1   45 o   49.909   2.0222   24.905   1.4671   25.093   3.0103   24.726   2.8618   50.093   2.9197   49.726   2.7988 0.3670540 4.044494 
1 1 1   11    1   46 o   15.870   6.0686   2.4958   1.6537   2.6439   4.1194   2.3964   2.7628   16.260   9.7462   15.480   7.2335 0.7799501 12.13724 
1 1 1   11    1   47 o   88.427   1.5523   78.132   1.9638   75.337   3.8124   81.101   4.0501   86.797   2.1691   90.056   2.2213 -3.258751 3.104646 
1 1 1   11    1   48 o   44.101   2.4988   19.466   1.6190   20.528   3.2282   18.399   3.2480   45.307   3.4325   42.894   3.6323 2.413818 4.997568 
1 1 1   11    1   49 o   27.115   3.8599   7.4659   1.6036   9.0112   3.1490   5.8622   3.2678   30.019   4.8528   24.212   6.0039 5.806612 7.719848 
1 1 1   11    1   50 o   27.571   3.7210   7.5941   1.5878   7.1000   3.0796   8.1200   3.2777   26.646   5.2597   28.496   5.2649 -1.849693 7.442014 
1 1 1   11    1   51 o   58.575   2.1895   34.311   1.8616   34.757   3.7332   33.866   3.7134   58.955   3.0854   58.195   3.1075 0.7607460 4.379083 
1 1 1   11    1   52 o  115.424   1.6738  133.227   2.7603  132.920   5.5156  133.534   5.5255  115.291   2.3677  115.557   2.3666 -0.2659454 3.347682 
1 1 1   11    1   53 o   9.2982   8.3117   0.9324   1.7375   1.3863   3.4262   0.4654   3.5253   11.774   10.163   6.8221   13.155 4.952161 16.62331 
1 1 1   11    1   54 o   52.274   2.5163   27.326   1.9235   27.232   3.8421   27.420   3.8520   52.184   3.5599   52.364   3.5573 -0.1799622 5.032636 
1 1 1   11    1   55 o   27.331   4.4046   7.4919   1.8907   8.0606   3.7134   6.9020   3.8520   28.391   5.9221   26.272   6.5217 2.119509 8.809291 
1 1 1   11    2    0 o   96.746   1.0941   93.598   2.1290   93.598   2.1290   93.598   2.1290   96.746   1.0941   96.746   1.0941 -0.000000 0.000000 
1 1 1   11    2    1 o   51.351   1.0570   23.617   0.6887   10.873   1.0398   48.621   2.0399   32.974   1.5406   69.729   1.4477 -36.75463 2.114100 
1 1 1   11    2    2 o  117.604   1.1061  138.302   1.8515  137.832   3.6639  138.782   3.7431  117.402   1.5502  117.806   1.5781 -0.4041672 2.212116 
1 1 1   11    2    3 f  125.277   1.3012  156.943   2.3219  156.923   4.5947  156.963   4.6937  125.269   1.8207  125.285   1.8594 -0.1580811E-01 2.602393 
1 1 1   11    2    4 f  163.661   1.8611  267.818   4.3415  271.207   8.7933  264.513   8.5755  164.684   2.6485  162.639   2.6153 2.045090 3.722145 
1 1 1   11    2    5 o  186.625   3.6884  348.287   13.903  348.287   13.903  ?   ?   186.625   3.6884  ?   ?       ?      ? 
1 1 1   11    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   13 o   30.960   1.0266   9.5765   0.4450   9.6449   1.0497   9.5261   0.7724   31.056   1.6463   30.864   1.2269 0.1919060 2.053165 
1 1 1   11    2   14 o  173.970   1.4867  302.874   3.6751  294.032   7.4862  311.401   7.2189  171.474   2.1692  176.465   2.0337 -4.991898 2.973420 
1 1 1   11    2   15 o  195.259   1.9763  381.944   5.4801  399.948   10.695  363.022   11.239  199.987   2.6562  190.531   2.9270 9.455643 3.952519 
1 1 1   11    2   16 o  146.604   1.4092  213.522   2.9140  232.934   6.4762  197.642   5.2978  152.622   2.1071  140.585   1.8717 12.03661 2.818372 
1 1 1   11    2   17 f  161.151   1.4732  259.696   3.3791  259.869   6.7237  259.522   6.7930  161.204   2.0721  161.097   2.0948 0.1075287 2.946489 
1 1 1   11    2   18 o  126.223   1.1150  159.309   2.0026  161.657   4.0402  157.003   3.9709  127.144   1.5790  125.301   1.5746 1.843620 2.229971 
1 1 1   11    2   19 o   54.627   0.7584   29.828   0.5914   30.925   1.2081   28.776   1.1586   55.610   1.0758   53.644   1.0692 1.966812 1.516777 
1 1 1   11    2   20 o   81.882   0.8112   67.058   0.9456   67.851   1.8716   66.247   1.9112   82.372   1.1283   81.392   1.1657 0.9795761 1.622325 
1 1 1   11    2   21 f   97.294   0.9496   94.715   1.3140   96.727   2.5746   92.617   2.6836   98.350   1.3003   96.238   1.3843 2.111900 1.899220 
1 1 1   11    2   22 o  134.082   1.1110  179.775   2.1191  181.521   4.2580  178.045   4.2184  134.730   1.5711  133.434   1.5715 1.296127 2.222097 
1 1 1   11    2   23 o   86.216   0.8429   74.334   1.0347   74.525   2.0498   74.139   2.0894   86.328   1.1792   86.104   1.2049 0.2239609 1.685863 
1 1 1   11    2   24 o   77.332   1.1585   57.826   1.2112   70.495   3.1688   49.987   1.9607   83.961   1.8663   70.702   1.3732 13.25971 2.317082 
1 1 1   11    2   25 o  117.016   1.1304  136.860   1.8757  135.663   3.5550  138.198   3.9709  116.474   1.5162  117.558   1.6769 -1.083191 2.260751 
1 1 1   11    2   26 o   40.310   1.1596   16.050   0.6647   18.379   1.5250   14.250   1.1784   42.871   1.7431   37.749   1.5298 5.121986 2.319250 
1 1 1   11    2   27 o   67.393   0.9056   45.396   0.8710   43.818   1.7032   47.046   1.7824   66.195   1.2742   68.590   1.2873 -2.395050 1.811275 
1 1 1   11    2   28 o   40.536   1.0488   16.498   0.6075   17.468   1.1586   15.428   1.2774   41.795   1.3638   39.278   1.5938 2.516125 2.097620 
1 1 1   11    2   29 o  116.392   1.0967  135.477   1.8171  132.692   3.6243  138.277   3.6441  115.192   1.5625  117.591   1.5394 -2.399208 2.193465 
1 1 1   11    2   30 o   30.178   1.6183   9.1449   0.7130   10.318   1.4259   7.9714   1.4259   32.122   2.1478   28.234   2.4214 3.888390 3.236692 
1 1 1   11    2   31 f  202.997   2.8710  412.223   8.3109  407.464   17.121  416.713   16.151  201.857   4.1973  204.135   3.9183 -2.278091 5.741981 
1 1 1   11    2   32 o  204.854   4.2093  414.027   11.687  391.699   19.240  448.569   29.767  197.914   4.8025  211.794   6.9144 -13.88048 8.418601 
1 1 1   11    2   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   34 o   51.461   1.7961   26.457   1.3380   24.706   2.5944   28.321   2.7628   49.706   2.5447   53.217   2.5353 -3.511730 3.592113 
1 1 1   11    2   35 o   36.402   1.9483   13.286   1.0373   14.705   2.0795   11.873   2.0696   38.347   2.6218   34.457   2.8826 3.889996 3.896542 
1 1 1   11    2   36 o   26.680   1.3644   7.1285   0.5313   7.3278   1.0199   6.9119   1.1091   27.070   1.8226   26.290   2.0308 0.7794209 2.728734 
1 1 1   11    2   37 o   77.872   1.0665   60.644   1.1858   59.959   2.3766   61.326   2.3667   77.433   1.5197   78.311   1.4968 -0.8774185 2.133022 
1 1 1   11    2   38 o  139.394   1.2914  194.318   2.5622  192.730   5.1493  195.889   5.0997  138.827   1.8423  139.960   1.8101 -1.133072 2.582787 
1 1 1   11    2   39 o   59.881   1.1142   35.869   0.9555   36.619   1.8914   35.104   1.9310   60.514   1.5431   59.249   1.6077 1.265060 2.228430 
1 1 1   11    2   40 o   13.952   4.6192   1.9830   1.1090   2.5350   2.2280   1.4358   2.2082   15.922   5.9027   11.983   7.1068 3.939042 9.238418 
1 1 1   11    2   41 o   51.450   1.1653   26.457   0.8608   25.885   1.6735   27.063   1.7725   50.877   1.6189   52.022   1.6766 -1.145180 2.330629 
1 1 1   11    2   42 o   49.615   1.1355   24.618   0.8095   24.914   1.6141   24.320   1.6240   49.914   1.5915   49.316   1.6199 0.5987511 2.270902 
1 1 1   11    2   43 o   26.839   3.0414   7.2129   1.2451   6.8129   2.5152   7.6050   2.4657   26.101   4.4404   27.577   4.1572 -1.475803 6.082737 
1 1 1   11    2   44 o   24.523   3.3703   6.1094   1.2576   5.1096   2.6836   6.9911   2.3667   22.605   5.3118   26.441   4.1498 -3.836170 6.740603 
1 1 1   11    2   45 o   14.188   6.5563   2.0895   1.5353   1.7824   4.3373   2.2577   2.3766   13.351   11.387   15.026   6.5017 -1.675026 13.11261 
1 1 1   11    2   46 o   57.889   1.8485   33.553   1.5432   32.480   3.1886   34.559   2.9905   56.991   2.7320   58.787   2.4908 -1.796108 3.696944 
1 1 1   11    2   47 o   20.793   4.5584   4.4185   1.5175   5.6840   3.0301   3.1490   3.0400   23.841   5.6786   17.745   7.1324 6.095778 9.116863 
1 1 1   11    2   48 o   26.881   3.4861   7.2768   1.4303   7.8526   2.6935   6.6247   3.0499   28.022   4.4522   25.739   5.3656 2.283993 6.972201 
1 1 1   11    2   49 o   34.935   3.1401   12.203   1.6454   12.239   3.4460   12.170   3.1490   34.985   4.6200   34.886   4.2539 0.9920883E-01 6.280138 
1 1 1   11    2   50 o   28.885   3.8087   8.3559   1.6982   8.9122   3.3767   7.7932   3.4163   29.853   5.2023   27.916   5.5643 1.936960 7.617434 
1 1 1   11    2   51 o   86.192   1.7559   74.271   2.1699   75.189   4.4462   73.397   4.2382   86.712   2.5270   85.672   2.4388 1.039734 3.511881 
1 1 1   11    2   52 f   49.444   2.6530   24.396   1.9219   26.380   4.0303   22.587   3.6738   51.361   3.7841   47.526   3.7195 3.835281 5.305989 
1 1 1   11    2   53 o   67.834   2.1628   46.006   2.1209   45.403   4.1689   46.630   4.3174   67.381   3.0256   68.286   3.0913 -0.9050751 4.325548 
1 1 1   11    2   54 o   0.0000   18.369  -1.3336   3.3550  -0.3862   6.2385  -2.4360   7.2585   0.0000   24.977   0.0000   26.942 0.000000 36.73823 
1 1 1   11    2   55 o   36.538   3.6981   13.333   2.0410   11.586   3.9114   15.240   4.2679   34.038   5.3286   39.038   5.1294 -5.000244 7.396265 
1 1 1   11    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   12 o   25.270   1.7860   7.5773   0.5377   11.130   0.9506   2.9509   1.2378   33.362   1.3955   17.178   3.2881 16.18388 3.572010 
1 1 1   11    3   13 o  125.553   1.2021  157.639   2.1487  158.052   4.2679  157.221   4.3274  125.719   1.6861  125.388   1.7139 0.3312531 2.404231 
1 1 1   11    3   14 o  218.985   1.7730  479.302   5.5039  474.503   10.477  484.614   11.596  217.831   2.3917  220.139   2.6182 -2.308456 3.546088 
1 1 1   11    3   15 o   54.776   0.7094   30.000   0.5544   30.222   1.1289   29.786   1.0893   54.975   1.0173   54.577   0.9890 0.3977203 1.418786 
1 1 1   11    3   16 o   60.317   0.7545   36.407   0.6483   35.490   1.3269   37.283   1.2675   59.574   1.1035   61.059   1.0293 -1.485775 1.508971 
1 1 1   11    3   17 o   54.158   0.7617   29.323   0.5890   28.598   1.1586   30.074   1.1982   53.477   1.0725   54.839   1.0818 -1.362175 1.523318 
1 1 1   11    3   18 o  114.017   1.2337  129.606   1.9963  122.582   3.7431  137.633   4.2778  110.717   1.6777  117.317   1.8092 -6.600616 2.467385 
1 1 1   11    3   19 o   75.135   1.0078   56.560   1.0727   54.909   2.2875   58.018   2.0201   74.100   1.5277   76.170   1.3147 -2.069176 2.015541 
1 1 1   11    3   20 o  179.419   1.6965  322.026   4.3178  319.600   9.0607  324.234   8.2487  178.774   2.5164  180.065   2.2761 -1.291473 3.393073 
1 1 1   11    3   21 o  124.747   1.3146  155.731   2.3265  157.765   4.4363  153.487   4.8918  125.605   1.7537  123.890   1.9588 1.714600 2.629127 
1 1 1   11    3   22 o   29.647   1.4618   8.9315   0.6152   7.7338   1.3665   9.9123   1.1190   27.810   2.3570   31.484   1.7296 -3.674145 2.923530 
1 1 1   11    3   23 o   58.972   1.0998   34.571   0.9161   36.867   2.0696   32.747   1.6438   60.718   1.6810   57.225   1.4187 3.492699 2.199638 
1 1 1   11    3   24 o  117.989   1.3175  139.212   2.2156  139.030   4.4165  139.396   4.4462  117.911   1.8582  118.066   1.8681 -0.1552658 2.634901 
1 1 1   11    3   25 o  119.899   1.3184  143.755   2.2528  145.516   4.5254  142.010   4.4858  120.630   1.8614  119.168   1.8675 1.461838 2.636712 
1 1 1   11    3   26 o   39.896   1.3554   16.099   0.7708   13.735   1.6141   18.260   1.4755   37.060   2.1172   42.732   1.6929 -5.671494 2.710779 
1 1 1   11    3   27 o   81.833   1.0180   66.975   1.1883   68.554   2.3766   65.395   2.3766   82.798   1.4229   80.867   1.4563 1.930084 2.036081 
1 1 1   11    3   28 o   73.876   1.0347   54.576   1.0917   54.394   2.1686   54.760   2.1983   73.752   1.4558   74.000   1.4707 -0.2479706 2.069434 
1 1 1   11    3   29 o   69.140   1.0718   47.784   1.0590   46.729   2.0696   48.888   2.1686   68.359   1.4974   69.920   1.5340 -1.561134 2.143637 
1 1 1   11    3   30 o  102.660   2.2641  105.407   3.3359  104.560   6.8030  106.223   6.5455  102.254   3.2741  103.065   3.1280 -0.8102493 4.528100 
1 1 1   11    3   31 o   91.599   3.1856   85.787   3.8437   91.696   6.2781   76.456   9.9123   95.758   3.2238   87.439   5.4954 8.318779 6.371244 
1 1 1   11    3   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   33 o  127.810   1.2893  163.360   2.3468  164.519   4.6739  162.191   4.7135  128.265   1.8092  127.354   1.8373 0.9103622 2.578566 
1 1 1   11    3   34 o   46.860   1.6667   21.547   1.1121   17.983   1.9409   26.330   2.6043   42.406   2.2298   51.313   2.4779 -8.907154 3.333439 
1 1 1   11    3   35 o   49.242   1.1237   24.259   0.7945   24.786   1.5646   23.716   1.6141   49.785   1.5473   48.699   1.6299 1.085918 2.247386 
1 1 1   11    3   36 o   27.422   1.5895   7.5135   0.6368   6.0900   1.2081   9.1003   1.3467   24.678   2.3371   30.167   2.1552 -5.488836 3.179081 
1 1 1   11    3   37 o   58.643   1.1353   34.423   0.9523   35.342   1.8518   33.450   1.9607   59.449   1.5375   57.836   1.6709 1.612617 2.270664 
1 1 1   11    3   38 o   62.201   1.4294   39.107   1.2444   35.401   2.7727   42.125   2.2577   59.499   2.2861   64.904   1.7166 -5.404819 2.858848 
1 1 1   11    3   39 o   43.162   1.8218   18.649   1.1436   19.587   2.2677   17.696   2.3073   44.257   2.4918   42.066   2.6584 2.191017 3.643631 
1 1 1   11    3   40 o   36.882   1.4179   13.563   0.7571   12.764   1.4259   14.467   1.6141   35.727   1.9428   38.036   2.0657 -2.309032 2.835762 
1 1 1   11    3   41 o   42.814   1.2135   18.365   0.7468   19.131   1.4458   17.547   1.5448   43.740   1.6226   41.889   1.8050 1.850296 2.427095 
1 1 1   11    3   42 o   65.069   1.2213   42.325   1.1380   43.026   2.3370   41.659   2.2181   65.594   1.7578   64.544   1.6960 1.050064 2.442638 
1 1 1   11    3   43 o   34.145   1.5579   11.677   0.7749   12.675   1.5547   10.685   1.5448   35.602   2.1203   32.687   2.2832 2.914623 3.115861 
1 1 1   11    3   44 o   83.061   1.2430   68.995   1.4755   70.050   2.9509   67.940   2.9509   83.696   1.7447   82.426   1.7710 1.269684 2.486055 
1 1 1   11    3   45 o   9.4614   4.0275   0.9668   0.6640   1.3170   1.2279   0.5545   1.4458   11.476   4.4767   7.4467   6.6964 4.029440 8.054978 
1 1 1   11    3   46 o   47.785   1.2452   22.951   0.8506   24.924   1.6438   20.835   1.7626   49.924   1.6200   45.645   1.8916 4.279297 2.490501 
1 1 1   11    3   47 o   6.5145   4.3376   0.4626   0.5046   0.3268   1.4557   0.5347   0.7724   5.7165   7.6343   7.3125   4.1204 -1.596061 8.675281 
1 1 1   11    3   48 o   20.955   2.4909   4.3836   0.7956   4.2778   1.4854   4.5056   1.7131   20.683   3.3237   21.226   3.7110 -0.5434475 4.981803 
1 1 1   11    3   49 o   34.215   1.4212   11.730   0.7036   12.101   1.3368   11.318   1.4854   34.786   1.8712   33.643   2.1395 1.143211 2.842316 
1 1 1   11    3   50 o   16.636   6.1132   3.0276   1.6958   1.3368   3.3965   4.7135   3.3866   11.562   10.194   21.711   6.7501 -10.14859 12.22638 
1 1 1   11    3   51 o  131.948   1.7835  174.076   3.3574  175.253   6.8822  172.955   6.5554  132.383   2.5743  131.512   2.4691 0.8705597 3.567025 
1 1 1   11    3   52 o   30.749   4.1801   9.4598   1.9899   8.6745   3.9214   10.269   4.0402   29.453   6.0381   32.045   5.7822 -2.592442 8.360227 
1 1 1   11    3   53 f   12.909   7.8219   1.7628   1.9771   2.3370   3.7134   1.1091   4.2283   15.287   9.3104   10.531   12.572 4.755908 15.64375 
1 1 1   11    3   54 o   56.586   2.3008   32.001   1.8927   30.093   3.6936   34.005   3.8817   54.857   3.2691   58.314   3.2384 -3.456226 4.601576 
1 1 1   11    3   55 o   30.408   17.118   10.020   9.8490   4.5155   19.468   15.656   19.934   21.250   27.723   39.567   20.089 -18.31759 34.23698 
1 1 1   11    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    8 o   40.125   1.3458   16.261   0.7716   18.527   1.4953   13.844   1.5943   43.043   1.7032   37.207   2.0841 5.836529 2.691544 
1 1 1   11    4    9 o  170.409   1.5048  290.385   3.6489  288.982   7.2585  291.804   7.3377  169.995   2.1217  170.823   2.1344 -0.8280640 3.009518 
1 1 1   11    4   10 o  160.370   1.5988  257.181   3.6515  258.403   7.3278  255.967   7.2783  160.749   2.2633  159.990   2.2587 0.7595062 3.197528 
1 1 1   11    4   11 o  173.879   1.5268  302.331   3.7774  303.261   7.6348  301.419   7.4763  174.144   2.1785  173.614   2.1400 0.5296478 3.053696 
1 1 1   11    4   12 o   22.514   1.5330   5.5791   0.4416   7.0604   0.7427   3.4064   1.0893   26.571   1.3626   18.457   2.7465 8.114933 3.065957 
1 1 1   11    4   13 o   30.715   1.0846   9.4225   0.4821   10.269   1.0001   8.6349   0.9308   32.045   1.5243   29.385   1.5433 2.659761 2.169153 
1 1 1   11    4   14 o  119.973   1.2361  144.064   2.1062  140.941   4.3769  146.962   4.0600  118.718   1.8293  121.228   1.6631 -2.509171 2.472297 
1 1 1   11    4   15 o   26.923   1.1992   7.2885   0.4676   6.5059   0.9605   8.0308   0.9110   25.507   1.8181   28.339   1.5642 -2.832129 2.398390 
1 1 1   11    4   16 o   15.568   1.7170   2.4319   0.4055   2.5845   0.7823   2.2677   0.8417   16.076   2.2724   15.059   2.5746 1.017745 3.434049 
1 1 1   11    4   17 o   64.858   0.8451   42.065   0.7823   42.026   1.5547   42.105   1.5745   64.827   1.1882   64.888   1.2021 -0.6107330E-01 1.690220 
1 1 1   11    4   18 o   45.145   0.8268   20.375   0.5345   20.884   1.0893   19.884   1.0497   45.699   1.1766   44.592   1.1618 1.107693 1.653574 
1 1 1   11    4   19 f   56.808   0.8786   32.280   0.7121   32.510   1.3764   32.034   1.4755   57.017   1.1945   56.599   1.2888 0.4183540 1.757211 
1 1 1   11    4   20 o   89.426   1.1760   80.296   1.4893   74.961   3.1292   85.141   2.8420   86.580   1.7886   92.272   1.5274 -5.691673 2.352019 
1 1 1   11    4   21 o  115.134   1.1986  132.562   1.9574  132.623   3.7134  132.494   4.1392  115.162   1.6011  115.106   1.7842 0.5590820E-01 2.397257 
1 1 1   11    4   22 o   70.624   0.9356   49.873   0.9430   49.463   1.8617   50.294   1.9112   70.330   1.3113   70.918   1.3349 -0.5888901 1.871199 
1 1 1   11    4   23 f  145.008   1.3862  210.274   2.8618  210.862   5.7137  209.683   5.7335  145.211   1.9542  144.805   1.9664 0.4063263 2.772304 
1 1 1   11    4   24 o  106.248   1.3766  112.170   2.0539  119.730   4.6739  106.243   3.6639  109.421   2.1153  103.074   1.7622 6.346992 2.753185 
1 1 1   11    4   25 o   90.832   1.0517   82.524   1.3616   80.526   2.7331   84.507   2.7133   89.736   1.5101   91.928   1.4641 -2.191277 2.103342 
1 1 1   11    4   26 o  135.458   1.3749  183.666   2.6465  188.363   5.1393  178.679   5.4562  137.246   1.8597  133.671   2.0256 3.574722 2.749816 
1 1 1   11    4   27 o   31.176   1.4154   9.7531   0.6412   10.823   1.2774   8.6745   1.2873   32.899   1.8873   29.453   2.1098 3.446312 2.830770 
1 1 1   11    4   28 o   80.975   1.1595   65.645   1.3389   62.831   2.7232   68.366   2.6340   79.266   1.6995   82.684   1.5778 -3.418007 2.319002 
1 1 1   11    4   29 o   0.0000   14.378 -12.0527   2.0643 -12.5661   4.2877 -11.5759   3.9808   0.0000   20.707   0.0000   19.952 0.000000 28.75501 
1 1 1   11    4   30 o  145.881   3.1163  212.813   9.1894  212.813   9.1894  ?   ?   145.881   3.1163  ?   ?       ?      ? 
1 1 1   11    4   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4   32 o   82.441   1.1129   67.977   1.3096   69.119   2.6043   66.821   2.6340   83.138   1.5518   81.744   1.5956 1.393341 2.225739 
1 1 1   11    4   33 o   69.656   1.1083   48.512   1.1039   47.799   2.1785   49.245   2.2379   69.137   1.5580   70.175   1.5768 -1.037781 2.216683 
1 1 1   11    4   34 o   53.628   1.4638   28.759   1.1312   27.598   2.2379   29.945   2.2875   52.534   2.0885   54.722   2.0516 -2.188103 2.927611 
1 1 1   11    4   35 o   87.036   1.2247   75.738   1.5222   77.140   3.0896   74.377   3.0004   87.829   1.7416   86.242   1.7223 1.587151 2.449394 
1 1 1   11    4   36 o   68.094   1.1184   46.365   1.0887   46.244   2.1290   46.492   2.2280   68.003   1.5478   68.185   1.6147 -0.1817780 2.236706 
1 1 1   11    4   37 o   68.819   1.1265   47.352   1.1089   48.591   2.2478   46.145   2.1884   69.707   1.5941   67.930   1.5921 1.777054 2.253021 
1 1 1   11    4   38 o   39.411   1.3442   15.512   0.7663   14.784   1.4755   16.299   1.5943   38.450   1.8730   40.372   1.9284 -1.922119 2.688317 
1 1 1   11    4   39 o   84.384   1.2014   71.181   1.4475   72.644   2.9608   69.782   2.8321   85.231   1.7196   83.536   1.6783 1.695702 2.402826 
1 1 1   11    4   40 o   52.870   1.1028   27.947   0.8365   27.519   1.6438   28.390   1.7032   52.458   1.5440   53.282   1.5750 -0.8241043 2.205611 
1 1 1   11    4   41 o   35.497   1.5371   12.592   0.7924   12.437   1.5052   12.764   1.6735   35.267   2.0730   35.727   2.2700 -0.4602928 3.074124 
1 1 1   11    4   42 f   40.765   1.3051   16.534   0.7641   15.408   1.4061   17.874   1.6735   39.253   1.7520   42.277   1.9349 -3.024258 2.610262 
1 1 1   11    4   43 o   43.084   1.4416   18.572   0.8986   19.131   1.7824   18.003   1.8121   43.740   1.9922   42.429   2.0843 1.310070 2.883233 
1 1 1   11    4   44 o   63.097   1.2352   39.805   1.1141   39.639   2.1290   39.986   2.3370   62.960   1.6687   63.234   1.8216 -0.2746468 2.470373 
1 1 1   11    4   45 o   24.534   2.0558   6.1070   0.7362   6.7534   1.3467   5.3275   1.6240   25.987   2.4734   23.081   3.2843 2.906017 4.111503 
1 1 1   11    4   46 o   57.111   1.3138   32.638   1.0752   33.114   2.0696   32.123   2.2379   57.544   1.7710   56.678   1.9410 0.8669434 2.627569 
1 1 1   11    4   47 o   60.493   1.2523   36.598   1.0865   36.362   2.2082   36.827   2.1389   60.301   1.8040   60.685   1.7374 -0.3846817 2.504641 
1 1 1   11    4   48 o   46.311   1.5641   21.463   1.0451   21.765   2.0003   21.132   2.1884   46.653   2.0967   45.969   2.3217 0.6842346 3.128293 
1 1 1   11    4   49 o   27.809   2.0768   7.7246   0.8553   7.5951   1.6042   7.8724   1.8319   27.559   2.7711   28.058   3.0940 -0.4985294 4.153541 
1 1 1   11    4   50 o   72.925   1.2709   53.162   1.3265   51.384   2.6043   55.008   2.7034   71.682   1.7941   74.167   1.8006 -2.484940 2.541870 
1 1 1   11    4   51 o   43.083   1.6057   18.606   0.9966   19.221   1.8815   17.913   2.1191   43.841   2.0957   42.324   2.4335 1.516983 3.211482 
1 1 1   11    4   52 o   79.406   1.9223   63.015   2.1944   60.840   4.2778   65.306   4.5056   78.000   2.6956   80.812   2.7412 -2.812103 3.844543 
1 1 1   11    4   53 o   26.319   2.1663   6.9311   0.8155   6.9515   1.3863   6.9020   1.9805   26.366   2.5096   26.272   3.5318 0.9406281E-01 4.332674 
1 1 1   11    4   54 o   50.937   1.4154   25.810   1.0303   24.251   1.8815   27.697   2.2776   49.245   1.8746   52.628   2.1211 -3.382671 2.830751 
1 1 1   11    5    0 o   74.154   1.5986   54.988   2.3964   54.988   2.3964   54.988   2.3964   74.154   1.5986   74.154   1.5986 -0.000000 0.000000 
1 1 1   11    5    1 o   86.487   1.1175   75.114   1.3685   79.833   2.6142   69.931   2.8717   89.349   1.4511   83.625   1.6997 5.724792 2.234936 
1 1 1   11    5    2 o  151.363   1.5797  229.104   3.4062  229.577   6.8624  228.637   6.7633  151.518   2.2479  151.207   2.2201 0.3107605 3.159421 
1 1 1   11    5    3 o   29.068   1.7387   8.4340   0.7438   7.8229   1.4259   9.1003   1.5547   27.969   2.4425   30.167   2.4753 -2.197273 3.477435 
1 1 1   11    5    4 o   71.458   1.1649   51.051   1.1905   52.483   2.4162   49.661   2.3469   72.445   1.6488   70.470   1.6459 1.974731 2.329752 
1 1 1   11    5    5 o   94.982   1.0878   90.208   1.4726   90.736   2.9905   89.696   2.9014   95.255   1.5570   94.708   1.5196 0.5473404 2.175639 
1 1 1   11    5    6 o  138.205   1.6156  191.009   3.1834  191.166   6.3177  190.849   6.4168  138.263   2.2661  138.148   2.3032 0.1146393 3.231113 
1 1 1   11    5    7 o   23.406   1.7660   5.6360   0.5943   6.8525   1.1190   4.2580   1.2675   26.177   2.0565   20.635   2.8715 5.542206 3.531939 
1 1 1   11    5    8 o  105.493   0.9989  111.288   1.5002  111.957   3.0004  110.620   3.0004  105.810   1.4085  105.176   1.4168 0.6336136 1.997806 
1 1 1   11    5    9 o   84.420   0.8912   71.264   1.0719   71.773   2.1587   70.763   2.1290   84.719   1.2646   84.120   1.2561 0.5982285 1.782410 
1 1 1   11    5   10 f   79.306   0.9288   62.876   1.0478   62.435   2.0102   63.356   2.1884   79.016   1.2619   79.596   1.3630 -0.5806122 1.857517 
1 1 1   11    5   11 o   72.116   0.9794   52.042   1.0075   49.997   2.0300   54.057   2.0003   70.709   1.4212   73.524   1.3479 -2.814896 1.958751 
1 1 1   11    5   12 o  157.521   1.5966  248.131   3.5822  248.630   7.1396  247.629   7.1891  157.680   2.2479  157.363   2.2679 0.3174591 3.193227 
1 1 1   11    5   13 o   96.922   1.0094   93.939   1.3938   93.994   2.7925   93.885   2.7826   96.950   1.4296   96.894   1.4254 0.5619812E-01 2.018806 
1 1 1   11    5   14 o  113.302   1.7154  128.347   2.7222  128.612   6.1692  128.137   4.8720  113.407   2.6881  113.198   2.1319 0.2097626 3.430851 
1 1 1   11    5   15 o   70.453   1.0824   49.589   1.0855   50.512   2.3073   48.769   2.0498   71.072   1.6051   69.835   1.4525 1.236862 2.164710 
1 1 1   11    5   16 o   32.304   1.3730   10.429   0.6457   10.150   1.2576   10.724   1.3269   31.859   1.9161   32.748   1.9669 -0.8889732 2.745915 
1 1 1   11    5   17 o  124.754   1.6769  155.835   2.9380  157.567   5.3374  153.715   6.5356  125.526   2.1083  123.982   2.6083 1.543854 3.353809 
1 1 1   11    5   18 o   98.437   0.9120   96.915   1.2769   97.697   2.5053   96.103   2.6043   98.842   1.2593   98.032   1.3194 0.8097992 1.823938 
1 1 1   11    5   19 o   68.594   0.7446   47.050   0.7278   46.878   1.4458   47.225   1.4656   68.467   1.0478   68.720   1.0582 -0.2526321 1.489151 
1 1 1   11    5   20 o   41.106   0.9104   17.027   0.5294   21.201   1.0893   13.081   1.0299   46.045   1.1680   36.168   1.3967 9.876827 1.820759 
1 1 1   11    5   21 o  117.163   1.0232  137.277   1.7056  136.653   3.4361  137.891   3.3866  116.899   1.4606  117.427   1.4333 -0.5282440 2.046349 
1 1 1   11    5   22 o   50.938   1.0319   26.044   0.7483   24.449   1.5745   27.489   1.4259   49.446   1.5673   52.430   1.3427 -2.984062 2.063766 
1 1 1   11    5   23 o  106.460   1.0856  113.331   1.6462  112.462   3.2678  114.214   3.3173  106.048   1.5297  106.871   1.5409 -0.8231964 2.171247 
1 1 1   11    5   24 o  134.216   1.3919  180.141   2.6612  180.501   5.2978  179.778   5.3473  134.351   1.9574  134.081   1.9794 0.2693024 2.783786 
1 1 1   11    5   25 o  181.637   1.6366  329.882   4.2297  327.007   8.3279  332.849   8.5953  180.833   2.2882  182.442   2.3406 -1.608261 3.273256 
1 1 1   11    5   26 o  122.777   1.3266  150.780   2.3182  152.180   4.5254  149.309   4.7532  123.361   1.8208  122.192   1.9297 1.169479 2.653113 
1 1 1   11    5   27 o   48.520   1.4372   23.569   1.0051   21.746   2.0003   25.410   2.0201   46.632   2.0976   50.408   1.9654 -3.775642 2.874491 
1 1 1   11    5   28 o   98.128   4.5902   96.291   9.2191   96.291   9.2191  ?   ?    98.128   4.5902  ?   ?       ?      ? 
1 1 1   11    5   29 o  116.895   3.0315  136.643   7.1792  136.643   7.1792  ?   ?   116.895   3.0315  ?   ?       ?      ? 
1 1 1   11    5   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5   31 o   62.688   1.1418   39.302   1.0243   39.461   2.0003   39.134   2.0993   62.818   1.5724   62.557   1.6560 0.2606430 2.283612 
1 1 1   11    5   32 o   51.615   1.1585   26.634   0.8585   26.321   1.6735   26.964   1.7626   51.304   1.6059   51.927   1.6703 -0.6235123 2.317072 
1 1 1   11    5   33 o   50.586   1.3542   26.058   0.9419   22.855   2.1884   28.479   1.6537   47.807   2.2365   53.366   1.5275 -5.559376 2.708392 
1 1 1   11    5   34 o   50.041   1.1866   24.949   0.8509   22.350   1.6042   27.885   1.8121   47.276   1.6672   52.806   1.6888 -5.530914 2.373148 
1 1 1   11    5   35 o   95.578   1.2846   91.396   1.7464   92.241   3.3371   90.468   3.6639   96.042   1.7219   95.115   1.9069 0.9272614 2.569283 
1 1 1   11    5   36 o   42.409   1.3689   17.986   0.8390   19.122   1.7032   16.884   1.6537   43.728   1.9060   41.090   1.9653 2.638531 2.737725 
1 1 1   11    5   37 o  116.864   1.2756  136.518   2.1218  138.445   4.3868  134.712   4.1095  117.663   1.8496  116.066   1.7570 1.597237 2.551106 
1 1 1   11    5   38 o  125.027   1.3189  156.303   2.3489  157.527   4.7631  155.111   4.6343  125.510   1.8834  124.544   1.8468 0.9662704 2.637762 
1 1 1   11    5   39 o   67.648   1.5016   45.844   1.4543   43.818   3.0004   47.749   2.8222   66.195   2.2288   69.101   2.0128 -2.905663 3.003142 
1 1 1   11    5   40 o   41.295   1.5084   17.083   0.8989   17.577   1.7131   16.537   1.8914   41.925   1.9956   40.666   2.2626 1.258926 3.016876 
1 1 1   11    5   41 o   52.092   1.7327   28.209   1.1867   22.845   2.9608   31.797   1.9805   47.796   3.0030   56.388   1.7296 -8.592209 3.465460 
1 1 1   11    5   42 o   63.340   1.2348   40.100   1.1208   38.897   2.1884   41.362   2.2974   62.367   1.7305   64.314   1.7619 -1.946388 2.469594 
1 1 1   11    5   43 o   57.561   1.2234   33.145   1.0092   33.520   1.9607   32.747   2.0795   57.896   1.6692   57.225   1.7890 0.6709328 2.446777 
1 1 1   11    5   44 o   32.401   1.7134   10.464   0.8118   9.2786   1.5349   11.794   1.7230   30.461   2.4231   34.342   2.4231 -3.881332 3.426769 
1 1 1   11    5   45 o   23.629   2.2620   5.5740   0.8046   5.3869   1.5250   5.7830   1.7032   23.210   3.0807   24.048   3.3131 -0.8381653 4.524093 
1 1 1   11    5   46 o  103.907   1.2912  107.959   1.9127  107.649   3.7431  108.283   3.9114  103.754   1.7884  104.059   1.8628 -0.3049698 2.582316 
1 1 1   11    5   47 o   58.990   1.4342   34.825   1.2144   35.540   2.3568   34.064   2.5053   59.615   1.9449   58.365   2.1082 1.250603 2.868305 
1 1 1   11    5   48 o   31.393   1.6471   9.8793   0.7515   10.170   1.4061   9.5459   1.6141   31.890   2.1333   30.896   2.5101 0.9936066 3.294206 
1 1 1   11    5   49 o   30.119   2.0567   9.0900   0.9147   9.4568   1.7626   8.6943   1.9013   30.752   2.7435   29.486   3.0647 1.265787 4.113314 
1 1 1   11    5   50 o   79.655   1.3550   63.450   1.5448   63.425   3.0995   63.474   3.0796   79.640   1.9227   79.671   1.9098 -0.3107452E-01 2.710039 
1 1 1   11    5   51 o   49.794   1.3150   24.767   0.9332   24.479   1.7131   25.112   2.0498   49.476   1.7020   50.112   2.0051 -0.6363754 2.630044 
1 1 1   11    5   52 o   59.047   1.3886   34.848   1.1763   34.441   2.2577   35.292   2.4558   58.686   1.8930   59.407   2.0322 -0.7211304 2.777284 
1 1 1   11    5   53 o   48.966   1.6646   24.041   1.1732   25.063   2.2379   22.914   2.4657   50.063   2.1873   47.869   2.5097 2.194206 3.329117 
1 1 1   11    6    0 o   39.680   2.7263   15.745   2.2379   15.745   2.2379   15.745   2.2379   39.680   2.7263   39.680   2.7263 -0.000000 0.000000 
1 1 1   11    6    1 o  122.073   1.4957  148.997   2.6032  147.883   5.0997  150.160   5.3176  121.607   2.0790  122.540   2.1509 -0.9328613 2.991425 
1 1 1   11    6    2 o   44.937   1.3646   20.217   0.8836   18.201   1.7428   22.290   1.7923   42.662   1.9959   47.213   1.8615 -4.550434 2.729218 
1 1 1   11    6    3 o  177.286   2.1182  313.082   5.1151  307.420   8.6547  321.264   12.507  175.334   2.4509  179.238   3.4555 -3.904297 4.236493 
1 1 1   11    6    4 o  190.512   2.0314  363.377   5.4868  370.706   10.447  355.269   11.556  192.537   2.6941  188.486   3.0410 4.051697 4.062753 
1 1 1   11    6    5 o  146.891   1.7023  215.788   3.5647  213.654   7.1792  217.893   7.0802  146.169   2.4355  147.612   2.3791 -1.442642 3.404665 
1 1 1   11    6    6 o   73.381   1.2140   53.920   1.2720   56.226   2.4954   51.522   2.5944   74.984   1.6459   71.779   1.7850 3.204926 2.428033 
1 1 1   11    6    7 o   99.458   1.9111   99.833   2.5790  103.837   4.3868   94.122   6.2583  101.900   2.1302   97.017   3.1735 4.883575 3.822145 
1 1 1   11    6    8 o   90.930   1.0465   82.593   1.3552   88.448   2.8024   77.110   2.6241   94.047   1.4783   87.812   1.4817 6.234627 2.092995 
1 1 1   11    6    9 o  174.209   1.3730  303.462   3.4010  300.795   6.7237  306.192   6.8822  173.435   1.9277  174.984   1.9556 -1.548950 2.745969 
1 1 1   11    6   10 o  122.109   1.0938  149.091   1.8944  148.813   3.6144  149.398   3.9808  121.989   1.4725  122.228   1.6177 -0.2392273 2.187551 
1 1 1   11    6   11 o  192.910   1.6819  372.086   4.6162  378.232   9.3578  366.102   9.1102  194.482   2.3911  191.338   2.3660 3.144058 3.363862 
1 1 1   11    6   12 f   96.591   1.2626   93.414   1.7377   88.230   3.5055   98.509   3.4460   93.931   1.8478   99.252   1.7211 -5.320709 2.525170 
1 1 1   11    6   13 o   56.196   1.1219   31.512   0.8986   30.559   1.6735   32.619   1.9409   55.280   1.4935   57.113   1.6746 -1.832592 2.243842 
1 1 1   11    6   14 o   47.587   1.4314   22.561   0.9659   21.904   1.7230   23.399   2.1983   46.802   1.8059   48.373   2.2213 -1.571075 2.862763 
1 1 1   11    6   15 o   42.714   1.3828   18.771   0.8142   15.052   1.8319   21.746   1.4656   38.796   2.2932   46.632   1.5458 -7.835800 2.765533 
1 1 1   11    6   16 o   49.067   1.1170   24.025   0.7835   24.914   1.6834   23.251   1.4656   49.914   1.6587   48.219   1.4965 1.695244 2.234010 
1 1 1   11    6   17 o   81.532   1.4765   66.446   1.7219   61.068   3.3569   72.109   3.5352   78.146   2.1191   84.917   2.0566 -6.771095 2.953026 
1 1 1   11    6   18 o  175.917   2.2019  310.225   5.4687  300.191   11.804  318.887   10.190  173.260   3.3735  178.574   2.8306 -5.313797 4.403725 
1 1 1   11    6   19 f   85.307   0.9605   73.114   1.1599   66.574   2.3964   79.249   2.2478   81.593   1.4555   89.022   1.2537 -7.429062 1.921012 
1 1 1   11    6   20 o   53.924   0.7495   29.087   0.5768   27.747   1.1487   30.440   1.1586   52.675   1.0793   55.172   1.0402 -2.497463 1.498931 
1 1 1   11    6   21 o  192.653   1.5298  371.150   4.1912  375.351   8.4071  366.973   8.3576  193.740   2.1577  191.565   2.1691 2.174240 3.059526 
1 1 1   11    6   22 o   63.551   1.0848   40.397   0.9849   36.787   1.9310   44.155   2.0102   60.653   1.5715   66.449   1.4957 -5.796452 2.169507 
1 1 1   11    6   23 o   74.957   1.1308   56.062   1.2036   58.038   2.6043   54.364   2.2379   76.183   1.6905   73.732   1.5023 2.450584 2.261587 
1 1 1   11    6   24 o  181.313   1.6262  328.742   4.1961  331.562   8.4170  325.938   8.3675  182.089   2.2968  180.537   2.3027 1.551071 3.252323 
1 1 1   11    6   25 f   90.125   1.0738   81.582   1.3669   86.200   2.5845   76.397   2.9014   92.844   1.3816   87.405   1.6443 5.438782 2.147652 
1 1 1   11    6   26 o   44.291   7.2248   19.617   6.9218   19.617   6.9218  ?   ?    44.291   7.2248  ?   ?       ?      ? 
1 1 1   11    6   27 f  135.285   3.1502  179.370   5.5985  168.569   8.8329  198.068   15.289  129.834   3.3582  140.737   5.3309 -10.90260 6.300498 
1 1 1   11    6   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6   29 f   69.747   1.0799   48.637   1.0766   47.839   2.1191   49.463   2.1884   69.165   1.5153   70.330   1.5390 -1.164200 2.159795 
1 1 1   11    6   30 o   91.488   1.0986   83.697   1.4332   83.428   2.8321   83.972   2.9014   91.339   1.5374   91.636   1.5697 -0.2976532 2.197131 
1 1 1   11    6   31 o   94.729   1.3121   89.734   1.7750   89.468   3.5352   90.003   3.5649   94.588   1.8506   94.870   1.8606 -0.2822418 2.624218 
1 1 1   11    6   32 o   54.486   1.0806   29.690   0.8440   29.529   1.7131   29.846   1.6636   54.341   1.5541   54.631   1.5019 -0.2907867 2.161220 
1 1 1   11    6   33 o  124.914   1.4525  156.004   2.5865  152.715   5.0997  159.389   5.2483  123.578   2.0464  126.249   2.0617 -2.671539 2.904904 
1 1 1   11    6   34 o   70.336   1.1879   49.466   1.1955   49.027   2.3568   49.918   2.4261   70.019   1.6632   70.653   1.6965 -0.6335449 2.375811 
1 1 1   11    6   35 o   4.3660   4.6589   0.1670   0.3853  -0.0792   0.5446   0.7625   1.3170   0.0000   7.3799   8.7320   5.6884 -8.732039 9.317816 
1 1 1   11    6   36 o   43.071   1.4342   18.558   0.8934   18.834   1.7527   18.270   1.8220   43.399   1.9744   42.743   2.0807 0.6552391 2.868411 
1 1 1   11    6   37 o   64.134   1.2442   41.134   1.1437   42.303   2.2974   39.976   2.2776   65.041   1.7427   63.227   1.7762 1.814228 2.488348 
1 1 1   11    6   38 o   77.247   1.1175   59.688   1.2328   61.246   2.4558   58.117   2.4756   78.260   1.5536   76.235   1.6067 2.025414 2.234998 
1 1 1   11    6   39 o   33.576   1.7729   11.230   0.8702   10.239   1.6339   12.358   1.8617   31.999   2.4586   35.154   2.5550 -3.155659 3.545813 
1 1 1   11    6   40 o   38.025   1.3662   14.471   0.7523   14.893   1.4755   14.032   1.5349   38.592   1.8665   37.459   1.9956 1.132809 2.732424 
1 1 1   11    6   41 o   74.619   1.3951   56.097   1.4575   52.215   3.2480   59.256   2.6439   72.260   2.2135   76.978   1.6986 -4.717705 2.790146 
1 1 1   11    6   42 o   68.868   1.2247   47.484   1.2041   48.759   2.3271   46.116   2.4954   69.828   1.6469   67.908   1.8131 1.919563 2.449407 
1 1 1   11    6   43 o   40.872   1.5324   16.705   0.9070   16.695   1.7428   16.715   1.8914   40.860   2.0797   40.884   2.2511 -0.2422714E-01 3.064758 
1 1 1   11    6   44 o   46.574   1.2681   21.773   0.8438   22.845   1.5943   20.567   1.7923   47.796   1.6397   45.351   1.9348 2.445107 2.536125 
1 1 1   11    6   45 o   50.263   1.8093   24.659   1.2643   28.965   3.1787   21.815   2.0993   53.819   2.8763   46.707   2.1957 7.112179 3.618585 
1 1 1   11    6   46 o   25.960   1.8077   6.7909   0.6721   7.0802   1.1784   6.4069   1.5646   26.609   2.1291   25.312   2.9220 1.296913 3.615380 
1 1 1   11    6   47 o   59.478   1.4363   35.383   1.2266   35.579   2.3766   35.173   2.5350   59.648   1.9600   59.307   2.1000 0.3413010 2.872538 
1 1 1   11    6   48 o  101.053   1.3624  102.090   1.9648  103.797   4.0105  100.450   3.8520  101.881   1.9496  100.225   1.9036 1.656067 2.724808 
1 1 1   11    6   49 o   67.665   1.3732   45.865   1.3270   47.343   2.5449   44.254   2.7727   68.807   1.8251   66.524   2.0523 2.282974 2.746469 
1 1 1   11    6   50 o   60.795   1.4939   36.978   1.2939   37.174   2.3964   36.748   2.8123   60.970   1.9345   60.620   2.2768 0.3501930 2.987703 
1 1 1   11    6   51 o   37.403   1.8582   13.904   1.0063   13.022   1.8220   14.992   2.2478   36.086   2.4420   38.720   2.8014 -2.634274 3.716312 
1 1 1   11    6   52 o   40.439   1.5095   16.335   0.8690   16.190   1.5547   16.517   1.9706   40.237   1.8876   40.641   2.3561 -0.4040375 3.018952 
1 1 1   11    7    0 o   15.124   5.6541   2.2875   2.0300   2.2875   2.0300   2.2875   2.0300   15.124   5.6541   15.124   5.6541 -0.000000 0.000000 
1 1 1   11    7    1 o   65.721   1.7361   43.190   1.6437   42.709   3.2579   43.680   3.3173   65.352   2.4468   66.090   2.4637 -0.7383041 3.472276 
1 1 1   11    7    2 o   37.793   2.0404   14.041   1.0694   15.527   2.7430   13.091   1.7527   39.404   3.3391   36.181   2.3461 3.222820 4.080862 
1 1 1   11    7    3 o   80.505   2.2950   64.716   2.6620   68.485   5.5453   61.236   5.1195   82.756   3.2852   78.254   3.2055 4.501945 4.589957 
1 1 1   11    7    4 o  121.428   2.2125  148.699   3.7126  155.894   6.5356  139.238   8.5953  124.857   2.5904  117.999   3.5876 6.858315 4.424990 
1 1 1   11    7    5 o  158.355   2.0688  249.452   4.5549  241.114   7.9615  260.602   10.645  155.278   2.5428  161.432   3.2641 -6.153259 4.137653 
1 1 1   11    7    6 o   89.288   1.2525   79.736   1.5967   82.586   3.2084   76.912   3.1787   90.877   1.7484   87.699   1.7939 3.177399 2.505005 
1 1 1   11    7    7 o   47.500   0.8445   22.564   0.5742   22.637   1.1289   22.488   1.1685   47.578   1.1719   47.422   1.2164 0.1563530 1.689083 
1 1 1   11    7    8 o   77.752   0.7713   60.454   0.8541   60.454   1.7131   60.454   1.7032   77.752   1.0940   77.752   1.0877 0.000000 1.542651 
1 1 1   11    7    9 o  123.650   1.3960  152.878   2.4605  155.339   4.9710  150.467   4.8720  124.635   1.9785  122.665   1.9701 1.970062 2.792081 
1 1 1   11    7   10 o   84.050   1.3041   70.279   1.5364   73.793   3.5253   67.564   2.7232   85.903   2.0280   82.197   1.6401 3.705299 2.608172 
1 1 1   11    7   11 o  100.796   1.4294  101.469   2.0355  103.094   4.4759  100.113   3.7332  101.535   2.1807  100.057   1.8485 1.478539 2.858715 
1 1 1   11    7   12 o   75.942   1.5550   56.751   1.5171   61.098   4.2580   54.344   2.3568   78.165   2.6779   73.719   1.5815 4.446457 3.110021 
1 1 1   11    7   13 o   26.748   1.6086   7.2096   0.6274   6.4267   1.3170   7.9219   1.1982   25.351   2.4766   28.146   2.0536 -2.795053 3.217287 
1 1 1   11    7   14 f   38.411   1.2008   14.743   0.6633   14.943   1.4160   14.566   1.2477   38.656   1.7902   38.166   1.6010 0.4898224 2.401631 
1 1 1   11    7   15 o  112.924   1.5324  127.520   2.4706  129.256   4.9512  125.790   4.9314  113.691   2.1570  112.156   2.1773 1.534599 3.064873 
1 1 1   11    7   16 o   74.082   1.1552   54.905   1.2228   56.206   2.4162   53.572   2.4756   74.971   1.5945   73.193   1.6720 1.777786 2.310426 
1 1 1   11    7   17 o  143.606   1.7452  206.219   3.5745  207.247   7.2090  205.208   7.0901  143.961   2.4824  143.251   2.4537 0.7102356 3.490406 
1 1 1   11    7   18 o   68.435   1.2450   46.834   1.2205   46.918   2.4360   46.749   2.4459   68.496   1.7557   68.373   1.7658 0.1229858 2.490098 
1 1 1   11    7   19 o   90.955   0.8375   82.721   1.0842   84.269   2.1884   81.200   2.1488   91.798   1.1843   90.111   1.1845 1.687515 1.675046 
1 1 1   11    7   20 o  109.537   1.2533  119.584   1.9513  131.108   4.1491  109.352   3.6837  114.502   1.7977  104.572   1.7467 9.930695 2.506547 
1 1 1   11    7   21 o   77.044   1.0697   59.879   1.1504   63.979   2.0993   54.909   2.5449   79.987   1.3017   74.100   1.6978 5.886650 2.139339 
1 1 1   11    7   22 o   95.355   0.9769   90.929   1.3269   89.963   2.6538   91.894   2.6538   94.849   1.3888   95.862   1.3744 -1.012512 1.953884 
1 1 1   11    7   23 o   79.345   1.7315   62.690   1.7643   63.930   4.8819   61.989   2.7628   79.956   2.9967   78.733   1.7354 1.223068 3.462911 
1 1 1   11    7   24 o   53.791   2.9475   28.935   3.2579   28.935   3.2579  ?   ?    53.791   2.9475  ?   ?       ?      ? 
1 1 1   11    7   25 o   93.286   5.2752   87.022   10.120   87.022   10.120  ?   ?    93.286   5.2752  ?   ?       ?      ? 
1 1 1   11    7   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7   27 o  116.012   1.0778  134.583   1.7798  135.207   3.5946  133.970   3.5253  116.279   1.5355  115.745   1.5130 0.5334778 2.155670 
1 1 1   11    7   28 o   19.071   2.4365   3.7061   0.7022   4.4561   1.3566   2.9014   1.4557   21.109   3.0001   17.034   3.8401 4.075924 4.873072 
1 1 1   11    7   29 o  102.576   1.0102  105.222   1.4753  105.659   2.9212  104.777   2.9806  102.790   1.4113  102.361   1.4457 0.4295959 2.020349 
1 1 1   11    7   30 o   67.654   0.8870   45.755   0.8561   44.937   1.6735   46.611   1.7527   67.035   1.2368   68.272   1.2718 -1.236824 1.774027 
1 1 1   11    7   31 o   54.029   1.0577   28.599   0.7897   25.568   1.3269   33.054   1.9508   50.565   1.2955   57.493   1.6722 -6.927986 2.115336 
1 1 1   11    7   32 o   69.817   1.1034   48.733   1.1014   47.680   2.1686   49.819   2.2379   69.051   1.5529   70.583   1.5679 -1.531807 2.206747 
1 1 1   11    7   33 o   67.242   1.1066   45.214   1.0645   45.323   2.1389   45.105   2.1191   67.323   1.5702   67.161   1.5595 0.1619949 2.213107 
1 1 1   11    7   34 o   46.904   1.1352   21.770   0.7582   19.032   1.3665   25.182   1.7032   43.626   1.5390   50.181   1.6693 -6.555321 2.270498 
1 1 1   11    7   35 o   34.824   1.6575   12.096   0.8416   11.348   1.5943   12.933   1.7824   33.687   2.2886   35.962   2.3983 -2.274818 3.315005 
1 1 1   11    7   36 o   60.376   1.3779   36.420   1.1946   34.847   2.3172   38.095   2.4657   59.031   1.9311   61.721   1.9661 -2.689808 2.755867 
1 1 1   11    7   37 o   18.121   2.3838   3.2495   0.6578   2.9509   1.1685   3.6342   1.5052   17.178   3.1181   19.064   3.6066 -1.885300 4.767592 
1 1 1   11    7   38 o   35.291   1.5417   12.331   0.7852   10.893   1.4160   14.121   1.7626   33.004   2.0797   37.578   2.2764 -4.573689 3.083362 
1 1 1   11    7   39 o   20.582   2.6679   4.2364   0.8382   3.2084   1.5745   5.4067   1.7923   17.912   3.9578   23.252   3.5787 -5.340389 5.335854 
1 1 1   11    7   40 o   96.034   1.3163   92.223   1.8039   92.082   3.5352   92.370   3.6837   95.960   1.8247   96.109   1.8977 -0.1495056 2.632594 
1 1 1   11    7   41 o   20.361   2.5501   4.1337   0.7962   3.9114   1.4953   4.3868   1.7032   19.777   3.4750   20.945   3.7333 -1.167219 5.100261 
1 1 1   11    7   42 o   74.763   1.2702   55.890   1.3590   54.889   2.6935   56.909   2.7430   74.087   1.7960   75.438   1.7966 -1.351006 2.540367 
1 1 1   11    7   43 o   93.983   1.3169   88.332   1.7676   89.082   3.5253   87.577   3.5451   94.383   1.8494   93.583   1.8753 0.8007660 2.633821 
1 1 1   11    7   44 o   45.088   2.1825   20.641   1.3965   22.776   2.5350   18.022   3.1094   47.724   2.5859   42.453   3.5165 5.270947 4.364913 
1 1 1   11    7   45 o   73.119   1.3188   53.419   1.3799   51.493   2.6736   55.473   2.8519   71.758   1.8394   74.480   1.8905 -2.722099 2.637695 
1 1 1   11    7   46 o   37.193   1.7762   13.821   0.9552   13.695   1.7527   13.972   2.0993   37.007   2.2968   37.380   2.7099 -0.3727417 3.552305 
1 1 1   11    7   47 o   37.615   1.5424   14.140   0.8430   13.863   1.6240   14.438   1.7527   37.234   2.1204   37.997   2.2404 -0.7634392 3.084714 
1 1 1   11    7   48 f   3.8218   6.1291  -0.0361   0.6143   0.5842   1.5448  -0.4456   1.0199   7.6436   6.9476   0.0000   10.099 7.643572 12.25821 
1 1 1   11    7   49 o   51.363   1.3836   26.255   1.0180   24.419   1.8815   28.420   2.2181   49.416   1.8684   53.310   2.0413 -3.894398 2.767275 
1 1 1   11    7   50 o   38.402   1.6996   14.685   0.9403   14.091   1.7032   15.418   2.0993   37.538   2.2039   39.266   2.5879 -1.727673 3.399222 
1 1 1   11    7   51 o   30.645   2.2610   9.3745   1.0238   9.1597   1.9013   9.6251   2.2181   30.265   2.9930   31.024   3.3897 -0.7593689 4.521942 
1 1 1   11    8    0 o   75.707   2.5470   57.315   3.9214   57.315   3.9214   57.315   3.9214   75.707   2.5470   75.707   2.5470 -0.000000 0.000000 
1 1 1   11    8    1 o   23.824   1.5610   5.6801   0.5495   5.2483   1.0893   6.1197   1.1091   22.909   2.2654   24.738   2.1483 -1.828886 3.122055 
1 1 1   11    8    2 o  129.018   1.5039  166.141   2.7448  162.231   5.0799  170.737   5.9711  127.370   1.9788  130.667   2.2652 -3.296501 3.007818 
1 1 1   11    8    3 o   36.029   1.3350   12.961   0.6882   13.190   1.5349   12.774   1.2477   36.318   2.0550   35.741   1.7048 0.5771675 2.670074 
1 1 1   11    8    4 o   73.505   1.3673   53.852   1.4347   57.771   3.0697   50.413   2.6935   76.007   1.9932   71.002   1.8721 5.004784 2.734528 
1 1 1   11    8    5 o  201.862   3.7592  407.449   10.872  411.098   21.983  403.879   21.508  202.756   5.3505  200.967   5.2817 1.788071 7.518299 
1 1 1   11    8    6 o   92.288   1.5616   85.178   2.0622   83.339   4.1194   87.022   4.1293   91.290   2.2290   93.286   2.1876 -1.995766 3.123151 
1 1 1   11    8    7 o   32.823   2.7656   10.867   1.3314   9.9816   2.9509   11.596   2.4261   31.594   4.3681   34.052   3.3932 -2.458775 5.531231 
1 1 1   11    8    8 o   72.433   1.0122   52.434   1.0462   53.730   2.1587   51.215   2.0300   73.301   1.4580   71.565   1.4045 1.736237 2.024456 
1 1 1   11    8    9 o   60.206   0.8236   36.241   0.7079   37.481   1.4358   35.035   1.3962   61.221   1.1616   59.190   1.1679 2.031281 1.647266 
1 1 1   11    8   10 o   95.076   1.5780   90.388   2.1455   90.726   4.3769   90.062   4.2085   95.250   2.2705   94.901   2.1920 0.3489151 3.155955 
1 1 1   11    8   11 o   32.066   1.1965   10.254   0.5545   10.804   1.1883   9.7737   1.0398   32.869   1.7605   31.263   1.6209 1.605839 2.393034 
1 1 1   11    8   12 o   20.405   1.8744   4.2090   0.5683   4.7631   1.0893   3.6045   1.1883   21.824   2.3671   18.985   2.9069 2.838972 3.748811 
1 1 1   11    8   13 o   98.374   1.1386   96.784   1.5966   96.083   3.2282   97.469   3.1589   98.022   1.6331   98.727   1.5870 -0.7046280 2.277194 
1 1 1   11    8   14 o   68.099   1.3196   46.183   1.2754   48.690   2.8222   44.115   2.3271   69.778   1.9938   66.419   1.7293 3.359032 2.639231 
1 1 1   11    8   15 o   96.076   1.2904   92.238   1.7682   95.043   3.6540   89.607   3.4262   97.490   1.8564   94.661   1.7928 2.829239 2.580708 
1 1 1   11    8   16 f   60.049   1.1618   36.032   0.9910   35.718   1.8319   36.401   2.1587   59.765   1.5135   60.333   1.7632 -0.5689240 2.323699 
1 1 1   11    8   17 o   4.6409   6.3216   0.4210   0.6582   0.0000   1.2873   0.8615   1.3467   0.0000   11.346   9.2818   5.5784 -9.281752 12.64316 
1 1 1   11    8   18 o   48.041   0.7465   22.960   0.4992   23.964   1.1685   22.211   0.8714   48.953   1.1793   47.129   0.9156 1.824207 1.492993 
1 1 1   11    8   19 o  126.437   1.1775  159.872   2.1188  159.211   4.2877  160.518   4.1887  126.179   1.6878  126.696   1.6424 -0.5168991 2.355027 
1 1 1   11    8   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8   21 o   99.715   3.0806   99.430   6.2385   99.430   6.2385  ?   ?    99.715   3.0806  ?   ?       ?      ? 
1 1 1   11    8   22 o  168.117   3.6044  282.634   12.249  282.634   12.249  ?   ?   168.117   3.6044  ?   ?       ?      ? 
1 1 1   11    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8   24 o   73.997   0.9428   54.754   0.9946   54.721   1.9409   54.790   2.0399   73.973   1.3004   74.020   1.3653 -0.4683685E-01 1.885548 
1 1 1   11    8   25 o  111.563   1.1949  124.493   1.8988  129.444   3.8124  119.581   3.7827  113.774   1.6633  109.353   1.7161 4.420265 2.389893 
1 1 1   11    8   26 o   18.169   1.5643   3.3225   0.4222   3.0202   0.8912   3.5946   0.8021   17.379   2.3986   18.959   2.0089 -1.580540 3.128689 
1 1 1   11    8   27 o   30.920   1.0454   9.5612   0.4676   9.5459   0.9605   9.5756   0.9110   30.896   1.5172   30.945   1.4386 -0.4803658E-01 2.090786 
1 1 1   11    8   28 o  167.521   1.4003  280.606   3.3365  283.120   6.7633  278.159   6.5851  168.262   1.9979  166.781   1.9626 1.480743 2.800634 
1 1 1   11    8   29 o   56.314   0.9219   31.712   0.7427   31.915   1.4854   31.509   1.4854   56.494   1.2997   56.133   1.3078 0.3604774 1.843793 
1 1 1   11    8   30 o   19.737   1.4393   3.9088   0.4206   3.5946   0.8615   4.2085   0.8219   18.959   2.1501   20.515   1.9139 -1.555325 2.878525 
1 1 1   11    8   31 o   27.868   1.2243   7.7868   0.4927   7.5060   1.0596   8.0308   0.9209   27.397   1.8699   28.339   1.5808 -0.9416332 2.448529 
1 1 1   11    8   32 o   70.958   0.9628   50.350   0.9754   51.156   1.9607   49.552   1.9409   71.523   1.3578   70.393   1.3654 1.130379 1.925547 
1 1 1   11    8   33 o   74.818   1.0515   55.943   1.1155   56.464   2.4063   55.493   2.0795   75.142   1.5844   74.494   1.3829 0.6485291 2.103082 
1 1 1   11    8   34 o   63.194   0.9157   39.918   0.8264   40.917   1.6933   38.966   1.6141   63.966   1.3102   62.423   1.2798 1.543468 1.831487 
1 1 1   11    8   35 o   46.181   0.9969   21.313   0.6605   22.568   1.3566   20.122   1.2873   47.505   1.4070   44.857   1.4127 2.648148 1.993826 
1 1 1   11    8   36 o   34.896   1.1713   12.216   0.5877   11.576   1.2378   12.794   1.1190   34.023   1.7729   35.769   1.5314 -1.745178 2.342691 
1 1 1   11    8   37 o   43.404   1.0120   18.842   0.6312   19.032   1.2477   18.646   1.2774   43.626   1.4073   43.181   1.4546 0.4448853 2.023960 
1 1 1   11    8   38 o   54.330   1.3940   29.533   1.0878   29.895   2.0993   29.143   2.2577   54.677   1.8872   53.984   2.0521 0.6926003 2.787948 
1 1 1   11    8   39 o   11.100   3.5986   1.2180   0.6860   1.0695   1.2279   1.4061   1.5547   10.341   4.8156   11.858   5.3489 -1.516615 7.197287 
1 1 1   11    8   40 o   11.969   4.1236   1.4878   0.8325   0.7427   1.5547   2.3469   1.7923   8.6179   6.5391   15.319   5.0255 -6.701607 8.247211 
1 1 1   11    8   41 o   53.901   1.3126   29.050   1.0165   28.925   1.9706   29.182   2.0993   53.782   1.8018   54.021   1.9093 -0.2388268 2.625276 
1 1 1   11    8   42 o   55.753   1.5427   31.043   1.2377   29.984   2.3667   32.203   2.5944   54.758   2.1200   56.747   2.2417 -1.989265 3.085360 
1 1 1   11    8   43 o   67.968   1.3095   46.154   1.2709   45.393   2.4063   47.007   2.6935   67.374   1.7627   68.561   1.9369 -1.187401 2.618917 
1 1 1   11    8   44 o   69.462   1.3141   48.098   1.2972   46.304   2.3865   50.235   2.8420   68.047   1.7315   70.877   1.9773 -2.829796 2.628293 
1 1 1   11    8   45 o   22.822   2.2151   5.1722   0.7591   4.5848   1.3962   5.8721   1.6636   21.412   3.0440   24.232   3.2188 -2.820293 4.430212 
1 1 1   11    8   46 o   43.813   1.7532   19.158   1.1112   18.577   2.0795   19.825   2.3865   43.101   2.3484   44.525   2.6038 -1.423901 3.506386 
1 1 1   11    8   47 o   58.448   1.3621   34.174   1.1432   34.658   2.2379   33.668   2.3370   58.871   1.8710   58.024   1.9800 0.8471146 2.724143 
1 1 1   11    8   48 o   31.788   2.0758   10.110   0.9745   10.259   1.8914   9.9519   2.0102   32.029   2.8277   31.547   3.0396 0.4828453 4.151529 
1 1 1   11    8   49 o   17.084   3.6988   3.0376   0.9603   1.3170   1.7428   5.1493   2.1389   11.476   6.0163   22.692   4.3047 -11.21581 7.397661 
1 1 1   11    8   50 o   10.339   7.4003   1.1204   1.5818   0.5050   2.9311   1.8418   3.4361   7.1065   11.430   13.571   9.4024 -6.464973 14.80058 
1 1 1   11    9    0 f   65.033   2.3188   42.293   3.0697   42.293   3.0697   42.293   3.0697   65.033   2.3188   65.033   2.3188 -0.000000 0.000000 
1 1 1   11    9    1 f   98.951   1.5261   97.988   2.1545   95.736   4.4363  100.113   4.1887   97.845   2.2413  100.057   2.0717 -2.211639 3.052141 
1 1 1   11    9    2 o   36.807   2.1722   13.518   1.1754   14.428   2.4756   12.695   2.2379   37.984   3.1298   35.630   3.0131 2.354069 4.344496 
1 1 1   11    9    3 o   48.206   1.2720   23.110   0.8762   25.004   1.9310   21.538   1.6042   50.004   1.8949   46.409   1.6973 3.594810 2.543921 
1 1 1   11    9    4 o  121.410   1.7813  147.393   3.0890  140.961   6.0999  153.992   6.2583  118.727   2.5417  124.094   2.4965 -5.366745 3.562664 
1 1 1   11    9    5 o   78.076   2.6563   60.959   4.2184   60.959   4.2184  ?   ?    78.076   2.6563  ?   ?       ?      ? 
1 1 1   11    9    6 o   96.090   1.0715   92.429   1.4654   96.737   2.9014   88.032   2.9608   98.355   1.4641   93.826   1.5648 4.529190 2.142908 
1 1 1   11    9    7 f   48.534   0.7888   23.523   0.5446   24.073   1.1685   23.043   1.0199   49.064   1.1767   48.003   1.0509 1.060966 1.577619 
1 1 1   11    9    8 o  113.674   1.4727  128.818   2.3515  133.059   5.2978  125.434   4.2283  115.351   2.2740  111.997   1.8720 3.353821 2.945414 
1 1 1   11    9    9 o   80.890   1.2898   65.232   1.4865   69.554   3.1787   61.435   2.7925   83.399   1.8844   78.380   1.7616 5.019165 2.579558 
1 1 1   11    9   10 o   39.722   1.4653   15.748   0.8323   16.081   1.8617   15.477   1.5052   40.102   2.2576   39.341   1.8686 0.7603493 2.930597 
1 1 1   11    9   11 o   55.636   0.8419   30.973   0.6671   30.549   1.3962   31.361   1.2774   55.271   1.2490   56.001   1.1291 -0.7297401 1.683715 
1 1 1   11    9   12 o   90.726   1.2387   82.291   1.6023   82.992   3.3173   81.635   3.0995   91.100   1.8029   90.352   1.6992 0.7476501 2.477429 
1 1 1   11    9   13 o   46.306   1.2350   21.390   0.8222   23.112   1.7329   19.835   1.5646   48.075   1.7697   44.536   1.7232 3.539204 2.470093 
1 1 1   11    9   14 o   28.553   1.7002   8.1793   0.7042   7.8922   1.5547   8.4170   1.2873   28.093   2.6427   29.012   2.1397 -0.9190540 3.400313 
1 1 1   11    9   15 o   0.0000   11.476  -0.7682   1.3158  -0.9110   2.7133  -0.6338   2.5548   0.0000   16.472   0.0000   15.984 0.000000 22.95230 
1 1 1   11    9   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9   17 o   54.921   2.0879   30.163   2.3370   30.163   2.3370  ?   ?    54.921   2.0879  ?   ?       ?      ? 
1 1 1   11    9   18 o  116.151   3.5095  107.867   3.7030   86.745   4.6145  193.671   18.745   93.137   2.4452  139.166   6.5793 -46.02879 7.019015 
1 1 1   11    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9   20 o   77.727   1.6124   60.239   1.7158   59.434   2.9014   61.405   4.1986   77.094   1.8593   78.361   2.6347 -1.267624 3.224723 
1 1 1   11    9   21 o   0.0000   6.0120  -5.2012   0.3581  -4.3373   0.6536  -6.2484   0.7922   0.0000   8.0843   0.0000   8.9005 0.000000 12.02394 
1 1 1   11    9   22 o   93.564   1.1373   87.773   1.5124   94.915   2.9905   80.467   3.0598   97.424   1.5229   89.703   1.6896 7.720734 2.274650 
1 1 1   11    9   23 o   96.082   1.0223   92.285   1.3960   93.112   2.9212   91.528   2.6736   96.495   1.5020   95.670   1.3873 0.8244934 2.044611 
1 1 1   11    9   24 o  148.561   1.3093  220.690   2.7672  221.754   5.6147  219.655   5.4562  148.914   1.8734  148.208   1.8294 0.7065430 2.618503 
1 1 1   11    9   25 o   35.919   1.0151   12.915   0.5237   12.635   1.0992   13.170   1.0001   35.546   1.5139   36.291   1.3527 -0.7443657 2.030199 
1 1 1   11    9   26 o   12.509   2.1786   1.5501   0.4291   1.8815   0.9506   1.2774   0.7823   13.717   3.1122   11.302   3.0494 2.414364 4.357125 
1 1 1   11    9   27 o   68.570   1.1918   44.777   1.1199   31.688   1.8319   65.366   2.8816   56.292   1.6043   80.849   1.7629 -24.55727 2.383601 
1 1 1   11    9   28 o  117.158   1.0910  137.261   1.8196  136.158   3.6342  138.366   3.6441  116.687   1.5470  117.629   1.5389 -0.9424133 2.182060 
1 1 1   11    9   29 o   69.437   0.9686   48.216   0.9605   48.066   1.9310   48.363   1.9112   69.330   1.3789   69.544   1.3608 -0.2139130 1.937263 
1 1 1   11    9   30 o   32.355   1.1048   10.474   0.5174   10.100   1.0398   10.843   1.0299   31.781   1.5957   32.929   1.5283 -1.147703 2.209530 
1 1 1   11    9   31 o   53.528   0.9148   28.659   0.7006   27.588   1.3962   29.737   1.4061   52.524   1.3127   54.532   1.2744 -2.007191 1.829578 
1 1 1   11    9   32 o   29.762   1.1253   8.8566   0.4827   8.8726   1.0398   8.8428   0.9011   29.787   1.6970   29.737   1.4784 0.4990768E-01 2.250649 
1 1 1   11    9   33 o   42.570   1.4491   18.039   0.8871   16.953   1.6339   19.329   1.9409   41.174   1.9385   43.965   2.1545 -2.791401 2.898210 
1 1 1   11    9   34 o   74.189   0.9610   55.038   1.0174   54.374   2.0201   55.711   2.0498   73.739   1.3573   74.640   1.3607 -0.9009552 1.921913 
1 1 1   11    9   35 o   53.922   0.9871   29.072   0.7624   28.549   1.5052   29.608   1.5448   53.431   1.3904   54.413   1.4014 -0.9824867 1.974156 
1 1 1   11    9   36 o   35.567   1.0085   12.651   0.5174   12.536   1.0398   12.764   1.0299   35.407   1.4390   35.727   1.4133 -0.3201790 2.017013 
1 1 1   11    9   37 o   24.749   1.4079   6.1511   0.5099   5.4562   1.0299   6.8327   1.0100   23.359   2.1092   26.139   1.8655 -2.780792 2.815805 
1 1 1   11    9   38 o   74.378   1.0302   55.320   1.0942   56.275   2.1983   54.374   2.1785   75.017   1.4512   73.739   1.4627 1.278107 2.060437 
1 1 1   11    9   39 o   28.292   1.2081   8.0096   0.4975   7.7734   1.0100   8.2388   0.9803   27.881   1.7561   28.703   1.6597 -0.8225155 2.416285 
1 1 1   11    9   40 o   56.539   0.9910   31.970   0.8021   32.609   1.6042   31.331   1.6042   57.104   1.3878   55.974   1.4151 1.129669 1.982003 
1 1 1   11    9   41 o   76.405   0.9905   58.399   1.0788   57.553   2.2082   59.206   2.1092   75.864   1.4417   76.946   1.3586 -1.082199 1.980977 
1 1 1   11    9   42 o   63.699   1.0378   40.575   0.9457   40.679   1.8914   40.471   1.8914   63.780   1.4659   63.617   1.4695 0.1632271 2.075658 
1 1 1   11    9   43 o   42.795   1.0495   18.313   0.6460   17.715   1.2774   18.923   1.3071   42.090   1.4911   43.501   1.4773 -1.411476 2.098987 
1 1 1   11    9   44 o   24.225   1.8254   5.8677   0.6584   6.1692   1.3368   5.5751   1.2972   24.838   2.5593   23.612   2.6035 1.226318 3.650723 
1 1 1   11    9   45 o   16.190   2.0176   2.6197   0.5022   2.8024   1.0299   2.4459   0.9803   16.740   2.8358   15.639   2.8707 1.100959 4.035181 
1 1 1   11    9   46 o   0.0000   6.7308  -1.8732   0.4519  -2.0003   0.8615  -1.7329   0.9506   0.0000   9.2818   0.0000   9.7500 0.000000 13.46158 
1 1 1   11    9   47 o   64.758   1.4961   41.963   1.3907   42.947   2.7232   40.937   2.8420   65.534   2.0457   63.982   2.1837 1.552082 2.992244 
1 1 1   11    9   48 o   59.696   1.5093   35.535   1.2911   33.856   2.4162   37.461   2.7727   58.186   2.0405   61.205   2.2246 -3.019039 3.018698 
1 1 1   11   10    0 o   65.858   2.2835   43.373   3.0598   43.373   3.0598   43.373   3.0598   65.858   2.2835   65.858   2.2835 -0.000000 0.000000 
1 1 1   11   10    1 o   17.090   2.8795   3.1732   0.7075   4.1293   1.2477   1.9211   1.6339   20.321   2.8677   13.860   4.9944 6.460432 5.759098 
1 1 1   11   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10    3 f   45.634   1.3340   20.810   0.8780   20.191   1.7032   21.468   1.8121   44.934   1.8569   46.334   1.9159 -1.399620 2.668073 
1 1 1   11   10    4 o  103.121   1.3570  105.831   1.9499  110.323   4.5254  102.430   3.4262  105.035   2.1326  101.208   1.6787 3.826668 2.714063 
1 1 1   11   10    5 o   80.188   1.1858   64.214   1.3571   67.930   2.8222   60.771   2.6142   82.420   1.6947   77.956   1.6591 4.464165 2.371587 
1 1 1   11   10    6 o   47.192   1.9064   21.975   1.2922   27.519   2.9212   17.577   2.3172   52.458   2.7141   41.925   2.6780 10.53369 3.812847 
1 1 1   11   10    7 o  137.561   1.5172  188.280   2.9272  198.345   6.6346  180.333   5.2384  140.835   2.3361  134.288   1.9365 6.547058 3.034329 
1 1 1   11   10    8 o   76.222   4.3207   0.0000   0.0000  ?   ?    58.097   6.7732  ?   ?    76.222   4.3207      ?      ? 
1 1 1   11   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10   10 o   14.960   13.256   0.0000   0.0000  ?   ?    2.2379   5.7236  ?   ?    14.960   13.256      ?      ? 
1 1 1   11   10   11 o  118.006   3.4360  139.086   5.8423  152.160   12.121  126.919   11.279  123.353   4.8188  112.658   4.8992 10.69491 6.871939 
1 1 1   11   10   12 o  182.195   4.0931  331.856   10.711  338.949   21.835  325.027   21.023  184.106   5.8374  180.285   5.7391 3.820847 8.186123 
1 1 1   11   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10   15 o   19.815   2.1904   3.9923   0.6486   2.9212   1.2873   5.0799   1.3071   17.092   3.4231   22.539   2.7339 -5.447163 4.380881 
1 1 1   11   10   16 o   27.040   1.1593   7.3951   0.4492   6.3871   0.9506   8.2982   0.8516   25.273   1.8155   28.807   1.4420 -3.534008 2.318554 
1 1 1   11   10   17 o   26.460   1.1666   7.0611   0.4451   6.1197   0.9209   7.9417   0.8615   24.738   1.7961   28.181   1.4892 -3.443073 2.333195 
1 1 1   11   10   18 o   40.512   0.8890   16.384   0.5164   17.458   1.0794   15.398   0.9902   41.783   1.2723   39.241   1.2421 2.542110 1.778052 
1 1 1   11   10   19 o   29.675   1.1536   8.7811   0.4955   9.3083   1.0596   8.3180   0.9308   30.509   1.6897   28.841   1.5709 1.668465 2.307114 
1 1 1   11   10   20 o   80.095   0.9450   64.150   1.0793   64.475   2.1785   63.831   2.1389   80.296   1.3453   79.894   1.3276 0.4018097 1.890036 
1 1 1   11   10   21 o   76.968   0.9827   59.220   1.0788   60.375   2.2082   58.117   2.1092   77.701   1.4082   76.235   1.3710 1.466675 1.965407 
1 1 1   11   10   22 o   63.716   0.9003   40.568   0.8185   41.709   1.6933   39.501   1.5844   64.582   1.2979   62.850   1.2481 1.732876 1.800633 
1 1 1   11   10   23 o   87.080   0.9983   75.905   1.2373   78.477   2.4261   73.228   2.5251   88.587   1.3589   85.574   1.4629 3.013474 1.996672 
1 1 1   11   10   24 o   33.292   1.0794   11.080   0.5197   11.388   1.0596   10.784   1.0199   33.746   1.5350   32.839   1.5179 0.9071884 2.158754 
1 1 1   11   10   25 o   30.312   1.1322   9.1953   0.4973   8.9518   1.0199   9.4271   0.9704   29.920   1.6585   30.704   1.5416 -0.7840481 2.264354 
1 1 1   11   10   26 o   46.711   0.9866   21.833   0.6609   21.142   1.3368   22.508   1.3071   45.980   1.4314   47.443   1.3581 -1.462738 1.973193 
1 1 1   11   10   27 o   76.500   0.9279   58.518   1.0124   58.107   2.0003   58.939   2.0498   76.228   1.3009   76.772   1.3236 -0.5436630 1.855886 
1 1 1   11   10   28 o   33.466   1.1839   11.200   0.5743   11.190   1.1487   11.210   1.1487   33.451   1.6750   33.481   1.6736 -0.2959061E-01 2.367837 
1 1 1   11   10   29 o   7.6082   3.5825   0.6281   0.4834   1.0695   1.0299   0.2377   0.9110   10.341   4.1475   4.8750   5.8426 5.466454 7.165074 
1 1 1   11   10   30 o   52.471   0.9747   27.521   0.7322   27.073   1.4259   27.994   1.5052   52.032   1.3527   52.909   1.4038 -0.8775635 1.949442 
1 1 1   11   10   31 o   71.100   0.9634   50.552   0.9776   50.512   1.9904   50.591   1.9211   71.072   1.3867   71.128   1.3379 -0.5570221E-01 1.926883 
1 1 1   11   10   32 o   28.358   1.9970   7.9914   0.8360   7.1099   1.5448   9.0310   1.8220   26.664   2.7544   30.052   2.8923 -3.387163 3.994056 
1 1 1   11   10   33 o   42.789   0.9986   18.297   0.6125   18.042   1.1685   18.577   1.2873   42.476   1.3539   43.101   1.4684 -0.6248512 1.997267 
1 1 1   11   10   34 o   25.836   1.5320   6.6891   0.5813   6.3474   1.1982   7.0109   1.1289   25.194   2.2752   26.478   2.0522 -1.283981 3.063973 
1 1 1   11   10   35 o   59.474   1.0326   35.370   0.8780   35.421   1.8121   35.322   1.7032   59.515   1.5034   59.432   1.4160 0.8324814E-01 2.065293 
1 1 1   11   10   36 o   51.924   0.9879   26.954   0.7350   26.330   1.4458   27.598   1.4953   51.313   1.3899   52.534   1.4044 -1.220554 1.975894 
1 1 1   11   10   37 o   94.656   1.1368   89.014   1.5175   83.081   2.7430   96.360   3.3965   91.149   1.4924   98.163   1.7151 -7.014404 2.273501 
1 1 1   11   10   38 o   28.320   1.4036   8.0149   0.5809   8.1794   1.2081   7.8625   1.1190   28.600   2.0394   28.040   1.9290 0.5594597 2.807112 
1 1 1   11   10   39 o   63.670   1.0329   40.532   0.9405   39.976   1.8518   41.105   1.9112   63.227   1.4478   64.113   1.4735 -0.8865089 2.065772 
1 1 1   11   10   40 o   57.128   1.0168   32.627   0.8313   32.143   1.6240   33.133   1.7032   56.695   1.4146   57.562   1.4609 -0.8666840 2.033552 
1 1 1   11   10   41 o   9.8563   3.1590   1.0310   0.5147   0.6437   1.1091   1.3665   0.9605   8.0228   5.2162   11.690   3.5648 -3.667056 6.318008 
1 1 1   11   10   42 o   54.080   1.1302   29.257   0.8754   28.955   1.8121   29.539   1.6933   53.810   1.6583   54.350   1.5361 -0.5401688 2.260421 
1 1 1   11   10   43 o   44.776   1.0846   20.028   0.6972   18.141   1.3467   22.053   1.4458   42.592   1.5526   46.960   1.5149 -4.367760 2.169246 
1 1 1   11   10   44 o   41.556   1.1324   17.269   0.6783   17.428   1.3665   17.111   1.3467   41.747   1.6058   41.366   1.5970 0.3812599 2.264724 
1 1 1   11   10   45 o   17.085   2.1672   2.9376   0.5660   3.2183   1.0893   2.6340   1.1784   17.940   2.8151   16.230   3.2957 1.709845 4.334311 
1 1 1   11   10   46 o   91.664   1.1640   84.007   1.5220   82.933   2.9905   85.121   3.0995   91.067   1.6274   92.261   1.6647 -1.193718 2.328009 
1 1 1   11   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    5 o   24.562   2.9047   6.2812   0.9862   7.0208   1.6141   5.1195   2.5350   26.497   2.8884   22.626   5.0405 3.870394 5.809399 
1 1 1   11   11    6 o  105.749   3.1145  111.828   6.6841  111.828   6.6841  ?   ?   105.749   3.1145  ?   ?       ?      ? 
1 1 1   11   11    7 o   60.577   1.1066   36.755   0.9490   36.015   2.0696   37.382   1.7527   60.013   1.7002   61.140   1.4169 -1.127937 2.213251 
1 1 1   11   11    8 f   32.045   1.1079   10.187   0.5092   11.299   1.1388   9.2885   0.9209   33.613   1.6533   30.477   1.4752 3.136484 2.215712 
1 1 1   11   11    9 o   76.032   1.3415   57.840   1.4551   58.464   2.7826   57.157   3.0499   76.462   1.7984   75.602   1.9909 0.8595886 2.682913 
1 1 1   11   11   10 o   27.870   1.7411   7.6873   0.7092   8.8527   1.5943   6.7534   1.2774   29.754   2.5683   25.987   2.3514 3.766190 3.482118 
1 1 1   11   11   11 o   30.394   0.9303   9.2355   0.4083   8.7834   0.8021   9.7044   0.8318   29.637   1.3236   31.152   1.3076 -1.514959 1.860630 
1 1 1   11   11   12 o   0.0000   6.6195  -0.2506   0.4230  -0.0693   0.7130  -0.5149   1.0398   0.0000   8.4438   0.0000   10.197 0.000000 13.23905 
1 1 1   11   11   13 o   7.4377   2.9200   0.5800   0.3784   0.8714   0.7823   0.3070   0.7328   9.3349   3.5247   5.5405   4.6563 3.794415 5.839910 
1 1 1   11   11   14 f   72.948   0.8144   53.220   0.8465   53.602   1.6735   52.829   1.7131   73.213   1.1341   72.684   1.1691 0.5294037 1.628785 
1 1 1   11   11   15 o   22.378   1.2116   5.0255   0.3945   4.7730   0.8417   5.2483   0.7427   21.847   1.8482   22.909   1.5673 -1.062010 2.423270 
1 1 1   11   11   16 o   43.019   0.7843   18.516   0.4821   18.260   1.0001   18.755   0.9308   42.732   1.1547   43.307   1.0617 -0.5754585 1.568555 
1 1 1   11   11   17 o   45.255   0.7420   20.457   0.4790   20.983   1.0100   19.983   0.9110   45.807   1.0895   44.702   1.0076 1.105011 1.484048 
1 1 1   11   11   18 o   31.247   0.9384   9.7629   0.4230   9.7935   0.8714   9.7341   0.8219   31.295   1.3626   31.199   1.2905 0.9507179E-01 1.876711 
1 1 1   11   11   19 o   35.845   1.0728   12.849   0.5529   12.834   1.1685   12.863   1.0497   35.824   1.5953   35.865   1.4346 -0.4143524E-01 2.145534 
1 1 1   11   11   20 o   44.390   1.0784   19.692   0.6865   19.983   1.4458   19.429   1.3071   44.702   1.5888   44.078   1.4586 0.6246147 2.156842 
1 1 1   11   11   21 o  153.251   1.3407  234.860   2.9237  234.984   5.8424  234.736   5.8523  153.292   1.8940  153.211   1.8981 0.8076477E-01 2.681408 
1 1 1   11   11   22 o  114.585   1.2311  131.266   2.0094  133.336   4.0996  129.276   3.9412  115.471   1.7617  113.700   1.7201 1.771599 2.462219 
1 1 1   11   11   23 o   76.023   0.9767   57.794   1.0595   57.642   2.0993   57.949   2.1389   75.922   1.3702   76.124   1.3922 -0.2018967 1.953327 
1 1 1   11   11   24 o   38.009   1.0925   14.440   0.5984   14.220   1.1586   14.675   1.2378   37.709   1.5061   38.308   1.5829 -0.5992165 2.184925 
1 1 1   11   11   25 o   27.818   1.2056   7.7456   0.4862   7.6149   1.0299   7.8625   0.9209   27.595   1.8068   28.040   1.5967 -0.4449692 2.411244 
1 1 1   11   11   26 o   78.483   0.9005   61.593   1.0075   62.910   2.0300   60.296   2.0003   79.316   1.2695   77.650   1.2775 1.665474 1.801031 
1 1 1   11   11   27 o  140.759   1.1929  198.121   2.3888  200.316   4.8126  195.959   4.7433  141.533   1.6901  139.985   1.6841 1.547699 2.385877 
1 1 1   11   11   28 o   77.529   0.9469   60.108   1.0472   60.464   2.0894   59.751   2.0993   77.759   1.3321   77.299   1.3462 0.4598083 1.893875 
1 1 1   11   11   29 o   43.637   1.1591   19.060   0.7275   18.418   1.4854   19.676   1.4259   42.917   1.6970   44.358   1.5792 -1.440975 2.318104 
1 1 1   11   11   30 o   75.215   0.9412   56.568   1.0099   57.503   2.0399   55.652   2.0003   75.831   1.3333   74.600   1.3288 1.230965 1.882425 
1 1 1   11   11   31 o   20.136   2.5897   4.0905   0.7941   4.4759   1.4953   3.6540   1.6933   21.156   3.2796   19.115   4.0088 2.040886 5.179451 
1 1 1   11   11   32 o   25.748   1.6085   6.6055   0.6092   7.5456   1.2972   5.7731   1.1487   27.469   2.2676   24.027   2.2820 3.442036 3.217075 
1 1 1   11   11   33 o   62.997   1.0248   39.621   0.9205   38.322   1.7428   41.075   1.9508   61.905   1.3920   64.090   1.5043 -2.184898 2.049502 
1 1 1   11   11   34 o   66.583   1.0430   44.334   0.9922   44.303   2.0300   44.363   1.9409   66.561   1.5078   66.605   1.4414 -0.4461670E-01 2.085953 
1 1 1   11   11   35 o   46.200   1.0846   21.338   0.7202   20.686   1.4160   22.013   1.4656   45.482   1.5309   46.918   1.5367 -1.436062 2.169126 
1 1 1   11   11   36 o   55.019   1.0086   30.276   0.7943   30.460   1.5547   30.083   1.6240   55.190   1.3909   54.848   1.4610 0.3419647 2.017220 
1 1 1   11   11   37 o   61.616   1.0666   37.965   0.9406   37.887   1.8617   38.045   1.9013   61.552   1.4941   61.681   1.5224 -0.1285667 2.133116 
1 1 1   11   11   38 o   32.998   1.2599   10.864   0.6026   11.685   1.2675   10.120   1.1487   34.183   1.8063   31.812   1.7569 2.370739 2.519777 
1 1 1   11   11   39 o   68.248   1.0178   46.571   0.9926   45.809   1.9607   47.353   2.0102   67.682   1.4333   68.814   1.4454 -1.131744 2.035561 
1 1 1   11   11   40 o   30.241   1.4227   9.1370   0.6282   9.5558   1.2972   8.7438   1.2180   30.912   2.0315   29.570   1.9924 1.342533 2.845425 
1 1 1   11   11   41 o   52.881   1.0061   27.957   0.7620   27.677   1.4854   28.252   1.5646   52.609   1.3932   53.152   1.4520 -0.5430489 2.012293 
1 1 1   11   11   42 o   20.284   2.0042   4.1170   0.6120   4.0699   1.2972   4.1590   1.1586   20.174   2.9930   20.394   2.6663 -0.2196865 4.008394 
1 1 1   11   11   43 o   38.237   1.1257   14.618   0.6211   14.477   1.2180   14.764   1.2675   38.049   1.5682   38.425   1.6154 -0.3755150 2.251413 
1 1 1   11   11   44 o   18.131   2.6912   3.2602   0.7509   3.5550   1.7131   3.0301   1.3368   18.855   4.0977   17.407   3.4900 1.447325 5.382476 
1 1 1   11   12    0 o   37.735   2.8205   14.240   2.2082   14.240   2.2082   14.240   2.2082   37.735   2.8205   37.735   2.8205 -0.000000 0.000000 
1 1 1   11   12    1 f   22.844   2.6888   5.2164   0.9395   5.2780   1.9508   5.1592   1.8121   22.974   3.9125   22.714   3.6894 0.2600899 5.377686 
1 1 1   11   12    2 o   79.897   1.0120   63.841   1.1536   64.950   2.3073   62.732   2.3073   80.591   1.4190   79.203   1.4434 1.388115 2.024062 
1 1 1   11   12    3 o   36.053   1.1317   13.972   0.5331   8.6349   1.1982   18.250   0.9605   29.385   1.9726   42.720   1.1098 -13.33498 2.263327 
1 1 1   11   12    4 o   73.865   0.8091   54.556   0.8515   56.780   1.7230   52.384   1.6834   75.353   1.1348   72.377   1.1538 2.976158 1.618278 
1 1 1   11   12    5 o  109.479   1.1916  120.261   1.8426  125.533   3.4757  114.313   3.9214  112.041   1.5405  106.917   1.8184 5.123985 2.383190 
1 1 1   11   12    6 o   30.313   1.0405   9.1919   0.4550   7.9417   0.8813   10.526   0.9407   28.181   1.5225   32.444   1.4187 -4.263119 2.081092 
1 1 1   11   12    7 o   32.850   1.0480   10.773   0.4955   11.111   1.0596   10.477   0.9308   33.332   1.5532   32.368   1.4073 0.9646149 2.095922 
1 1 1   11   12    8 f   83.633   0.9891   69.950   1.1759   70.040   2.2478   69.852   2.4657   83.690   1.3324   83.577   1.4623 0.1124802 1.978263 
1 1 1   11   12    9 o   0.0000   8.2959  -0.8025   0.6802  -0.5446   1.5250  -1.0100   1.2279   0.0000   12.349   0.0000   11.081 0.000000 16.59177 
1 1 1   11   12   10 o   62.072   0.9273   38.506   0.8195   38.986   1.7329   38.075   1.5547   62.439   1.3726   61.705   1.2472 0.7338448 1.854587 
1 1 1   11   12   11 o   58.439   1.0153   34.158   0.8491   33.589   1.7131   34.718   1.6834   57.956   1.4596   58.922   1.4116 -0.9658585 2.030506 
1 1 1   11   12   12 o   50.561   1.0442   25.517   0.7549   26.529   1.6042   24.617   1.4259   51.506   1.5344   49.616   1.4168 1.889961 2.088464 
1 1 1   11   12   13 o   43.881   1.1687   19.253   0.7272   19.280   1.6240   19.230   1.3170   43.909   1.8119   43.853   1.4768 0.5641556E-01 2.337482 
1 1 1   11   12   14 o   20.324   1.9888   4.1744   0.5827   3.8916   1.3962   4.3769   1.0001   19.727   3.2681   20.921   2.2674 -1.193701 3.977684 
1 1 1   11   12   15 f   57.247   1.0495   32.757   0.8396   32.886   1.9310   32.658   1.4854   57.346   1.6596   57.147   1.2851 0.1989288 2.099007 
1 1 1   11   12   16 o   49.551   0.9481   24.438   0.6597   25.528   1.5151   23.597   1.1685   50.526   1.4777   48.577   1.1882 1.948448 1.896142 
1 1 1   11   12   17 o   34.472   0.9953   11.880   0.4872   11.913   1.0893   11.853   0.8813   34.515   1.5435   34.428   1.2570 0.8618164E-01 1.990545 
1 1 1   11   12   18 o   20.414   1.5345   4.1030   0.4597   4.9215   1.0596   3.4757   0.8120   22.184   2.2717   18.643   2.0635 3.541096 3.069027 
1 1 1   11   12   19 o   93.783   0.9489   87.941   1.2673   89.448   2.5647   86.468   2.5053   94.577   1.3463   92.988   1.3375 1.589111 1.897744 
1 1 1   11   12   20 o   62.895   1.0588   39.614   0.9485   38.530   1.9904   40.600   1.8121   62.073   1.5831   63.718   1.4065 -1.645271 2.117621 
1 1 1   11   12   21 o   66.674   1.0938   44.491   1.0419   45.937   2.0498   42.996   2.1191   67.777   1.4957   65.572   1.5964 2.205505 2.187611 
1 1 1   11   12   22 o  103.721   1.1140  107.582   1.6461  107.392   3.3272  107.768   3.2579  103.630   1.5931  103.811   1.5575 -0.1814041 2.227914 
1 1 1   11   12   23 o   27.287   1.3339   7.4490   0.5322   7.2783   1.0794   7.6149   1.0497   26.978   1.9313   27.595   1.8405 -0.6169338 2.667840 
1 1 1   11   12   24 o   26.246   1.4801   6.9348   0.5660   6.1989   1.1784   7.6149   1.0893   24.898   2.2636   27.595   1.9077 -2.697598 2.960252 
1 1 1   11   12   25 f   78.466   1.0497   61.560   1.1757   60.672   2.3172   62.474   2.3865   77.892   1.4735   79.041   1.4955 -1.148407 2.099446 
1 1 1   11   12   26 o   62.032   1.0244   38.428   0.9050   39.412   1.9310   37.560   1.7032   62.779   1.5195   61.286   1.3742 1.492565 2.048724 
1 1 1   11   12   27 o   99.176   1.0966   98.336   1.5484   99.232   3.1886   97.489   3.0103   99.615   1.5878   98.737   1.5128 0.8786545 2.193114 
1 1 1   11   12   28 o   69.339   0.9505   48.092   0.9405   47.363   1.9112   48.799   1.8518   68.821   1.3748   69.856   1.3131 -1.035385 1.901085 
1 1 1   11   12   29 o   16.252   2.7210   2.7441   0.6602   2.1290   1.5349   3.2084   1.1586   14.591   4.5501   17.912   2.9853 -3.320798 5.442051 
1 1 1   11   12   30 o   57.548   1.0219   33.125   0.8417   31.678   1.6735   34.589   1.6933   56.283   1.4676   58.812   1.4224 -2.529469 2.043746 
1 1 1   11   12   31 o   28.828   1.4270   8.3160   0.6016   7.8229   1.1982   8.8131   1.2081   27.969   2.0657   29.687   1.9694 -1.717487 2.854046 
1 1 1   11   12   32 o   46.798   1.1001   21.891   0.7398   22.449   1.5151   21.359   1.4458   47.380   1.5727   46.216   1.5385 1.163788 2.200116 
1 1 1   11   12   33 o   32.276   1.3965   10.411   0.6533   10.516   1.3962   10.318   1.2279   32.429   2.0857   32.122   1.8576 0.3068085 2.792983 
1 1 1   11   12   34 o   8.3702   4.5049   1.0679   0.4264  -0.1782   0.7328   2.8024   1.0199   0.0000   8.5602   16.740   2.8105 -16.74031 9.009800 
1 1 1   11   12   35 o   42.893   1.1781   18.416   0.7201   18.191   1.5745   18.607   1.3269   42.651   1.8075   43.135   1.5116 -0.4848099 2.356263 
1 1 1   11   12   36 o   81.964   1.0501   67.192   1.2277   66.386   2.4855   67.980   2.4261   81.477   1.5113   82.450   1.4584 -0.9725571 2.100163 
1 1 1   11   12   37 o   37.349   1.2916   13.961   0.6978   13.546   1.4259   14.358   1.3665   36.806   1.8887   37.893   1.7622 -1.087036 2.583101 
1 1 1   11   12   38 o   48.206   1.1572   23.225   0.8016   21.805   1.5646   24.716   1.6438   46.696   1.6463   49.716   1.6266 -3.019669 2.314303 
1 1 1   11   12   39 o   17.838   2.0768   3.1816   0.5668   3.3371   1.1487   3.0301   1.1190   18.268   2.9119   17.407   2.9621 0.8604736 4.153694 
1 1 1   11   12   40 o   16.937   2.4261   2.8502   0.6341   3.5649   1.3863   2.2478   1.1685   18.881   3.3704   14.993   3.4905 3.888034 4.852162 
1 1 1   11   12   41 o   2.2251   5.4801  -0.0823   0.4298  -0.2476   0.6833   0.1980   1.1586   0.0000   8.2660   4.4503   7.1972 -4.450259 10.96020 
1 1 1   11   12   42 o   23.399   5.9083   5.5651   2.2000   5.0007   5.2582   5.9711   3.7827   22.362   9.6672   24.436   6.7952 -2.073660 11.81654 
1 1 1   11   13    0 o  123.393   1.5036  152.259   3.7332  152.259   3.7332  152.259   3.7332  123.393   1.5036  123.393   1.5036 -0.000000 0.000000 
1 1 1   11   13    1 o   59.424   1.3034   35.394   1.1080   37.184   2.1488   33.490   2.2875   60.978   1.7372   57.870   1.9437 3.107811 2.606900 
1 1 1   11   13    2 o   20.503   1.5779   4.2789   0.4699   3.5847   1.0199   4.8720   0.8714   18.933   2.5251   22.073   1.8928 -3.139343 3.155805 
1 1 1   11   13    3 o   68.425   1.0054   46.731   0.9789   48.452   2.0894   45.214   1.8418   69.608   1.4850   67.242   1.3559 2.366165 2.010896 
1 1 1   11   13    4 o  114.030   1.3317  130.140   2.1569  132.316   4.1293  127.761   4.5155  115.029   1.7811  113.031   1.9801 1.997322 2.663305 
1 1 1   11   13    5 o   52.563   1.1894   28.222   0.8653   32.094   1.5745   23.498   1.9211   56.651   1.3730   48.475   1.9426 8.176140 2.378799 
1 1 1   11   13    6 o   40.817   0.9743   16.658   0.5716   16.794   1.1685   16.527   1.1190   40.981   1.4017   40.654   1.3537 0.3275146 1.948628 
1 1 1   11   13    7 f   19.076   1.6930   3.6377   0.4844   3.6738   1.0100   3.6045   0.9308   19.167   2.4750   18.985   2.3108 0.1816826 3.386083 
1 1 1   11   13    8 o   50.721   0.9744   25.732   0.7075   25.518   1.4557   25.934   1.3764   50.516   1.4208   50.926   1.3339 -0.4099884 1.948870 
1 1 1   11   13    9 o   54.880   0.9297   30.119   0.7230   30.103   1.5745   30.133   1.3368   54.866   1.4165   54.894   1.2044 -0.2706528E-01 1.859374 
1 1 1   11   13   10 o   21.960   1.3239   4.8209   0.4271   4.8522   0.9011   4.7928   0.8120   22.028   1.9584   21.892   1.7820 0.1352787 2.647777 
1 1 1   11   13   11 o   27.362   1.1246   7.4611   0.4464   8.1596   0.9506   6.8426   0.8417   28.565   1.6181   26.158   1.5622 2.406691 2.249206 
1 1 1   11   13   12 o   51.489   0.8678   26.529   0.6381   26.024   1.3170   27.004   1.2378   51.013   1.2749   51.965   1.1776 -0.9519844 1.735595 
1 1 1   11   13   13 o   13.441   2.1143   1.8100   0.4447   1.7428   0.9308   1.8716   0.8516   13.202   3.1497   13.680   2.8215 -0.4788733 4.228662 
1 1 1   11   13   14 o   41.858   0.9716   17.528   0.5841   17.171   1.1883   17.874   1.1487   41.438   1.4098   42.277   1.3373 -0.8398399 1.943235 
1 1 1   11   13   15 o   57.305   0.9856   32.866   0.8056   32.262   1.6834   33.421   1.5448   56.800   1.4630   57.811   1.3210 -1.010891 1.971157 
1 1 1   11   13   16 o   66.599   0.9917   44.317   0.9403   45.105   1.9904   43.610   1.7824   67.161   1.4658   66.038   1.3360 1.122581 1.983330 
1 1 1   11   13   17 o   81.520   0.9352   66.459   1.0866   66.069   2.1983   66.841   2.1488   81.283   1.3412   81.756   1.3038 -0.4737396 1.870467 
1 1 1   11   13   18 f   24.242   1.4974   5.8692   0.5310   5.9711   1.1586   5.7830   0.9803   24.436   2.2656   24.048   1.9585 0.3880577 2.994820 
1 1 1   11   13   19 o   27.126   1.2921   7.3397   0.5104   7.7239   1.0893   7.0010   0.9605   27.792   1.8951   26.459   1.7568 1.332458 2.584105 
1 1 1   11   13   20 o   41.784   1.1100   17.493   0.6639   16.923   1.4061   18.003   1.2576   41.138   1.6750   42.429   1.4570 -1.291607 2.219976 
1 1 1   11   13   21 o   38.437   1.2415   14.775   0.6839   14.764   1.4854   14.784   1.2675   38.425   1.8865   38.450   1.6143 -0.2576065E-01 2.482955 
1 1 1   11   13   22 o  108.678   1.1193  118.092   1.7326  119.809   3.5154  116.423   3.4163  109.457   1.5942  107.899   1.5717 1.558098 2.238660 
1 1 1   11   13   23 o   36.140   1.2724   13.062   0.6648   13.041   1.3863   13.081   1.2774   36.113   1.8710   36.168   1.7248 -0.5479813E-01 2.544714 
1 1 1   11   13   24 o   75.880   0.9833   57.575   1.0637   57.662   2.1884   57.493   2.0696   75.935   1.4276   75.824   1.3527 0.1109314 1.966636 
1 1 1   11   13   25 f   28.265   1.4642   7.9901   0.6065   7.7140   1.2081   8.2685   1.2180   27.774   2.0958   28.755   2.0452 -0.9809723 2.928308 
1 1 1   11   13   26 o   36.311   1.3896   13.186   0.7326   13.140   1.4854   13.230   1.4458   36.250   1.9939   36.373   1.9359 -0.1227226 2.779125 
1 1 1   11   13   27 o   13.689   3.9705   1.8713   0.9242   1.6438   1.7725   2.1191   1.9310   12.821   5.6622   14.557   5.5676 -1.736105 7.941008 
1 1 1   11   13   28 o   38.865   1.2273   15.128   0.6876   14.507   1.4160   15.715   1.3368   38.088   1.8156   39.642   1.6517 -1.554211 2.454512 
1 1 1   11   13   29 o   52.749   1.0183   27.827   0.7699   27.420   1.5448   28.232   1.5349   52.364   1.4548   53.134   1.4252 -0.7696838 2.036623 
1 1 1   11   13   30 o   35.584   1.4348   12.649   0.7415   13.061   1.5448   12.269   1.4259   36.140   2.0775   35.027   1.9795 1.113136 2.869583 
1 1 1   11   13   31 f   39.316   1.3860   15.453   0.7891   15.636   1.6240   15.279   1.5349   39.542   2.0028   39.089   1.9163 0.4533653 2.771903 
1 1 1   11   13   32 o   58.603   0.9860   34.342   0.8268   35.015   1.6636   33.678   1.6438   59.173   1.3894   58.033   1.3994 1.140575 1.971982 
1 1 1   11   13   33 f   26.672   1.7755   7.1052   0.6974   7.2585   1.4953   6.9713   1.3071   26.942   2.6452   26.403   2.3690 0.5383282 3.550935 
1 1 1   11   13   34 o   18.709   2.2998   3.5054   0.6531   3.4460   1.4358   3.5550   1.1982   18.563   3.5315   18.855   2.9471 -0.2911072 4.599663 
1 1 1   11   13   35 o   53.000   1.0615   28.036   0.8046   26.885   1.5250   29.321   1.7032   51.851   1.4503   54.149   1.5505 -2.298115 2.123049 
1 1 1   11   13   36 o   7.0365   6.6816   0.5735   0.7773   1.9805   1.5448  -0.8516   1.5646   14.073   4.7027   0.0000   12.508 14.07296 13.36314 
1 1 1   11   13   37 o   75.985   1.0812   57.737   1.1734   56.751   2.3370   58.731   2.3568   75.333   1.5354   76.636   1.5225 -1.303207 2.162320 
1 1 1   11   13   38 o   25.137   1.8389   6.3328   0.6850   6.0108   1.4160   6.6346   1.3269   24.517   2.7353   25.758   2.4585 -1.240887 3.677759 
1 1 1   11   13   39 o   22.661   2.5872   5.2442   0.8692   6.0009   1.5943   4.3373   1.9112   24.497   3.0626   20.826   4.1708 3.670574 5.174459 
1 1 1   11   14    0 o   12.782   2.3419   1.6339   0.6536   1.6339   0.6536   1.6339   0.6536   12.782   2.3419   12.782   2.3419 -0.000000 0.000000 
1 1 1   11   14    1 o   60.333   0.8788   36.400   0.7575   36.203   1.5052   36.599   1.5250   60.169   1.2380   60.497   1.2475 -0.3282585 1.757556 
1 1 1   11   14    2 o   25.719   1.3780   6.6219   0.5042   6.5653   1.1784   6.6643   0.8813   25.623   2.2046   25.815   1.6540 -0.1925106 2.756095 
1 1 1   11   14    3 o   55.087   1.0761   30.337   0.8470   30.529   1.7824   30.163   1.6141   55.253   1.5901   54.921   1.4503 0.3325539 2.152169 
1 1 1   11   14    4 f   37.882   1.1234   14.360   0.6138   13.943   1.2477   14.764   1.2081   37.340   1.6349   38.425   1.5411 -1.084812 2.246804 
1 1 1   11   14    5 o   41.864   1.1862   17.471   0.7092   18.191   1.5646   16.874   1.2972   42.651   1.7964   41.078   1.5497 1.572971 2.372468 
1 1 1   11   14    6 o   5.7165   7.1158   0.6472   0.7657   1.3071   1.3368  -0.2377   1.7923   11.433   4.8273   0.0000   13.388 11.43292 14.23152 
1 1 1   11   14    7 o   30.221   1.5368   9.0342   0.6685   10.051   1.5448   8.2586   1.1784   31.703   2.3493   28.738   1.9819 2.965429 3.073591 
1 1 1   11   14    8 o   68.945   1.1924   47.494   1.1721   48.284   2.4855   46.789   2.2181   69.487   1.7660   68.402   1.6026 1.084396 2.384794 
1 1 1   11   14    9 o   62.675   1.1935   39.238   1.0694   40.323   2.2478   38.253   2.0399   63.500   1.7460   61.849   1.6277 1.651073 2.386981 
1 1 1   11   14   10 o   41.853   1.3126   17.494   0.7861   17.785   1.7230   17.250   1.4458   42.172   1.9956   41.533   1.7055 0.6388283 2.625101 
1 1 1   11   14   11 o   17.285   2.5719   2.9567   0.6658   3.1688   1.6438   2.8123   1.1190   17.801   4.1365   16.770   3.0575 1.031174 5.143867 
1 1 1   11   14   12 o   24.947   1.6999   6.3516   0.6091   5.2681   1.3368   7.2585   1.1190   22.952   2.7477   26.942   2.0023 -3.989237 3.399849 
1 1 1   11   14   13 o   41.894   1.4034   17.453   0.8358   18.428   1.9112   16.695   1.4854   42.928   2.1711   40.860   1.7789 2.068211 2.806799 
1 1 1   11   14   14 f   19.486   2.0723   3.7976   0.6139   3.8718   1.2279   3.7233   1.2279   19.677   2.9056   19.296   2.9554 0.3811283 4.144531 
1 1 1   11   14   15 o   35.428   1.2464   12.549   0.6356   12.586   1.3665   12.517   1.1883   35.477   1.8763   35.379   1.6413 0.9782791E-01 2.492895 
1 1 1   11   14   16 o   22.233   1.6166   5.0025   0.5267   4.1689   1.0893   5.7830   1.0199   20.418   2.5128   24.048   2.0346 -3.629965 3.233222 
1 1 1   11   14   17 o   42.236   0.9310   17.843   0.5640   17.686   1.1586   17.993   1.0992   42.054   1.3556   42.418   1.2764 -0.3634033 1.861997 
1 1 1   11   14   18 o   58.117   0.8119   33.796   0.6732   32.856   1.3665   34.708   1.3269   57.320   1.1799   58.913   1.1156 -1.593124 1.623779 
1 1 1   11   14   19 o   38.336   1.0043   14.674   0.5529   15.180   1.1685   14.220   1.0497   38.962   1.4717   37.709   1.3670 1.252796 2.008642 
1 1 1   11   14   20 o   28.226   1.2717   8.0164   0.5100   7.5951   1.1586   8.3477   0.9110   27.559   2.0274   28.892   1.5358 -1.333145 2.543409 
1 1 1   11   14   21 o   67.285   0.9287   45.219   0.8793   45.809   1.9607   44.739   1.5943   67.682   1.4333   66.887   1.1813 0.7947235 1.857372 
1 1 1   11   14   22 o   15.262   2.3111   2.3614   0.5446   1.8518   1.0992   2.8618   1.0794   13.608   3.5703   16.917   2.9355 -3.308939 4.622171 
1 1 1   11   14   23 o   33.480   1.2388   11.212   0.6011   11.140   1.2378   11.279   1.1685   33.377   1.8054   33.584   1.6968 -0.2070389 2.477639 
1 1 1   11   14   24 o   41.900   1.3763   17.529   0.8157   17.775   1.8716   17.339   1.4458   42.160   2.1640   41.640   1.7012 0.5199318 2.752690 
1 1 1   11   14   25 o   52.188   1.3635   27.209   1.0230   26.489   1.9607   27.994   2.1389   51.467   1.8708   52.909   1.9841 -1.442051 2.726986 
1 1 1   11   14   26 o   16.179   2.5587   2.6136   0.6499   2.7529   1.3566   2.4855   1.2477   16.592   3.6801   15.765   3.5560 0.8262901 5.117486 
1 1 1   11   14   27 o   38.800   1.1933   15.065   0.6681   15.418   1.3071   14.695   1.3665   39.266   1.6306   38.334   1.7428 0.9315376 2.386647 
1 1 1   11   14   28 o   7.7697   4.4260   0.6057   0.6788   0.5743   1.4358   0.6338   1.2873   7.5785   6.5996   7.9609   5.8994 -0.3823471 8.851972 
1 1 1   11   14   29 f   35.494   1.5872   12.591   0.8214   13.230   1.6834   11.982   1.6042   36.373   2.2448   34.615   2.2444 1.757641 3.174399 
1 1 1   11   14   30 o   18.927   2.4085   3.6172   0.6926   4.5848   1.4259   2.7034   1.3467   21.412   3.1047   16.442   3.6829 4.970289 4.816948 
1 1 1   11   14   31 o   81.780   1.0227   66.878   1.1932   66.168   2.3766   67.594   2.3964   81.344   1.4479   82.215   1.4447 -0.8718185 2.045396 
1 1 1   11   14   32 o   32.207   1.6656   10.377   0.7819   10.299   1.6636   10.447   1.4755   32.091   2.4950   32.322   2.2071 -0.2305984 3.331105 
1 1 1   11   14   33 o   50.637   1.1634   25.637   0.8464   25.934   1.7230   25.350   1.6636   50.926   1.6645   50.349   1.6258 0.5768890 2.326766 
1 1 1   11   14   34 o   20.160   2.3350   4.1043   0.7113   3.5748   1.4953   4.5848   1.3566   18.907   3.6097   21.412   2.9629 -2.505119 4.669957 
1 1 1   11   14   35 o   3.8540   5.3896  -0.1415   0.4313   0.5941   0.7526  -1.1289   1.0100   7.7081   3.8968   0.0000   10.050 7.708076 10.77912 
1 1 1   11   14   36 o   12.879   17.663   1.2587   5.0617  -0.9902   7.1792   6.6346   17.161   0.0000   26.794   25.758   23.023 -25.75774 35.32672 
1 1 1   11   15    0 o   12.106   3.0510   1.4656   0.8318   1.4656   0.8318   1.4656   0.8318   12.106   3.0510   12.106   3.0510 -0.000000 0.000000 
1 1 1   11   15    1 o   34.820   1.6842   12.432   0.7774   10.932   2.0102   13.378   1.2675   33.064   2.9116   36.576   1.6935 -3.512192 3.368323 
1 1 1   11   15    2 o   29.109   1.3731   8.7225   0.5609   6.7138   1.2180   10.437   1.0398   25.911   2.2524   32.307   1.5710 -6.395493 2.746182 
1 1 1   11   15    3 o   55.051   0.8400   30.305   0.6610   30.014   1.3170   30.598   1.3269   54.785   1.1891   55.316   1.1867 -0.5306435 1.679915 
1 1 1   11   15    4 o   23.986   1.5393   5.7658   0.5199   5.6840   1.2675   5.8226   0.8813   23.841   2.5246   24.130   1.7619 -0.2889938 3.078571 
1 1 1   11   15    5 o   30.780   1.3371   9.5458   0.5830   8.9518   1.3269   10.011   1.0398   29.920   2.1409   31.641   1.6025 -1.721172 2.674203 
1 1 1   11   15    6 o   78.899   0.9723   62.255   1.0941   61.910   2.2082   62.593   2.1686   78.683   1.3910   79.116   1.3589 -0.4329987 1.944554 
1 1 1   11   15    7 o   36.127   0.9878   13.083   0.5110   12.546   1.0794   13.566   0.9704   35.421   1.4922   36.832   1.2946 -1.411629 1.975517 
1 1 1   11   15    8 o   30.727   1.0896   9.4809   0.4817   8.8230   1.0100   10.081   0.9209   29.704   1.6541   31.750   1.4186 -2.046431 2.179123 
1 1 1   11   15    9 o   34.650   1.0977   12.002   0.5485   12.101   1.1487   11.913   1.0497   34.786   1.6136   34.515   1.4885 0.2714882 2.195322 
1 1 1   11   15   10 o   2.8582   5.3309  -0.0415   0.4249  -0.4456   0.8912   0.3268   0.8120   0.0000   9.4404   5.7165   4.9549 -5.716462 10.66173 
1 1 1   11   15   11 o   18.232   2.0431   3.4584   0.5345   2.6538   1.2378   4.0699   0.9407   16.291   3.4366   20.174   2.2104 -3.883339 4.086132 
1 1 1   11   15   12 o   39.851   1.8633   15.089   0.9125   18.310   2.9212   13.626   1.3269   42.790   3.2872   36.913   1.7556 5.876637 3.726632 
1 1 1   11   15   13 o   42.922   1.8928   18.430   1.1415   18.468   1.9706   18.379   2.7133   42.974   2.2346   42.871   3.0556 0.1038170 3.785524 
1 1 1   11   15   14 o   45.126   1.3691   20.447   0.8808   19.438   1.9112   21.310   1.6339   44.089   2.1166   46.163   1.7370 -2.073704 2.738106 
1 1 1   11   15   15 o   27.021   1.7881   7.2914   0.7144   7.7437   1.4854   6.8723   1.3764   27.827   2.5519   26.215   2.5055 1.612455 3.576279 
1 1 1   11   15   16 o   49.494   1.0631   24.505   0.7549   24.112   1.5349   24.885   1.4854   49.104   1.5388   49.885   1.4672 -0.7802773 2.126150 
1 1 1   11   15   17 o   34.650   1.4946   11.993   0.7462   12.160   1.6438   11.853   1.3665   34.871   2.2823   34.428   1.9305 0.4429665 2.989221 
1 1 1   11   15   18 o   53.192   1.1792   28.323   0.8956   27.836   1.9013   28.757   1.6933   52.760   1.7721   53.625   1.5563 -0.8656540 2.358418 
1 1 1   11   15   19 f   52.776   1.2836   27.814   0.9669   28.380   2.0993   27.331   1.7923   53.273   1.9352   52.279   1.6870 0.9944458 2.567266 
1 1 1   11   15   20 o   57.449   1.0919   33.013   0.8983   33.431   1.7626   32.579   1.8319   57.819   1.5047   57.078   1.5828 0.7411919 2.183898 
1 1 1   11   15   21 o   15.427   2.3413   2.3737   0.5623   2.8519   1.1982   1.9508   1.0596   16.888   3.2373   13.967   3.3833 2.920536 4.682587 
1 1 1   11   15   22 o   20.360   1.8844   4.1524   0.5768   4.5353   1.1586   3.7728   1.1487   21.296   2.5656   19.424   2.7607 1.872509 3.768800 
1 1 1   11   15   23 o   36.832   1.4392   13.563   0.7686   13.646   1.6042   13.487   1.4755   36.940   2.1110   36.725   1.9567 0.2150803 2.878379 
1 1 1   11   15   24 o   24.159   1.8566   5.8479   0.6619   5.7038   1.4358   5.9711   1.2279   23.883   2.8375   24.436   2.3951 -0.5533371 3.713207 
1 1 1   11   15   25 o   40.849   1.2300   16.692   0.7253   16.171   1.4557   17.210   1.4458   40.213   1.7709   41.485   1.7073 -1.272675 2.459937 
1 1 1   11   15   26 o   45.795   1.3079   20.974   0.8640   21.350   1.7230   20.597   1.7329   46.206   1.8283   45.384   1.8706 0.8216934 2.615735 
1 1 1   11   15   27 o   14.332   3.4577   2.1155   0.7996   2.7826   1.5844   1.4358   1.6141   16.681   4.2162   11.983   5.4814 4.698365 6.915354 
1 1 1   11   15   28 o   25.561   1.7700   6.5578   0.6681   5.9910   1.3665   7.1000   1.3071   24.476   2.6483   26.646   2.3492 -2.169443 3.540060 
1 1 1   11   15   29 o   21.773   2.4789   4.7690   0.8194   4.1095   1.6537   5.4166   1.6240   20.272   3.7348   23.274   3.2605 -3.001726 4.957773 
1 1 1   11   15   30 o   34.255   1.4973   11.734   0.7473   11.744   1.5250   11.724   1.4656   34.270   2.1571   34.241   2.0771 0.2890778E-01 2.994509 
1 1 1   11   15   31 o   7.0189   4.9626  -0.0092   0.5093  -1.1091   0.7922   1.9706   1.4259   0.0000   8.9005   14.038   4.3919 -14.03773 9.925135 
1 1 1   11   15   32 o   37.730   4.6503   14.740   2.5128   16.695   4.2877   11.972   6.0702   40.860   4.9473   34.601   7.8755 6.259483 9.300524 
1 1 1   11   16    0 o   51.149   2.9816   26.162   3.1391   26.162   3.1391   26.162   3.1391   51.149   2.9816   51.149   2.9816 -0.000000 0.000000 
1 1 1   11   16    1 o   31.545   3.3036   12.674   1.0944   4.9413   3.1985   16.695   1.6636   22.229   6.3013   40.860   1.9874 -18.63104 6.607240 
1 1 1   11   16    2 o   61.013   0.8915   37.171   0.7758   38.857   1.6240   35.629   1.4854   62.335   1.2893   59.690   1.2315 2.645504 1.782956 
1 1 1   11   16    3 o   43.438   0.9258   18.863   0.5755   18.993   1.2081   18.745   1.0992   43.581   1.3647   43.296   1.2513 0.2849541 1.851501 
1 1 1   11   16    4 o   9.9765   2.8836   1.0137   0.4782   0.8615   1.0596   1.1388   0.8714   9.2818   4.5785   10.671   3.5068 -1.389596 5.767154 
1 1 1   11   16    5 o   83.083   0.8809   68.999   1.0401   69.713   2.1785   68.346   1.9904   83.494   1.2946   82.672   1.1951 0.8223877 1.761892 
1 1 1   11   16    6 o   32.470   1.2459   10.637   0.5721   9.8232   1.2873   11.289   1.0299   31.342   1.9905   33.599   1.4991 -2.256760 2.491844 
1 1 1   11   16    7 o   3.8218   6.5944   0.2559   0.6824   0.5842   1.4160  -0.0495   1.3170   7.6436   6.4996   0.0000   11.476 7.643572 13.18888 
1 1 1   11   16    8 o   13.511   3.5488   1.8503   0.7454   1.7230   1.9211   1.9310   1.2180   13.126   5.9631   13.896   3.8494 -0.7695513 7.097638 
1 1 1   11   16    9 o   17.276   3.4736   2.9853   0.9672   2.6340   1.8815   3.3569   1.9904   16.230   5.0200   18.322   4.8023 -2.092161 6.947129 
1 1 1   11   16   10 o   29.233   2.0073   8.5562   0.8521   8.4567   1.9310   8.6349   1.5250   29.080   3.1495   29.385   2.4894 -0.3048687 4.014508 
1 1 1   11   16   11 o   31.527   1.8760   9.9050   0.8571   10.259   1.9409   9.6251   1.5349   32.029   2.8987   31.024   2.3822 1.005098 3.751940 
1 1 1   11   16   12 f   44.232   1.2282   19.581   0.7815   19.122   1.6141   20.013   1.5151   43.728   1.8082   44.736   1.6625 -1.007435 2.456303 
1 1 1   11   16   13 o   70.157   1.2378   49.343   1.2093   48.324   2.7826   50.126   2.1389   69.515   1.9734   70.800   1.4948 -1.284424 2.475608 
1 1 1   11   16   14 o   67.079   1.1986   45.003   1.1432   44.907   2.4558   45.086   2.1389   67.013   1.8079   67.146   1.5743 -0.1328583 2.397295 
1 1 1   11   16   15 o   38.117   1.7707   14.566   0.9827   13.398   1.9904   15.705   1.9409   36.603   2.6248   39.630   2.3774 -3.026592 3.541406 
1 1 1   11   16   16 o   4.8496   5.7061  -0.4954   0.5659  -1.7230   1.0497   0.9407   1.2279   0.0000   10.245   9.6991   5.0271 -9.699116 11.41217 
1 1 1   11   16   17 o   24.807   1.6914   6.1698   0.6069   6.0306   1.3863   6.2781   1.0794   24.557   2.6768   25.056   2.0685 -0.4989796 3.382876 
1 1 1   11   16   18 o   55.774   1.1416   31.103   0.9133   31.480   1.8518   30.737   1.8022   56.107   1.6266   55.441   1.6022 0.6657944 2.283196 
1 1 1   11   16   19 o   45.169   1.2101   20.410   0.7870   20.716   1.5448   20.092   1.6042   45.515   1.6665   44.824   1.7551 0.6905670 2.420225 
1 1 1   11   16   20 o   41.077   1.3166   16.856   0.7812   17.488   1.6240   16.270   1.5052   41.818   1.8986   40.336   1.8245 1.482578 2.633196 
1 1 1   11   16   21 o   37.105   1.5409   13.789   0.8254   13.487   1.7725   14.052   1.5448   36.725   2.3388   37.485   2.0068 -0.7605896 3.081744 
1 1 1   11   16   22 o   14.057   3.2418   2.0493   0.7152   3.1589   1.5250   1.0695   1.3467   17.773   3.8690   10.341   5.2026 7.431732 6.483533 
1 1 1   11   16   23 o   22.437   2.1690   5.0271   0.7334   5.1988   1.5448   4.8720   1.3962   22.801   3.1675   22.073   2.9638 0.7282257 4.337929 
1 1 1   11   16   24 o   16.211   2.8995   2.6209   0.7450   3.1193   1.5844   2.1785   1.4061   17.661   4.0265   14.760   4.1734 2.901578 5.799098 
1 1 1   11   16   25 o   11.522   4.2380   1.3576   0.8481   2.0003   1.8121   0.7922   1.5943   14.143   5.3823   8.9005   6.5477 5.242627 8.475943 
1 1 1   11   16   26 o   22.922   2.1307   5.2592   0.7352   5.5552   1.4656   4.9611   1.4755   23.570   2.9272   22.274   3.0968 1.296038 4.261350 
1 1 1   11   16   27 f   30.798   6.5089   9.0658   2.7653   8.2784   4.0402   10.774   8.7636   28.772   6.3256   32.823   11.378 -4.051268 13.01789 
1 1 1   11   17    0 f   0.0000   17.633  -2.9113   3.1094  -2.9113   3.1094  -2.9113   3.1094   0.0000   17.633   0.0000   17.633 -0.000000 0.000000 
1 1 1   11   17    1 o   87.237   1.2763   73.181   1.4522   64.762   2.2577   88.359   4.0699   80.475   1.3908   94.000   2.1405 -13.52488 2.552611 
1 1 1   11   17    2 o   55.239   1.1428   31.515   0.8286   35.005   1.3863   26.330   2.0597   59.165   1.1602   51.313   1.9692 7.851776 2.285572 
1 1 1   11   17    3 o   23.261   1.4633   5.4362   0.4824   5.5652   0.8318   5.2582   1.1487   23.591   1.7016   22.931   2.3811 0.6598587 2.926592 
1 1 1   11   17    4 o   36.443   1.1718   13.332   0.6030   13.695   1.0794   12.873   1.3665   37.007   1.4307   35.879   1.8563 1.127651 2.343673 
1 1 1   11   17    5 o   16.315   2.2634   2.7121   0.5453   2.3964   1.2972   2.9410   0.9407   15.480   3.7385   17.149   2.5528 -1.669133 4.526896 
1 1 1   11   17    6 o   10.023   3.1570   1.0457   0.5297   0.6239   1.0497   1.4755   1.0695   7.8984   5.0380   12.147   3.8060 -4.248417 6.313995 
1 1 1   11   17    7 o   45.563   1.5054   20.660   0.9843   22.082   2.1686   19.478   1.8022   46.992   2.2534   44.134   1.9966 2.857956 3.010712 
1 1 1   11   17    8 o   41.921   1.5296   17.678   0.9123   16.646   2.0201   18.527   1.6636   40.799   2.4048   43.043   1.8909 -2.244026 3.059171 
1 1 1   11   17    9 o   24.143   2.0997   5.8588   0.7491   5.5354   1.6438   6.1296   1.3764   23.528   3.2666   24.758   2.6391 -1.230480 4.199466 
1 1 1   11   17   10 o   34.865   1.6255   12.202   0.8152   11.695   1.7923   12.626   1.4953   34.198   2.5272   35.532   2.0452 -1.334900 3.251086 
1 1 1   11   17   11 o   7.1239   7.7222   0.9276   0.8159  -0.9803   2.2280   2.0300   1.2873   0.0000   14.927   14.248   3.9657 -14.24778 15.44444 
1 1 1   11   17   12 f   15.436   3.3807   2.3150   0.8291   2.9806   2.0201   1.8518   1.4061   17.264   5.0978   13.608   4.4417 3.656582 6.761394 
1 1 1   11   17   13 o   33.936   1.4346   11.520   0.6982   11.487   1.5547   11.546   1.2675   33.892   2.2208   33.980   1.8165 -0.8753967E-01 2.869110 
1 1 1   11   17   14 o   19.026   1.9002   3.6466   0.5381   3.3668   1.1784   3.8817   0.9902   18.349   2.9706   19.702   2.3704 -1.353249 3.800443 
1 1 1   11   17   15 o   45.643   1.3375   20.806   0.8795   20.102   1.6834   21.577   1.8418   44.835   1.8396   46.451   1.9420 -1.616295 2.674941 
1 1 1   11   17   16 o   31.601   2.2561   9.9611   1.0143   10.130   2.4657   9.8430   1.7230   31.828   3.6627   31.374   2.6353 0.4543724 4.512249 
1 1 1   11   17   17 o   27.310   2.4566   7.4131   0.9752   7.7536   2.3370   7.1693   1.6735   27.845   3.9204   26.776   2.9613 1.069632 4.913105 
1 1 1   11   17   18 o   38.643   1.4362   14.931   0.8024   14.893   1.5250   14.972   1.6933   38.592   1.9276   38.694   2.1295 -0.1025047 2.872353 
1 1 1   11   17   19 o   25.839   1.7757   6.6533   0.6775   6.2385   1.2675   7.1297   1.4557   24.977   2.4201   26.702   2.5993 -1.724539 3.551493 
1 1 1   11   17   20 o   14.335   3.4031   2.0487   0.7969   2.6637   1.7329   1.5250   1.4755   16.321   4.6472   12.349   4.9728 3.972021 6.806274 
1 1 1   11   17   21 o   20.850   16.951   0.0000   0.0000  ?   ?    4.3472   9.9420  ?   ?    20.850   16.951      ?      ? 
1 1 1   11   18    0 f   27.288   2.5979   7.4466   1.4854   7.4466   1.4854   7.4466   1.4854   27.288   2.5979   27.288   2.5979 -0.000000 0.000000 
1 1 1   11   18    1 o   18.077   6.5928   3.2760   2.1163   3.0202   4.2877   3.5253   4.1788   17.379   9.6544   18.776   8.9805 -1.396847 13.18554 
1 1 1   11   18    2 o   73.374   1.3053   53.801   1.3697   55.038   2.8420   52.651   2.6439   74.187   1.8913   72.561   1.7996 1.626244 2.610642 
1 1 1   11   18    3 o   48.721   2.0817   23.628   1.4663   25.261   3.2183   22.261   2.6935   50.260   3.1057   47.181   2.7729 3.079212 4.163418 
1 1 1   11   18    4 o   20.378   3.6558   4.0398   1.0001   3.8322   1.4656   4.4858   3.1490   19.576   3.4408   21.180   6.4514 -1.603598 7.311608 
1 1 1   11   18    5 o   30.415   3.3643   9.9618   1.3050   11.447   2.0300   7.2882   3.6540   33.834   2.8776   26.997   6.0823 6.837069 6.728681 
1 1 1   11   18    6 o   28.710   1.4085   8.2255   0.5904   9.0904   1.2378   7.4367   1.1289   30.150   1.9872   27.270   1.9967 2.879978 2.817061 
1 1 1   11   18    7 o   5.0004   8.5531   0.1857   0.8424  -1.5943   2.6836   1.0001   1.2279   0.0000   16.382   10.001   4.9259 -10.00071 17.10613 
1 1 1   11   18    8 o   32.742   2.1486   10.603   1.0156   11.635   2.3964   9.8430   1.7626   34.111   3.3483   31.374   2.6935 2.737051 4.297224 
1 1 1   11   18    9 o   35.516   1.5627   12.642   0.8060   12.051   1.6735   13.190   1.5547   34.715   2.3320   36.318   2.0808 -1.603168 3.125368 
1 1 1   11   18   10 o   39.849   2.0639   16.071   1.0975   16.656   1.7725   15.121   2.8816   40.812   2.1167   38.886   3.5437 1.925880 4.127782 
1 1 1   11   18   11 o   43.672   9.5644   0.0000   0.0000  ?   ?    19.072   9.2687  ?   ?    43.672   9.5644      ?      ? 
1 1 1   12    0    0 o  118.451   2.5638  140.307   6.1395  140.307   6.1395  140.307   6.1395  118.451   2.5638  118.451   2.5638 -0.000000 0.000000 
1 1 1   12    0    1 f   32.184   1.5914   10.358   1.0497   10.358   1.0497   10.358   1.0497   32.184   1.5914   32.184   1.5914 -0.000000 0.000000 
1 1 1   12    0    2 o  183.367   2.4995  336.236   9.2290  336.236   9.2290  336.236   9.2290  183.367   2.4995  183.367   2.4995 -0.000000 0.000000 
1 1 1   12    0    3 o   23.986   1.9632   5.7533   0.9803   5.7533   0.9803   5.7533   0.9803   23.986   1.9632   23.986   1.9632 -0.000000 0.000000 
1 1 1   12    0    4 o   60.530   1.2629   36.639   1.5448   36.639   1.5448   36.639   1.5448   60.530   1.2629   60.530   1.2629 -0.000000 0.000000 
1 1 1   12    0    5 o   31.374   1.6455   9.8430   1.0596   9.8430   1.0596   9.8430   1.0596   31.374   1.6455   31.374   1.6455 -0.000000 0.000000 
1 1 1   12    0    6 o  128.904   1.5311  166.162   3.9709  166.162   3.9709  166.162   3.9709  128.904   1.5311  128.904   1.5311 -0.000000 0.000000 
1 1 1   12    0    7 o   10.148   2.3205   1.0299   0.5248   1.0299   0.5248   1.0299   0.5248   10.148   2.3205   10.148   2.3205 -0.000000 0.000000 
1 1 1   12    0    8 o  137.444   1.6436  188.908   4.5452  188.908   4.5452  188.908   4.5452  137.444   1.6436  137.444   1.6436 -0.000000 0.000000 
1 1 1   12    0    9 o  154.633   1.7670  239.113   5.4958  239.113   5.4958  239.113   5.4958  154.633   1.7670  154.633   1.7670 -0.000000 0.000000 
1 1 1   12    0   10 o   85.989   1.2178   73.941   2.1092   73.941   2.1092   73.941   2.1092   85.989   1.2178   85.989   1.2178 -0.000000 0.000000 
1 1 1   12    0   11 o   96.674   1.2063   93.459   2.3469   93.459   2.3469   93.459   2.3469   96.674   1.2063   96.674   1.2063 -0.000000 0.000000 
1 1 1   12    0   12 o   40.089   1.0845   16.072   0.8813   16.072   0.8813   16.072   0.8813   40.089   1.0845   40.089   1.0845 -0.000000 0.000000 
1 1 1   12    0   13 o  221.661   2.2071  491.337   9.8331  491.337   9.8331  491.337   9.8331  221.661   2.2071  221.661   2.2071 -0.000000 0.000000 
1 1 1   12    0   14 o   56.142   1.0572   31.519   1.1982   31.519   1.1982   31.519   1.1982   56.142   1.0572   56.142   1.0572 -0.000000 0.000000 
1 1 1   12    0   15 o  189.896   2.5794  360.606   9.8628  360.606   9.8628  360.606   9.8628  189.896   2.5794  189.896   2.5794 -0.000000 0.000000 
1 1 1   12    0   16 o  105.011   1.2701  110.273   2.6836  110.273   2.6836  110.273   2.6836  105.011   1.2701  105.011   1.2701 -0.000000 0.000000 
1 1 1   12    0   17 o   25.115   3.7599   6.3078   2.0300   6.3078   2.0300   6.3078   2.0300   25.115   3.7599   25.115   3.7599 -0.000000 0.000000 
1 1 1   12    0   18 o  145.881   1.6369  212.813   4.8027  212.813   4.8027  212.813   4.8027  145.881   1.6369  145.881   1.6369 -0.000000 0.000000 
1 1 1   12    0   19 o   51.956   1.0659   26.994   1.1190   26.994   1.1190   26.994   1.1190   51.956   1.0659   51.956   1.0659 -0.000000 0.000000 
1 1 1   12    0   20 o   98.551   1.2927   97.123   2.5647   97.123   2.5647   97.123   2.5647   98.551   1.2927   98.551   1.2927 -0.000000 0.000000 
1 1 1   12    0   21 o   32.168   1.3123   10.348   0.8615   10.348   0.8615   10.348   0.8615   32.168   1.3123   32.168   1.3123 -0.000000 0.000000 
1 1 1   12    0   22 o  100.294   1.3242  100.589   2.6736  100.589   2.6736  100.589   2.6736  100.294   1.3242  100.294   1.3242 -0.000000 0.000000 
1 1 1   12    0   23 o   52.956   3.0976   28.044   3.3767   28.044   3.3767   28.044   3.3767   52.956   3.0976   52.956   3.0976 -0.000000 0.000000 
1 1 1   12    0   24 o  106.574   3.2625  113.581   7.0604  113.581   7.0604  113.581   7.0604  106.574   3.2625  106.574   3.2625 -0.000000 0.000000 
1 1 1   12    0   25 o  230.173   5.0639  529.799   23.568  529.799   23.568  529.799   23.568  230.173   5.0639  230.173   5.0639 -0.000000 0.000000 
1 1 1   12    0   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   27 o   0.0000   8.0843  -2.5251   0.6536  -2.5251   0.6536  -2.5251   0.6536   0.0000   8.0843   0.0000   8.0843 -0.000000 0.000000 
1 1 1   12    0   28 o  164.690   1.8446  271.227   6.1098  271.227   6.1098  271.227   6.1098  164.690   1.8446  164.690   1.8446 -0.000000 0.000000 
1 1 1   12    0   29 o   0.0000   6.8221  -1.1289   0.4654  -1.1289   0.4654  -1.1289   0.4654   0.0000   6.8221   0.0000   6.8221 -0.000000 0.000000 
1 1 1   12    0   30 o   61.568   3.1521   37.906   3.9808   37.906   3.9808   37.906   3.9808   61.568   3.1521   61.568   3.1521 -0.000000 0.000000 
1 1 1   12    0   31 o   26.571   1.7149   7.0604   0.9407   7.0604   0.9407   7.0604   0.9407   26.571   1.7149   26.571   1.7149 -0.000000 0.000000 
1 1 1   12    0   32 o   13.896   2.6958   1.9310   0.8219   1.9310   0.8219   1.9310   0.8219   13.896   2.6958   13.896   2.6958 -0.000000 0.000000 
1 1 1   12    0   33 o   66.023   1.2996   43.590   1.7329   43.590   1.7329   43.590   1.7329   66.023   1.2996   66.023   1.2996 -0.000000 0.000000 
1 1 1   12    0   34 o  189.361   2.1062  358.576   8.0209  358.576   8.0209  358.576   8.0209  189.361   2.1062  189.361   2.1062 -0.000000 0.000000 
1 1 1   12    0   35 o   48.801   2.5316   23.815   2.5350   23.815   2.5350   23.815   2.5350   48.801   2.5316   48.801   2.5316 -0.000000 0.000000 
1 1 1   12    0   36 o   91.890   1.5601   84.438   2.8915   84.438   2.8915   84.438   2.8915   91.890   1.5601   91.890   1.5601 -0.000000 0.000000 
1 1 1   12    0   37 o   32.014   1.8781   10.249   1.2378   10.249   1.2378   10.249   1.2378   32.014   1.8781   32.014   1.8781 -0.000000 0.000000 
1 1 1   12    0   38 o   88.083   1.4164   77.585   2.5152   77.585   2.5152   77.585   2.5152   88.083   1.4164   88.083   1.4164 -0.000000 0.000000 
1 1 1   12    0   39 o   44.156   2.6772   19.498   2.4360   19.498   2.4360   19.498   2.4360   44.156   2.6772   44.156   2.6772 -0.000000 0.000000 
1 1 1   12    0   40 o   30.768   3.7323   9.4667   2.4360   9.4667   2.4360   9.4667   2.4360   30.768   3.7323   30.768   3.7323 -0.000000 0.000000 
1 1 1   12    0   41 o   57.182   2.3086   32.698   2.6935   32.698   2.6935   32.698   2.6935   57.182   2.3086   57.182   2.3086 -0.000000 0.000000 
1 1 1   12    0   42 o   92.967   2.1429   86.428   4.0303   86.428   4.0303   86.428   4.0303   92.967   2.1429   92.967   2.1429 -0.000000 0.000000 
1 1 1   12    0   43 o   31.358   3.7965   9.8331   2.5251   9.8331   2.5251   9.8331   2.5251   31.358   3.7965   31.358   3.7965 -0.000000 0.000000 
1 1 1   12    0   44 o   27.774   4.1316   7.7140   2.4657   7.7140   2.4657   7.7140   2.4657   27.774   4.1316   27.774   4.1316 -0.000000 0.000000 
1 1 1   12    0   45 o  126.308   2.2612  159.538   5.7632  159.538   5.7632  159.538   5.7632  126.308   2.2612  126.308   2.2612 -0.000000 0.000000 
1 1 1   12    0   46 o   88.498   2.3085   78.318   4.1392   78.318   4.1392   78.318   4.1392   88.498   2.3085   88.498   2.3085 -0.000000 0.000000 
1 1 1   12    0   47 o   40.336   4.3335   16.270   3.6837   16.270   3.6837   16.270   3.6837   40.336   4.3335   40.336   4.3335 -0.000000 0.000000 
1 1 1   12    0   48 o   0.0000   21.250  -4.6640   4.5155  -4.6640   4.5155  -4.6640   4.5155   0.0000   21.250   0.0000   21.250 -0.000000 0.000000 
1 1 1   12    0   49 o   48.730   3.6151   23.746   3.6540   23.746   3.6540   23.746   3.6540   48.730   3.6151   48.730   3.6151 -0.000000 0.000000 
1 1 1   12    0   50 o   8.2059   11.696   0.6734   3.2876   0.6734   3.2876   0.6734   3.2876   8.2059   11.696   8.2059   11.696 -0.000000 0.000000 
1 1 1   12    0   51 o   54.048   3.5994   29.212   4.0204   29.212   4.0204   29.212   4.0204   54.048   3.5994   54.048   3.5994 -0.000000 0.000000 
1 1 1   12    1    0 o   67.242   1.3415   45.214   1.8220   45.214   1.8220   45.214   1.8220   67.242   1.3415   67.242   1.3415 -0.000000 0.000000 
1 1 1   12    1    1 f   76.744   0.9698   58.884   1.0618   59.830   2.1587   57.969   2.0894   77.350   1.3831   76.137   1.3600 1.212906 1.939696 
1 1 1   12    1    2 o   42.743   0.8840   18.267   0.5421   18.488   1.0992   18.052   1.0695   42.997   1.2597   42.488   1.2404 0.5096855 1.767938 
1 1 1   12    1    3 o   91.568   1.0189   83.967   1.3251   81.239   2.7529   86.498   2.5548   90.133   1.5144   93.004   1.3635 -2.871170 2.037777 
1 1 1   12    1    4 o  124.776   1.0751  155.690   1.9087  155.745   3.8322  155.636   3.8025  124.798   1.5260  124.754   1.5148 0.4364777E-01 2.150223 
1 1 1   12    1    5 o  166.684   1.4674  277.797   3.4800  281.357   7.0604  274.336   6.8624  167.737   2.0916  165.631   2.0588 2.106018 2.934836 
1 1 1   12    1    6 o   66.863   0.8791   44.611   0.8366   46.927   1.7725   42.541   1.5844   68.504   1.2818   65.223   1.2035 3.280388 1.758202 
1 1 1   12    1    7 o   9.5036   2.0966   0.9162   0.3215   0.7427   0.6635   1.0794   0.6239   8.6179   3.2402   10.389   2.6615 -1.771345 4.193133 
1 1 1   12    1    8 o  103.071   1.0265  106.017   1.4958  109.313   3.2480  103.203   2.7727  104.553   1.5419  101.589   1.3556 2.963882 2.053086 
1 1 1   12    1    9 o   33.076   0.9055   11.245   0.4158   14.606   0.8219   7.8031   0.8417   38.218   1.0606   27.934   1.4680 10.28384 1.811044 
1 1 1   12    1   10 o   67.941   0.8302   46.157   0.8044   45.957   1.5844   46.363   1.6339   67.792   1.1587   68.090   1.1894 -0.2987900 1.660485 
1 1 1   12    1   11 o   84.123   0.7815   70.759   0.9355   71.287   1.9013   70.248   1.8418   84.432   1.1185   83.814   1.0917 0.6179962 1.562941 
1 1 1   12    1   12 o   84.320   0.8501   71.150   1.0199   68.406   2.0597   73.842   2.0201   82.708   1.2359   85.932   1.1675 -3.223701 1.700156 
1 1 1   12    1   13 o  255.982   1.8587  655.250   6.7631  658.965   13.606  651.578   13.447  256.703   2.6366  255.260   2.6206 1.442917 3.717419 
1 1 1   12    1   14 o   68.963   0.8264   47.584   0.8112   46.809   1.6735   48.314   1.5745   68.417   1.2123   69.508   1.1235 -1.091286 1.652845 
1 1 1   12    1   15 o   83.603   0.8778   69.859   1.0419   69.188   1.9805   70.604   2.1983   83.179   1.1821   84.026   1.2981 -0.8468933 1.755672 
1 1 1   12    1   16 o  139.290   1.1582  194.018   2.2949  193.760   4.5947  194.275   4.5848  139.198   1.6408  139.383   1.6351 -0.1848297 2.316380 
1 1 1   12    1   17 o   52.189   0.7439   27.238   0.5545   27.350   1.0992   27.123   1.1190   52.298   1.0405   52.079   1.0634 0.2182045 1.487813 
1 1 1   12    1   18 o   28.561   0.9696   8.1464   0.4005   8.7933   0.8318   7.5456   0.7724   29.654   1.3708   27.469   1.3717 2.184244 1.939248 
1 1 1   12    1   19 o  152.740   1.2572  233.278   2.7211  232.944   5.1790  233.647   5.7335  152.625   1.6873  152.855   1.8641 -0.2301636 2.514328 
1 1 1   12    1   20 o   65.270   0.9140   42.697   0.8491   46.987   1.7032   38.431   1.6933   68.547   1.2313   61.993   1.3510 6.554070 1.827935 
1 1 1   12    1   21 o   8.5532   2.4687   0.7332   0.3589   0.7922   0.7130   0.6734   0.7229   8.9005   3.3680   8.2059   3.6104 0.6946449 4.937437 
1 1 1   12    1   22 o   76.160   0.8235   58.004   0.8937   57.919   1.7923   58.088   1.7824   76.105   1.1686   76.215   1.1605 -0.1105118 1.646920 
1 1 1   12    1   23 o   42.023   3.0046   17.608   1.8265   17.290   3.1985   18.032   4.2580   41.581   3.6830   42.464   4.7482 -0.8836670 6.009136 
1 1 1   12    1   24 o   34.500   5.5261   11.563   2.8604   19.052   7.0307   6.4267   4.8225   43.649   7.4226   25.351   8.1889 18.29800 11.05226 
1 1 1   12    1   25 o  151.403   2.5463  228.845   5.4963  221.774   10.378  236.806   11.685  148.921   3.4445  153.885   3.7509 -4.964188 5.092507 
1 1 1   12    1   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   27 o   53.195   0.8596   28.198   0.6482   29.559   1.4259   27.063   1.1883   54.368   1.2959   52.022   1.1298 2.345524 1.719293 
1 1 1   12    1   28 f   51.817   0.8616   26.852   0.6387   27.123   1.2675   26.578   1.2873   52.079   1.2030   51.554   1.2337 0.5255394 1.723181 
1 1 1   12    1   29 o   22.207   1.3974   4.9347   0.4580   5.2384   0.9209   4.6343   0.9110   22.887   1.9304   21.527   2.0211 1.360008 2.794878 
1 1 1   12    1   30 o   64.241   1.1941   41.248   1.0986   39.521   2.1488   43.056   2.2478   62.865   1.6864   65.617   1.6911 -2.751476 2.388265 
1 1 1   12    1   31 o   66.490   1.2242   44.211   1.1659   44.333   2.3073   44.086   2.3568   66.583   1.7106   66.397   1.7517 0.1861649 2.448386 
1 1 1   12    1   32 o   73.162   0.9262   53.537   0.9629   53.334   2.0300   53.721   1.8319   73.030   1.3768   73.294   1.2392 -0.2639313 1.852413 
1 1 1   12    1   33 o   70.164   0.8412   49.227   0.8416   48.987   1.6636   49.472   1.7032   69.991   1.1785   70.337   1.2005 -0.3457794 1.682304 
1 1 1   12    1   34 o   46.107   1.1604   21.244   0.7686   20.874   1.4755   21.647   1.6042   45.688   1.5871   46.526   1.6932 -0.8376007 2.320730 
1 1 1   12    1   35 o  174.400   1.5065  304.163   3.7381  305.667   7.4466  302.647   7.5060  174.833   2.1168  173.968   2.1441 0.8658905 3.012978 
1 1 1   12    1   36 o   39.376   1.2453   15.575   0.6972   16.200   1.2774   14.824   1.5349   40.250   1.5568   38.502   1.9442 1.747822 2.490632 
1 1 1   12    1   37 o   38.635   1.2430   14.950   0.6926   15.547   1.3467   14.319   1.4259   39.429   1.6723   37.840   1.8395 1.589104 2.486001 
1 1 1   12    1   38 o   56.173   1.1580   31.553   0.9332   31.480   1.8518   31.628   1.8815   56.107   1.6266   56.239   1.6486 -0.1322136 2.315962 
1 1 1   12    1   39 o   61.681   1.0855   38.064   0.9581   39.530   1.9112   36.589   1.9211   62.873   1.5019   60.489   1.5676 2.384048 2.170994 
1 1 1   12    1   40 o   33.063   1.5649   10.939   0.7537   11.101   1.4458   10.764   1.5745   33.318   2.1033   32.808   2.3176 0.5091515 3.129733 
1 1 1   12    1   41 o   84.302   1.1497   71.058   1.3835   70.337   2.7232   71.802   2.8123   83.867   1.6081   84.736   1.6435 -0.8692322 2.299349 
1 1 1   12    1   42 o   30.001   2.7558   8.9986   1.2448   9.1498   2.5350   8.8527   2.4459   30.249   3.9344   29.754   3.8599 0.4951019 5.511657 
1 1 1   12    1   43 o   58.105   1.1999   33.766   0.9999   34.015   1.9706   33.510   2.0300   58.322   1.6656   57.888   1.7276 0.4345779 2.399769 
1 1 1   12    1   44 o   30.870   2.6922   9.4846   1.2385   7.7140   2.3073   11.536   2.6736   27.774   3.8823   33.965   3.7310 -6.191090 5.384443 
1 1 1   12    1   45 o   23.573   3.5631   5.5480   1.3045   4.3967   2.4558   6.8525   2.7826   20.968   5.2090   26.177   4.8631 -5.208977 7.126267 
1 1 1   12    1   46 o   78.623   1.7189   61.798   1.9401   60.712   3.8025   62.930   3.9610   77.918   2.4030   79.328   2.4585 -1.410622 3.437825 
1 1 1   12    1   47 o   40.609   2.5408   16.500   1.5216   16.814   2.9707   16.171   3.1193   41.005   3.4751   40.213   3.7075 0.7925034 5.081557 
1 1 1   12    1   48 o   33.500   3.1600   11.235   1.5941   10.259   3.1589   12.229   3.2183   32.029   4.6008   34.971   4.3330 -2.941154 6.319933 
1 1 1   12    1   49 o   32.115   3.4693   10.325   1.6932   11.229   3.4163   9.4370   3.3569   33.510   4.7595   30.720   5.0489 2.790503 6.938563 
1 1 1   12    1   50 f   51.089   2.3463   26.088   1.7487   25.618   3.3965   26.588   3.6045   50.614   3.2509   51.564   3.3841 -0.9497566 4.692643 
1 1 1   12    1   51 o   46.538   2.8110   21.733   1.9209   19.557   3.8817   23.865   3.8025   44.224   4.1903   48.852   3.7481 -4.628029 5.621981 
1 1 1   12    2    0 o  119.798   1.7438  143.516   4.2085  143.516   4.2085  143.516   4.2085  119.798   1.7438  119.798   1.7438 -0.000000 0.000000 
1 1 1   12    2    1 o  103.228   0.9837  106.559   1.4457  106.441   2.8717  106.679   2.9113  103.170   1.3825  103.285   1.3999 -0.1151199 1.967443 
1 1 1   12    2    2 o   34.751   0.8819   12.120   0.4350   11.625   0.9506   12.536   0.8021   34.096   1.3667   35.407   1.1151 -1.310768 1.763875 
1 1 1   12    2    3 o   77.898   1.0465   60.151   1.1446   55.850   2.0300   65.712   2.6241   74.733   1.3460   81.063   1.6027 -6.330589 2.092988 
1 1 1   12    2    4 o  113.852   1.2087  129.619   1.9606  130.058   3.9511  129.187   3.8916  114.043   1.7193  113.660   1.6993 0.3826981 2.417333 
1 1 1   12    2    5 o  100.015   1.1227   99.682   1.5953   92.142   3.0004  108.243   3.4064   95.991   1.5504  104.040   1.6244 -8.049423 2.245499 
1 1 1   12    2    6 o  110.595   1.1171  122.378   1.7557  120.582   3.6342  124.057   3.3965  109.810   1.6425  111.381   1.5144 -1.571388 2.234113 
1 1 1   12    2    7 o  106.677   1.0782  113.735   1.6307  112.650   3.0796  114.957   3.4658  106.137   1.4410  107.218   1.6043 -1.081421 2.156422 
1 1 1   12    2    8 o   36.562   0.9108   13.452   0.4753   15.289   0.9407   11.576   0.9605   39.102   1.1850   34.023   1.3835 5.078159 1.821566 
1 1 1   12    2    9 o  136.210   1.5654  185.509   3.0396  189.710   6.1494  181.402   6.0108  137.735   2.2145  134.686   2.2132 3.049728 3.130884 
1 1 1   12    2   10 o  146.542   1.4228  214.834   2.9546  213.179   6.2484  216.318   5.6048  146.007   2.1243  147.077   1.8932 -1.071045 2.845507 
1 1 1   12    2   11 o   72.011   1.0412   51.919   1.0694   54.691   2.1191   49.096   2.1587   73.953   1.4191   70.069   1.5239 3.884720 2.082323 
1 1 1   12    2   12 o   59.318   0.7871   35.203   0.6655   35.758   1.2972   34.619   1.3665   59.798   1.0750   58.838   1.1500 0.9598961 1.574235 
1 1 1   12    2   13 o   49.359   0.8342   24.644   0.5732   26.657   1.0398   22.171   1.2774   51.631   0.9973   47.087   1.3375 4.544079 1.668338 
1 1 1   12    2   14 o   70.668   0.7377   49.933   0.7425   50.641   1.5052   49.245   1.4656   71.162   1.0498   70.175   1.0366 0.9878769 1.475322 
1 1 1   12    2   15 o   56.146   0.6985   31.523   0.5594   31.391   1.1091   31.658   1.1289   56.027   0.9812   56.265   0.9944 -0.2380943 1.396954 
1 1 1   12    2   16 o   65.952   0.8626   43.496   0.8120   43.630   1.6240   43.363   1.6240   66.053   1.2181   65.850   1.2218 0.2026978 1.725231 
1 1 1   12    2   17 o  137.555   1.1034  189.182   2.1582  191.621   4.3868  186.819   4.2481  138.427   1.5755  136.682   1.5453 1.745743 2.206859 
1 1 1   12    2   18 o   79.035   1.0809   62.135   1.2022   59.226   2.1587   65.792   2.7133   76.959   1.3900   81.112   1.6556 -4.153397 2.161750 
1 1 1   12    2   19 o   95.426   0.9080   91.084   1.2319   91.815   2.3964   90.310   2.5350   95.820   1.2424   95.032   1.3245 0.7886505 1.816036 
1 1 1   12    2   20 o   41.771   0.8349   17.449   0.4999   17.408   1.0199   17.488   0.9803   41.723   1.2049   41.818   1.1562 -0.9482574E-01 1.669859 
1 1 1   12    2   21 o   20.785   1.6251   4.3300   0.5025   3.8718   1.0001   4.7928   1.0100   19.677   2.3956   21.892   2.1966 -2.215389 3.250232 
1 1 1   12    2   22 o   39.732   1.3667   15.826   0.7770   16.230   1.4358   15.349   1.6933   40.287   1.7443   39.177   2.1046 1.109074 2.733435 
1 1 1   12    2   23 o   54.257   4.3162   29.509   3.4304   39.620   7.3971   20.765   6.3970   62.944   5.6246   45.569   6.5485 17.37503 8.632419 
1 1 1   12    2   24 o  148.566   2.7454  218.452   5.5729  208.347   9.3281  233.449   13.844  144.342   3.1959  152.790   4.4650 -8.448273 5.490879 
1 1 1   12    2   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2   26 o  111.239   1.3296  123.743   2.1092  126.325   4.2382  121.186   4.1986  112.394   1.8699  110.084   1.8908 2.310036 2.659213 
1 1 1   12    2   27 o   63.857   0.8231   40.770   0.7499   40.313   1.4755   41.244   1.5250   63.492   1.1515   64.221   1.1765 -0.7288399 1.646227 
1 1 1   12    2   28 o   46.584   0.8386   21.701   0.5594   21.736   1.1289   21.666   1.1091   46.622   1.1954   46.547   1.1765 0.7440186E-01 1.677184 
1 1 1   12    2   29 o  124.088   1.4606  153.954   2.5841  156.458   5.2384  151.517   5.0997  125.083   2.0767  123.092   2.0544 1.991051 2.921162 
1 1 1   12    2   30 o   79.336   1.1231   63.214   1.2615   59.028   2.6637   66.980   2.3964   76.830   1.7144   81.841   1.4512 -5.011391 2.246133 
1 1 1   12    2   31 o  183.452   1.6338  336.548   4.2655  335.820   8.5359  337.276   8.5260  183.254   2.3144  183.651   2.3068 -0.3967285 3.267628 
1 1 1   12    2   32 o   21.824   1.8767   4.7597   0.6120   4.7036   1.1586   4.8225   1.2972   21.688   2.5241   21.960   2.7779 -0.2722435 3.753386 
1 1 1   12    2   33 o   82.786   1.1215   68.478   1.3200   67.475   2.4954   69.604   2.8024   82.143   1.5051   83.429   1.6629 -1.285858 2.242943 
1 1 1   12    2   34 o   89.873   1.1193   80.711   1.4275   81.764   3.0499   79.784   2.6836   90.424   1.6710   89.322   1.4898 1.101822 2.238692 
1 1 1   12    2   35 o   62.759   1.2922   39.387   1.1635   39.521   2.3172   39.253   2.3370   62.865   1.8167   62.652   1.8381 0.2130089 2.584360 
1 1 1   12    2   36 o   62.833   1.1442   39.479   1.0298   39.867   2.0696   39.095   2.0498   63.140   1.6182   62.526   1.6182 0.6146355 2.288464 
1 1 1   12    2   37 o   30.371   1.5049   9.2243   0.6671   9.2290   1.2774   9.2191   1.3962   30.379   2.0343   30.363   2.2182 0.1630211E-01 3.009806 
1 1 1   12    2   38 o   36.282   1.4170   13.193   0.7448   13.952   1.4557   12.398   1.5250   37.353   1.9002   35.211   2.1027 2.142502 2.834095 
1 1 1   12    2   39 o   2.3862   4.4642  -0.1089   0.3100  -0.3961   0.5743   0.2278   0.6734   0.0000   7.5785   4.7724   4.7204 -4.772371 8.928366 
1 1 1   12    2   40 o   70.897   1.5180   50.270   1.5448   51.403   3.0896   49.136   3.0896   71.696   2.1232   70.097   2.1702 1.599266 3.036041 
1 1 1   12    2   41 o   14.579   3.1422   2.2940   0.6953   3.1886   1.3071   1.2774   1.4854   17.857   3.3465   11.302   5.3193 6.554322 6.284432 
1 1 1   12    2   42 o   23.916   2.0634   5.7716   0.7294   6.2979   1.3665   5.1691   1.5646   25.096   2.5891   22.736   3.2137 2.360119 4.126887 
1 1 1   12    2   43 o   52.471   1.2794   27.517   0.9639   27.133   1.8518   27.935   2.0102   52.089   1.7482   52.853   1.8686 -0.7643204 2.558874 
1 1 1   12    2   44 o   51.210   1.3681   26.307   1.0027   27.568   1.9112   24.914   2.1092   52.506   1.7895   49.914   2.0699 2.591141 2.736191 
1 1 1   12    2   45 o   34.072   1.6880   11.597   0.8398   11.328   1.6042   11.893   1.7626   33.658   2.3042   34.486   2.4673 -0.8283043 3.375958 
1 1 1   12    2   46 o   35.571   1.6483   12.673   0.8520   13.012   1.6240   12.299   1.7923   36.072   2.1849   35.070   2.4685 1.002190 3.296560 
1 1 1   12    2   47 f   33.455   1.7604   11.158   0.8596   10.625   1.6042   11.774   1.8518   32.596   2.3742   34.313   2.5998 -1.716759 3.520787 
1 1 1   12    2   48 o   84.677   1.2527   71.721   1.5143   72.456   2.9608   70.951   3.0995   85.121   1.7218   84.232   1.8202 0.8887711 2.505487 
1 1 1   12    2   49 o   58.037   1.4599   33.681   1.2146   33.648   2.3073   33.718   2.5647   58.007   1.9558   58.067   2.1679 -0.5971909E-01 2.919786 
1 1 1   12    2   50 o   20.925   2.6689   4.3640   0.8553   3.5550   1.6042   5.2879   1.8319   18.855   3.8592   22.995   3.6876 -4.140789 5.337748 
1 1 1   12    2   51 o   10.472   8.1202   1.1188   1.8455   0.7526   3.5946   1.5052   3.7926   8.6752   12.175   12.269   10.748 -3.593366 16.24041 
1 1 1   12    3    0 o   9.6991   3.1990   0.9407   0.7229   0.9407   0.7229   0.9407   0.7229   9.6991   3.1990   9.6991   3.1990 -0.000000 0.000000 
1 1 1   12    3    1 o   36.987   1.1378   13.685   0.6036   13.606   1.2972   13.754   1.1289   36.886   1.7184   37.087   1.4919 -0.2007980 2.275663 
1 1 1   12    3    2 o   71.067   1.1896   50.561   1.2078   52.611   2.3766   48.443   2.4558   72.534   1.6202   69.601   1.7424 2.933075 2.379256 
1 1 1   12    3    3 o  118.506   1.6113  140.870   2.7145  129.840   5.5453  151.447   5.3176  113.948   2.4079  123.064   2.1419 -9.116463 3.222624 
1 1 1   12    3    4 o   43.806   1.2469   19.205   0.7871   19.904   1.5547   18.488   1.5943   44.614   1.7096   42.997   1.8156 1.616283 2.493833 
1 1 1   12    3    5 o   36.961   1.7340   13.114   0.8581   11.497   1.3368   16.012   2.3964   33.907   1.9171   40.015   2.8900 -6.108459 3.468046 
1 1 1   12    3    6 o   29.408   0.9980   8.5153   0.4161   9.8034   0.9803   7.5654   0.7229   31.310   1.5282   27.505   1.2841 3.805010 1.996084 
1 1 1   12    3    7 o   14.087   1.5504   2.0148   0.3234   2.8024   0.6833   1.3071   0.6139   16.740   1.9296   11.433   2.4273 5.307389 3.100837 
1 1 1   12    3    8 o   84.082   0.9425   70.698   1.1275   70.703   2.1785   70.693   2.3370   84.085   1.2856   84.079   1.3784 0.5882263E-02 1.884906 
1 1 1   12    3    9 o  107.568   1.1549  115.710   1.7698  115.769   3.4955  115.650   3.5847  107.596   1.6123  107.541   1.6539 0.5522919E-01 2.309771 
1 1 1   12    3   10 o   87.246   1.1394   76.097   1.4173   75.367   2.7529   76.872   2.9212   86.814   1.5713   87.677   1.6504 -0.8626022 2.278727 
1 1 1   12    3   11 o   74.846   0.9204   55.961   0.9814   58.068   2.0399   54.008   1.8914   76.202   1.3269   73.490   1.2757 2.712219 1.840718 
1 1 1   12    3   12 o   33.722   0.9272   11.376   0.4505   11.111   0.9110   11.635   0.8912   33.332   1.3396   34.111   1.2823 -0.7781792 1.854415 
1 1 1   12    3   13 o   43.642   1.0067   19.033   0.6301   18.716   1.2081   19.379   1.3170   43.261   1.3744   44.022   1.4713 -0.7601242 2.013399 
1 1 1   12    3   14 o   41.812   0.8869   17.483   0.5322   17.408   1.0695   17.557   1.0596   41.723   1.2625   41.901   1.2458 -0.1776237 1.773704 
1 1 1   12    3   15 o   92.837   1.1125   86.164   1.4723   84.973   2.8816   87.409   3.0103   92.181   1.5500   93.493   1.5963 -1.311974 2.225005 
1 1 1   12    3   16 o   54.254   0.6971   29.436   0.5396   29.321   1.0893   29.549   1.0695   54.149   0.9966   54.359   0.9750 -0.2098961 1.394212 
1 1 1   12    3   17 o  137.217   1.1667  188.281   2.2775  186.373   4.5353  190.205   4.5749  136.519   1.6511  137.915   1.6487 -1.396423 2.333323 
1 1 1   12    3   18 o  106.202   1.0736  112.790   1.6239  113.056   3.2282  112.521   3.2678  106.328   1.5074  106.076   1.5293 0.2517471 2.147282 
1 1 1   12    3   19 o  159.378   1.3933  254.077   3.1509  252.551   6.5752  255.482   6.0504  158.919   2.0554  159.838   1.8816 -0.9195557 2.786607 
1 1 1   12    3   20 o   96.234   0.9897   92.465   1.3526   89.488   2.5647   95.786   2.8618   94.598   1.3460   97.870   1.4513 -3.272186 1.979380 
1 1 1   12    3   21 o   81.341   1.2021   66.075   1.3941   73.298   2.9014   59.395   2.6836   85.614   1.6780   77.068   1.7218 8.546104 2.404235 
1 1 1   12    3   22 o  111.590   3.1890  124.523   7.2189  124.523   7.2189  ?   ?   111.590   3.1890  ?   ?       ?      ? 
1 1 1   12    3   23 o  110.192   3.8248  121.423   8.5755  121.423   8.5755  ?   ?   110.192   3.8248  ?   ?       ?      ? 
1 1 1   12    3   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3   25 o   84.463   1.3971   71.337   1.6882   71.941   3.4064   70.743   3.3470   84.818   1.9849   84.109   1.9667 0.7092972 2.794202 
1 1 1   12    3   26 o   99.789   1.1035   99.575   1.5695   98.202   3.1193  100.965   3.1589   99.097   1.5615  100.481   1.5598 -1.384300 2.207093 
1 1 1   12    3   27 o   41.369   1.1292   17.102   0.6725   16.725   1.2972   17.507   1.3962   40.896   1.5564   41.842   1.6365 -0.9454994 2.258382 
1 1 1   12    3   28 o  126.592   1.2592  160.255   2.2701  160.429   4.5551  160.082   4.5254  126.660   1.7856  126.524   1.7759 0.1368942 2.518347 
1 1 1   12    3   29 o   30.939   1.5031   9.6520   0.6732   11.120   1.3269   8.1398   1.3665   33.347   1.9335   28.530   2.3020 4.816971 3.006270 
1 1 1   12    3   30 o  113.836   1.3118  129.516   2.1268  127.097   4.1194  132.098   4.3967  112.738   1.8124  114.934   1.8970 -2.196465 2.623665 
1 1 1   12    3   31 o   32.126   1.3642   10.292   0.6368   9.4865   1.2081   11.190   1.3467   30.800   1.9024   33.451   1.9558 -2.650866 2.728444 
1 1 1   12    3   32 o   61.681   1.3802   38.045   1.2229   38.015   2.4360   38.075   2.4558   61.657   1.9448   61.705   1.9589 -0.4816437E-01 2.760312 
1 1 1   12    3   33 o  147.780   1.3968  218.395   2.9385  215.536   5.8721  221.259   5.8820  146.811   1.9864  148.748   1.9642 -1.936523 2.793583 
1 1 1   12    3   34 o   39.404   1.2994   15.530   0.7388   15.586   1.4160   15.468   1.5448   39.480   1.7544   39.329   1.9172 0.1507835 2.598763 
1 1 1   12    3   35 o   74.188   1.1628   54.932   1.2271   56.820   2.6340   53.285   2.2974   75.379   1.7274   72.996   1.5570 2.382576 2.325550 
1 1 1   12    3   36 o   61.575   1.0862   37.721   0.9502   35.312   1.7428   40.610   2.0894   59.424   1.4488   63.726   1.6188 -4.301907 2.172440 
1 1 1   12    3   37 o   58.672   1.1796   34.414   0.9924   33.470   1.9508   35.391   2.0201   57.853   1.6621   59.491   1.6743 -1.637123 2.359175 
1 1 1   12    3   38 o   53.823   1.2076   28.968   0.9322   28.925   1.8022   29.014   1.9310   53.782   1.6502   53.865   1.7636 -0.8279037E-01 2.415213 
1 1 1   12    3   39 o   27.282   1.8919   7.4368   0.7640   6.6346   1.4755   8.2982   1.5844   25.758   2.7204   28.807   2.6300 -3.048885 3.783862 
1 1 1   12    3   40 f   65.473   1.2373   42.855   1.1606   41.976   2.2776   43.769   2.3667   64.789   1.7344   66.158   1.7651 -1.368744 2.474658 
1 1 1   12    3   41 o   87.236   1.5185   76.084   1.8958   73.199   3.7332   79.061   3.8520   85.556   2.1546   88.916   2.1403 -3.359970 3.037001 
1 1 1   12    3   42 o   62.755   1.7347   39.381   1.5695   38.510   3.1193   40.263   3.1589   62.057   2.4643   63.453   2.4421 -1.396484 3.469407 
1 1 1   12    3   43 o   81.342   1.2391   66.162   1.4407   65.247   2.8618   67.089   2.9014   80.776   1.7524   81.908   1.7524 -1.132164 2.478292 
1 1 1   12    3   44 o   49.764   1.3378   24.831   0.9530   25.835   1.8121   23.716   2.0102   50.829   1.7524   48.699   2.0219 2.129169 2.675626 
1 1 1   12    3   45 o   31.726   1.8574   10.056   0.8617   9.9321   1.6042   10.199   1.8617   31.515   2.4499   31.937   2.7925 -0.4213657 3.714842 
1 1 1   12    3   46 o   94.146   1.3203   88.619   1.7738   87.973   3.4559   89.300   3.6441   93.794   1.8246   94.499   1.9088 -0.7047043 2.640582 
1 1 1   12    3   47 o   29.815   1.9512   8.9504   0.8537   10.081   1.6735   7.7734   1.7428   31.750   2.5343   27.881   2.9676 3.869242 3.902445 
1 1 1   12    3   48 o   56.489   1.3606   31.913   1.1014   31.965   2.0993   31.856   2.3172   56.538   1.8270   56.441   2.0167 0.9641266E-01 2.721239 
1 1 1   12    3   49 o   76.534   1.3129   58.553   1.4376   57.246   2.8123   59.919   2.9410   75.661   1.8362   77.408   1.8769 -1.746704 2.625739 
1 1 1   12    3   50 o   37.905   1.7599   14.379   0.9631   14.487   1.7725   14.250   2.1092   38.062   2.2613   37.749   2.6974 0.3134880 3.519856 
1 1 1   12    4    0 o   89.885   2.1608   80.794   3.9313   80.794   3.9313   80.794   3.9313   89.885   2.1608   89.885   2.1608 -0.000000 0.000000 
1 1 1   12    4    1 o   45.047   1.1164   20.308   0.7223   19.835   1.4854   20.755   1.4061   44.536   1.6375   45.558   1.5180 -1.022182 2.232836 
1 1 1   12    4    2 o   57.750   1.2669   33.188   1.0222   32.183   1.7824   34.540   2.3964   56.730   1.5498   58.770   2.0046 -2.040489 2.533823 
1 1 1   12    4    3 o   38.871   1.1437   15.092   0.6384   14.824   1.1982   15.398   1.3665   38.502   1.5258   39.241   1.7042 -0.7387733 2.287438 
1 1 1   12    4    4 o   94.031   1.2785   88.420   1.7137   88.458   3.3173   88.379   3.5451   94.052   1.7473   94.010   1.8669 0.4212189E-01 2.557056 
1 1 1   12    4    5 o   69.564   1.3516   48.589   1.3330   45.987   2.8618   50.859   2.4954   67.814   2.0782   71.315   1.7286 -3.501770 2.703149 
1 1 1   12    4    6 o   15.088   2.4085   2.3168   0.5572   2.6043   1.0199   1.9706   1.2279   16.138   2.8996   14.038   3.8466 2.100214 4.817018 
1 1 1   12    4    7 o   82.652   1.1599   68.299   1.3686   71.555   2.7826   65.148   2.6935   84.590   1.6291   80.714   1.6516 3.875793 2.319838 
1 1 1   12    4    8 o  112.138   1.0282  125.703   1.6405  128.513   3.3569  123.018   3.2084  113.364   1.4711  110.913   1.4370 2.450462 2.056468 
1 1 1   12    4    9 o  151.061   1.3347  228.189   2.8692  229.726   5.7632  226.666   5.7137  151.567   1.8894  150.554   1.8857 1.012787 2.669448 
1 1 1   12    4   10 o   76.606   0.9899   58.697   1.0818   60.692   2.1686   56.711   2.1587   77.905   1.3796   75.307   1.4199 2.598213 1.979769 
1 1 1   12    4   11 o   74.678   0.9548   55.714   1.0080   56.454   2.1983   55.087   1.8617   75.136   1.4489   74.221   1.2437 0.9149475 1.909515 
1 1 1   12    4   12 o   97.491   1.1884   94.702   1.6374   99.361   3.6045   90.825   3.0004   99.680   1.7919   95.302   1.5614 4.377777 2.376736 
1 1 1   12    4   13 o   63.779   1.0511   40.711   0.9498   41.095   1.7626   40.263   2.0597   64.105   1.3604   63.453   1.6028 0.6520882 2.102241 
1 1 1   12    4   14 f   99.274   1.4050   98.387   1.9495   97.182   3.4658   99.935   4.4561   98.581   1.7425   99.968   2.2045 -1.386497 2.809951 
1 1 1   12    4   15 o  132.592   1.3283  175.939   2.5031  172.054   5.1592  179.600   4.8621  131.169   1.9521  134.015   1.8019 -2.845428 2.656579 
1 1 1   12    4   16 o   40.339   1.1843   16.893   0.6301   19.072   1.0596   13.695   1.5547   43.672   1.1967   37.007   2.0441 6.664745 2.368617 
1 1 1   12    4   17 o   12.323   2.0553   1.5253   0.3973   1.4259   0.8417   1.6141   0.7526   11.941   3.1174   12.705   2.6793 -0.7633924 4.110598 
1 1 1   12    4   18 o   25.822   1.2773   6.6660   0.4826   6.8822   0.9803   6.4564   0.9506   26.234   1.8063   25.409   1.8064 0.8245087 2.554559 
1 1 1   12    4   19 o   78.245   0.8779   61.112   0.9718   62.752   2.1092   59.711   1.8022   79.216   1.3203   77.273   1.1575 1.942650 1.755835 
1 1 1   12    4   20 o   13.860   13.717   1.9211   5.6840   1.9211   5.6840  ?   ?    13.860   13.717  ?   ?       ?      ? 
1 1 1   12    4   21 o  125.585   3.5609  157.716   9.0706  157.716   9.0706  ?   ?   125.585   3.5609  ?   ?       ?      ? 
1 1 1   12    4   22 o  152.079   3.9817  231.281   12.269  231.281   12.269  ?   ?   152.079   3.9817  ?   ?       ?      ? 
1 1 1   12    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4   24 o   48.690   1.1995   23.732   0.8392   22.558   1.6933   24.885   1.6636   47.495   1.7504   49.885   1.6405 -2.389687 2.398950 
1 1 1   12    4   25 o  139.867   1.4005  195.711   2.7853  193.028   5.7335  198.246   5.4166  138.934   2.0483  140.800   1.9106 -1.865540 2.801013 
1 1 1   12    4   26 o   83.591   1.0743   69.908   1.2778   70.654   2.4558   69.099   2.6637   84.056   1.4483   83.126   1.5871 0.9299393 2.148610 
1 1 1   12    4   27 o   75.648   1.0337   57.219   1.1161   56.879   2.1884   57.573   2.2776   75.418   1.4372   75.877   1.4863 -0.4581604 2.067474 
1 1 1   12    4   28 o   68.572   0.9956   47.022   0.9754   46.611   1.9508   47.433   1.9508   68.272   1.4140   68.871   1.4020 -0.5992966 1.991239 
1 1 1   12    4   29 o   91.652   1.2935   83.999   1.6932   83.636   3.3569   84.368   3.4163   91.453   1.8173   91.852   1.8412 -0.3997574 2.587011 
1 1 1   12    4   30 o   67.474   1.0140   45.525   0.9778   44.729   1.9409   46.333   1.9706   66.880   1.4356   68.069   1.4324 -1.188736 2.028003 
1 1 1   12    4   31 o   31.773   1.3971   10.099   0.6440   10.150   1.2180   10.041   1.3665   31.859   1.8574   31.688   2.0875 0.1714115 2.794203 
1 1 1   12    4   32 o   43.920   1.2696   19.289   0.8042   19.270   1.5745   19.310   1.6438   43.898   1.7581   43.943   1.8322 -0.4509354E-01 2.539290 
1 1 1   12    4   33 o   20.414   2.2459   4.1543   0.6922   4.0105   1.2675   4.3274   1.5250   20.026   2.9477   20.802   3.3893 -0.7761192 4.491786 
1 1 1   12    4   34 o   62.559   1.1109   39.133   0.9951   38.481   1.9706   39.798   2.0102   62.033   1.5685   63.085   1.5736 -1.052620 2.221807 
1 1 1   12    4   35 o  106.059   1.2296  112.476   1.8584  111.947   3.6441  113.026   3.7926  105.805   1.7083  106.314   1.7690 -0.5088425 2.459171 
1 1 1   12    4   36 o   30.388   1.7670   9.2878   0.7848   10.635   1.5646   7.9318   1.5745   32.612   2.3165   28.163   2.6688 4.448132 3.533954 
1 1 1   12    4   37 o   18.041   2.5437   3.2437   0.7102   2.7331   1.3368   3.8223   1.5151   16.532   3.6420   19.551   3.5520 -3.018795 5.087334 
1 1 1   12    4   38 o  148.637   1.4423  220.906   3.0517  222.675   6.1989  219.190   6.0108  149.223   2.0628  148.051   2.0162 1.172546 2.884505 
1 1 1   12    4   39 o   40.598   1.9011   17.016   1.0483   14.022   2.5251   19.141   1.7923   37.446   3.2322   43.751   2.0025 -6.305126 3.802263 
1 1 1   12    4   40 o   15.811   2.3724   2.4974   0.5855   2.4360   1.1190   2.5647   1.2279   15.608   3.2469   16.015   3.4599 -0.4070883 4.744847 
1 1 1   12    4   41 o  111.080   1.6036  123.381   2.5448  121.671   5.0502  125.117   5.1294  110.304   2.2659  111.856   2.2699 -1.551155 3.207297 
1 1 1   12    4   42 o   44.404   1.2287   19.643   0.7835   18.260   1.4656   21.231   1.6834   42.732   1.6817   46.077   1.7919 -3.345081 2.457467 
1 1 1   12    4   43 o   58.375   1.3524   34.091   1.1337   32.014   2.2478   36.203   2.2875   56.581   1.9527   60.169   1.8717 -3.587753 2.704888 
1 1 1   12    4   44 o   11.351   3.2739   1.2749   0.6097   0.7031   1.0596   2.0498   1.4358   8.3849   4.8915   14.317   4.3528 -5.932183 6.547754 
1 1 1   12    4   45 o   67.557   1.3338   45.612   1.2913   44.224   2.5152   47.076   2.6538   66.501   1.8650   68.612   1.9074 -2.110741 2.667650 
1 1 1   12    4   46 o   50.293   2.3730   25.276   1.7411   27.737   3.5946   22.964   3.3767   52.666   3.3087   47.920   3.4025 4.745152 4.745977 
1 1 1   12    4   47 o   52.359   1.4469   27.418   1.0908   27.509   2.1191   27.321   2.2478   52.449   1.9827   52.269   2.1078 0.1796684 2.893739 
1 1 1   12    4   48 o   47.401   1.5919   22.428   1.0863   21.825   2.0300   23.122   2.3370   46.717   2.1243   48.085   2.3715 -1.368336 3.183867 
1 1 1   12    4   49 o   6.1343   4.5693  -0.3503   0.4258   1.5052   1.1883  -1.3863   0.6635   12.269   4.1432   0.0000   8.1453 12.26852 9.138515 
1 1 1   12    4   50 o   11.313   14.678   2.6969   2.8855  -1.5151   7.9021   5.1195   4.5452   0.0000   28.111   22.626   8.4618 -22.62641 29.35666 
1 1 1   12    5    0 o  119.517   2.6712  142.842   6.4564  142.842   6.4564  142.842   6.4564  119.517   2.6712  119.517   2.6712 -0.000000 0.000000 
1 1 1   12    5    1 o   89.874   1.2793   80.793   1.6400   81.447   3.1886   80.101   3.3767   90.248   1.7496   89.499   1.8670 0.7492371 2.558659 
1 1 1   12    5    2 o   95.763   1.4675   91.261   1.9715   87.864   3.5055   95.628   4.5056   93.736   1.8516   97.789   2.2772 -4.053505 2.934961 
1 1 1   12    5    3 o   51.615   0.8867   26.616   0.6490   26.321   1.1982   26.964   1.4160   51.304   1.1547   51.927   1.3460 -0.6235123 1.773496 
1 1 1   12    5    4 o   60.938   1.5081   37.179   1.3166   37.986   2.5152   36.292   2.7628   61.632   2.0078   60.243   2.2510 1.389378 3.016298 
1 1 1   12    5    5 o   99.738   1.2842   99.514   1.8268  101.777   3.6144   97.202   3.6936  100.884   1.7757   98.591   1.8557 2.293472 2.568440 
1 1 1   12    5    6 o   87.880   1.5279   77.212   1.9178   76.813   3.6837   77.645   4.0006   87.643   2.0769   88.116   2.2415 -0.4732590 3.055835 
1 1 1   12    5    7 o  128.768   1.9077  165.790   3.5096  164.152   6.9119  167.479   7.1297  128.122   2.6696  129.414   2.7259 -1.291946 3.815395 
1 1 1   12    5    8 o   72.273   1.2824   52.188   1.3243   51.087   2.5350   53.394   2.7727   71.475   1.7519   73.071   1.8732 -1.596214 2.564787 
1 1 1   12    5    9 o  108.802   1.1785  118.557   1.8172  115.323   3.8322  121.473   3.4559  107.389   1.7697  110.215   1.5568 -2.825966 2.357019 
1 1 1   12    5   10 o   67.361   0.8232   45.513   0.7847   43.353   1.6636   47.442   1.4854   65.843   1.2514   68.878   1.0699 -3.035667 1.646458 
1 1 1   12    5   11 o   97.363   0.9889   94.796   1.3715   94.627   2.7430   94.964   2.7430   97.277   1.3998   97.450   1.3974 -0.1728973 1.977897 
1 1 1   12    5   12 o  103.139   1.0382  106.386   1.5250  107.837   3.0400  104.926   3.0598  103.845   1.4536  102.433   1.4828 1.411346 2.076462 
1 1 1   12    5   13 o   18.906   1.2222   3.5718   0.3413   3.8520   0.7031   3.3074   0.6635   19.627   1.7161   18.186   1.7408 1.440336 2.444426 
1 1 1   12    5   14 o   44.853   0.8900   20.133   0.5716   20.647   1.1190   19.597   1.1685   45.438   1.2151   44.268   1.3007 1.170097 1.779916 
1 1 1   12    5   15 o   94.244   1.2259   88.825   1.6486   89.369   3.2678   88.270   3.3272   94.535   1.7128   93.952   1.7543 0.5831528 2.451816 
1 1 1   12    5   16 o   81.198   1.1507   65.937   1.3343   67.534   2.6736   64.346   2.6637   82.179   1.6109   80.216   1.6435 1.963463 2.301361 
1 1 1   12    5   17 o   69.997   1.2406   49.016   1.2426   50.146   2.4558   47.858   2.5152   70.814   1.7133   69.180   1.7946 1.633972 2.481101 
1 1 1   12    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5   19 f  135.631   2.7951  184.186   5.3289  185.928   9.5657  181.996   12.031  136.355   3.4637  134.906   4.3878 1.449249 5.590167 
1 1 1   12    5   20 o  109.001   2.9814  119.074   4.6026  121.255   8.3477  116.393   10.259  110.116   3.7273  107.885   4.6541 2.230293 5.962726 
1 1 1   12    5   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5   22 o   47.442   0.9318   22.510   0.6337   22.776   1.2576   22.241   1.2774   47.724   1.2999   47.160   1.3354 0.5635643 1.863616 
1 1 1   12    5   23 o   40.845   0.7454   16.695   0.4355   16.280   0.8912   17.092   0.8516   40.348   1.0897   41.342   1.0174 -0.9940033 1.490845 
1 1 1   12    5   24 o   76.178   0.9478   58.039   1.0298   57.434   2.0795   58.632   2.0399   75.785   1.3598   76.572   1.3206 -0.7864380 1.895534 
1 1 1   12    5   25 o  108.502   1.2102  117.730   1.8716  118.730   3.7431  116.729   3.7431  108.963   1.7043  108.041   1.7186 0.9217682 2.420350 
1 1 1   12    5   26 o   70.713   1.0346   50.025   1.0443   50.948   2.0498   49.066   2.1290   71.378   1.4217   70.047   1.5036 1.330353 2.069295 
1 1 1   12    5   27 o   59.690   1.0028   35.628   0.8564   35.579   1.6933   35.678   1.7329   59.648   1.4029   59.731   1.4334 -0.8295059E-01 2.005689 
1 1 1   12    5   28 o   55.011   1.0301   30.262   0.8120   30.311   1.6240   30.212   1.6240   55.056   1.4556   54.966   1.4579 0.9000397E-01 2.060205 
1 1 1   12    5   29 o   21.532   1.9124   4.6199   0.6149   4.3967   1.1388   4.8819   1.3368   20.968   2.5593   22.095   2.8424 -1.126757 3.824780 
1 1 1   12    5   30 o   61.295   1.2885   37.518   1.1321   35.540   2.1785   39.659   2.3568   59.615   1.8000   62.975   1.8442 -3.360287 2.577003 
1 1 1   12    5   31 o   60.157   1.0977   36.188   0.9453   36.183   1.8518   36.193   1.9310   60.153   1.5200   60.161   1.5840 -0.8232117E-02 2.195319 
1 1 1   12    5   32 o   72.436   1.0975   52.458   1.1359   51.691   2.2280   53.255   2.3172   71.896   1.5331   72.976   1.5707 -1.079971 2.194916 
1 1 1   12    5   33 o   22.873   1.7433   5.2728   0.5882   5.8325   1.1289   4.6640   1.2279   24.151   2.2338   21.596   2.6769 2.554234 3.486546 
1 1 1   12    5   34 o   63.054   1.1082   39.768   1.0001   41.055   2.0003   38.481   2.0003   64.074   1.5423   62.033   1.5919 2.041615 2.216490 
1 1 1   12    5   35 o   43.546   1.3140   18.916   0.8244   17.745   1.5646   20.221   1.7428   42.125   1.8178   44.967   1.8978 -2.842503 2.627985 
1 1 1   12    5   36 o   6.6568   4.7246   0.2577   0.3679   1.7725   0.6536  -1.6933   0.8417   13.314   2.2623   0.0000   9.1744 13.31364 9.449248 
1 1 1   12    5   37 o   49.923   1.3426   24.922   0.9653   23.508   1.9013   26.380   1.9607   48.485   1.9225   51.361   1.8745 -2.876102 2.685125 
1 1 1   12    5   38 o   38.624   1.6393   14.936   0.9208   15.705   1.8220   14.151   1.8617   39.630   2.2358   37.617   2.3980 2.012608 3.278597 
1 1 1   12    5   39 o   91.181   1.1907   83.103   1.5490   80.576   3.0301   85.745   3.1688   89.764   1.6723   92.599   1.6955 -2.834496 2.381422 
1 1 1   12    5   40 o   32.572   1.7501   10.600   0.8360   9.9321   1.6240   11.309   1.7230   31.515   2.4790   33.628   2.4711 -2.112928 3.500251 
1 1 1   12    5   41 o   14.815   3.2324   2.1797   0.7732   1.6537   1.4160   2.8123   1.7032   12.860   4.6611   16.770   4.4798 -3.910230 6.464856 
1 1 1   12    5   42 o   48.429   1.3074   23.519   0.9056   24.429   1.7131   22.498   1.9211   49.426   1.7037   47.432   1.9836 1.993603 2.614772 
1 1 1   12    5   43 o   38.662   1.6567   14.936   0.9241   14.814   1.7032   15.081   2.0201   38.489   2.1524   38.835   2.5192 -0.3457718 3.313477 
1 1 1   12    5   44 o   73.335   1.2989   53.751   1.3633   51.750   2.6637   55.850   2.7925   71.937   1.8282   74.733   1.8455 -2.795120 2.597747 
1 1 1   12    5   45 o   19.192   2.6526   3.7375   0.7493   3.9709   1.2774   3.4064   1.8121   19.927   2.9821   18.457   4.3877 1.470518 5.305141 
1 1 1   12    5   46 o   57.549   1.5110   33.204   1.2444   34.510   2.3667   31.757   2.6241   58.745   1.9810   56.353   2.2821 2.391750 3.021935 
1 1 1   12    5   47 o   86.388   1.2948   74.595   1.5915   74.020   3.0103   75.238   3.3767   86.035   1.7320   86.740   1.9251 -0.7049637 2.589588 
1 1 1   12    5   48 o   33.066   2.0032   10.900   0.9663   10.556   1.7626   11.318   2.1389   32.490   2.6079   33.643   3.0414 -1.152962 4.006395 
1 1 1   12    5   49 o   26.015   3.4848   6.8000   1.2747   6.6445   3.4262   6.8921   2.0300   25.777   5.9575   26.253   3.6171 -0.4758053 6.969563 
1 1 1   12    6    0 o  124.901   2.1226  156.003   5.3473  156.003   5.3473  156.003   5.3473  124.901   2.1226  124.901   2.1226 -0.000000 0.000000 
1 1 1   12    6    1 o   55.904   1.1806   31.295   0.9453   32.599   1.8518   29.935   1.9310   57.095   1.5992   54.713   1.7371 2.382431 2.361131 
1 1 1   12    6    2 o   17.894   1.7748   3.1901   0.4761   3.0598   0.8714   3.3470   1.0497   17.492   2.3350   18.295   2.6734 -0.8024349 3.549530 
1 1 1   12    6    3 o   35.893   1.4740   12.941   0.7614   13.596   1.4259   12.190   1.6339   36.873   1.8854   34.914   2.2663 1.958778 2.948051 
1 1 1   12    6    4 o   85.689   2.0155   73.425   2.4830   72.971   4.9512   73.882   4.9809   85.423   2.8505   85.955   2.8502 -0.5315857 4.030966 
1 1 1   12    6    5 o   55.723   1.5833   31.057   1.2724   31.717   2.5350   30.390   2.5548   56.318   2.2074   55.128   2.2704 1.190643 3.166594 
1 1 1   12    6    6 o   51.586   1.2378   26.584   0.9169   25.776   1.7626   27.459   1.9112   50.770   1.7072   52.402   1.7929 -1.631657 2.475680 
1 1 1   12    6    7 o  148.024   1.8727  219.319   3.9195  216.437   8.4666  221.804   7.2981  147.118   2.8499  148.931   2.4303 -1.812897 3.745429 
1 1 1   12    6    8 o   81.720   1.4998   67.037   1.7142   68.851   3.0697   64.742   3.8817   82.977   1.8296   80.462   2.3770 2.514389 2.999618 
1 1 1   12    6    9 o  120.646   2.4216  145.555   5.9018  145.555   5.9018  ?   ?   120.646   2.4216  ?   ?       ?      ? 
1 1 1   12    6   10 o   40.335   0.7046   16.276   0.4045   16.161   0.8615   16.379   0.7625   40.200   1.0576   40.470   0.9313 -0.2700539 1.409209 
1 1 1   12    6   11 o   23.948   0.9262   5.7091   0.3181   6.0108   0.7130   5.4661   0.5743   24.517   1.4133   23.380   1.1976 1.137100 1.852490 
1 1 1   12    6   12 o   85.544   1.0109   73.166   1.2319   73.624   2.5350   72.733   2.3964   85.805   1.4647   85.284   1.3936 0.5209122 2.021722 
1 1 1   12    6   13 o   71.256   0.9566   50.778   0.9726   50.958   1.9112   50.591   1.9805   71.385   1.3263   71.128   1.3788 0.2570953 1.913193 
1 1 1   12    6   14 o   90.713   1.6091   82.301   2.0887   82.903   4.0996   81.675   4.2580   91.051   2.2241   90.374   2.3259 0.6768112 3.218103 
1 1 1   12    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6   17 o  164.307   5.1213  269.969   17.092  269.969   17.092  ?   ?   164.307   5.1213  ?   ?       ?      ? 
1 1 1   12    6   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6   20 o   50.906   1.3336   25.912   0.9777   25.697   1.9310   26.132   1.9805   50.692   1.8701   51.120   1.9017 -0.4279518 2.667184 
1 1 1   12    6   21 o  116.080   1.3803  134.746   2.2850  135.237   4.5749  134.257   4.5650  116.291   1.9506  115.869   1.9534 0.4222641 2.760596 
1 1 1   12    6   22 o  128.390   1.1166  164.839   2.0399  165.380   4.0897  164.301   4.0699  128.600   1.5804  128.180   1.5779 0.4203491 2.233205 
1 1 1   12    6   23 o   65.543   0.7576   42.957   0.7080   43.571   1.4259   42.353   1.4061   66.008   1.0714   65.079   1.0715 0.9291458 1.515295 
1 1 1   12    6   24 o   67.235   0.7774   45.212   0.7451   44.422   1.4953   45.997   1.4854   66.650   1.1124   67.821   1.0864 -1.170876 1.554900 
1 1 1   12    6   25 o   26.840   1.2200   7.2337   0.4753   8.1596   0.9506   6.3078   0.9506   28.565   1.6181   25.115   1.8261 3.449585 2.439913 
1 1 1   12    6   26 o   70.956   0.8372   50.367   0.8466   48.858   1.7032   51.859   1.6834   69.899   1.2079   72.013   1.1595 -2.114296 1.674349 
1 1 1   12    6   27 o   52.180   1.0590   27.240   0.7921   26.548   1.6042   27.915   1.5646   51.525   1.5339   52.835   1.4605 -1.309444 2.117949 
1 1 1   12    6   28 o   68.809   0.9036   47.560   0.8773   50.007   1.6438   44.759   1.8815   70.716   1.1529   66.902   1.3917 3.813660 1.807149 
1 1 1   12    6   29 o   42.915   1.2051   18.426   0.7451   19.696   1.5052   17.181   1.4755   44.380   1.6646   41.450   1.7432 2.930470 2.410264 
1 1 1   12    6   30 o   77.302   1.1363   59.756   1.2551   60.009   2.5152   59.504   2.5053   77.465   1.6068   77.139   1.6072 0.3266602 2.272599 
1 1 1   12    6   31 o   88.674   1.1308   78.619   1.4306   77.476   2.8222   79.794   2.9014   88.021   1.5888   89.327   1.6095 -1.306557 2.261608 
1 1 1   12    6   32 o   27.311   1.6865   7.5188   0.6710   8.1992   1.2675   6.7534   1.4259   28.634   2.1338   25.987   2.6122 2.646849 3.372952 
1 1 1   12    6   33 o   61.470   1.0689   37.772   0.9403   36.807   1.8418   38.778   1.9211   60.669   1.4994   62.272   1.5238 -1.602867 2.137836 
1 1 1   12    6   34 o   45.251   1.3462   20.488   0.8783   20.874   1.7131   20.082   1.8022   45.688   1.8378   44.813   1.9676 0.8753357 2.692435 
1 1 1   12    6   35 o   73.527   1.1914   54.075   1.2526   53.047   2.5251   55.087   2.4855   72.834   1.7133   74.221   1.6559 -1.387169 2.382772 
1 1 1   12    6   36 o   83.910   1.3003   70.831   1.5332   66.307   3.3569   74.634   2.8222   81.429   2.0358   86.391   1.6182 -4.962418 2.600606 
1 1 1   12    6   37 o   45.600   1.5255   20.750   0.9891   20.409   1.7725   21.181   2.2379   45.176   1.9210   46.023   2.3703 -0.8469200 3.050959 
1 1 1   12    6   38 o   16.488   3.1880   2.9859   0.7707   4.2382   1.4358   1.5349   1.6636   20.587   3.2334   12.389   5.4953 8.197962 6.375957 
1 1 1   12    6   39 o   33.106   1.6060   10.942   0.7742   10.655   1.4557   11.269   1.6537   32.642   2.1584   33.569   2.3788 -0.9272575 3.212072 
1 1 1   12    6   40 o   34.622   1.7167   11.986   0.8664   11.962   1.6438   12.012   1.8319   34.586   2.2999   34.658   2.5492 -0.7150269E-01 3.433332 
1 1 1   12    6   41 o   34.747   1.5151   11.984   0.7571   11.170   1.3566   13.012   1.7131   33.421   1.9714   36.072   2.3012 -2.650394 3.030187 
1 1 1   12    6   42 o   43.999   1.4626   19.351   0.9287   19.191   1.7725   19.528   1.9508   43.807   1.9784   44.190   2.1547 -0.3826065 2.925234 
1 1 1   12    6   43 o   67.183   1.3220   45.141   1.2705   45.294   2.4459   44.977   2.6439   67.301   1.7933   67.065   1.9430 0.2358322 2.644080 
1 1 1   12    6   44 f   47.754   1.5773   22.814   1.0885   23.112   2.1191   22.498   2.2379   48.075   2.1556   47.432   2.3032 0.6428261 3.154577 
1 1 1   12    6   45 o   39.707   1.4225   15.647   0.8092   14.477   1.4557   17.111   1.8220   38.049   1.8671   41.366   2.1467 -3.316807 2.844996 
1 1 1   12    6   46 o   53.709   1.5000   28.811   1.1566   28.202   2.1785   29.499   2.4657   53.106   2.0130   54.313   2.2243 -1.207626 2.999962 
1 1 1   12    6   47 f   5.5181   5.6789  -1.3257   0.5996   1.2180   1.6537  -2.7727   0.9407   11.036   5.9098   0.0000   9.6991 11.03628 11.35775 
1 1 1   12    6   48 o   16.149   6.4257   2.6112   1.8784   2.7232   3.6936   2.4954   3.8223   16.502   8.8293   15.797   9.3382 0.7051487 12.85145 
1 1 1   12    7    0 o   39.354   1.9640   15.487   1.5844   15.487   1.5844   15.487   1.5844   39.354   1.9640   39.354   1.9640 -0.000000 0.000000 
1 1 1   12    7    1 o   60.801   1.0516   37.022   0.9127   35.599   1.8815   38.362   1.7725   59.665   1.5564   61.937   1.4148 -2.271976 2.103299 
1 1 1   12    7    2 o   71.089   2.2142   50.537   2.2751   50.829   4.5452   50.245   4.5551   71.294   3.1194   70.884   3.1434 0.4109192 4.428484 
1 1 1   12    7    3 o   94.668   1.4414   90.465   1.9160   98.598   3.5748   81.071   4.1293   99.297   1.7840   90.039   2.2646 9.257217 2.882884 
1 1 1   12    7    4 o   61.749   1.3924   38.129   1.2353   38.174   2.4657   38.085   2.4756   61.785   1.9642   61.713   1.9742 0.7216263E-01 2.784833 
1 1 1   12    7    5 o   54.857   1.7417   30.086   1.3805   29.786   2.6935   30.400   2.8321   54.577   2.4142   55.137   2.5111 -0.5595932 3.483351 
1 1 1   12    7    6 o  136.246   1.5954  185.619   3.0993  183.600   6.1494  187.670   6.2484  135.499   2.2505  136.993   2.2619 -1.493576 3.190733 
1 1 1   12    7    7 o   51.265   1.5153   26.282   1.1213   26.380   2.2181   26.182   2.2677   51.361   2.1158   51.168   2.1699 0.1931610 3.030639 
1 1 1   12    7    8 o   65.612   2.3868   43.096   2.2641   44.086   4.3571   42.026   4.7135   66.397   3.2038   64.827   3.5389 1.569611 4.773654 
1 1 1   12    7    9 o   61.917   1.1746   38.312   1.0415   36.084   2.0300   40.659   2.1389   60.070   1.6666   63.765   1.6557 -3.694366 2.349210 
1 1 1   12    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   13 o   84.273   3.2452   71.020   5.5751   71.020   5.5751  ?   ?    84.273   3.2452  ?   ?       ?      ? 
1 1 1   12    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   16 o   33.826   2.0026   11.455   0.9748   11.546   1.7329   11.338   2.2280   33.980   2.4608   33.672   3.1601 0.3073845 4.005257 
1 1 1   12    7   17 o   6.0938   7.0867   0.5582   0.7798   1.4854   1.3863  -0.6338   1.7824   12.188   4.7585   0.0000   13.351 12.18754 14.17346 
1 1 1   12    7   18 o   42.323   1.2531   17.861   0.7591   17.260   1.3962   18.577   1.6636   41.545   1.6477   43.101   1.8885 -1.555916 2.506288 
1 1 1   12    7   19 o   80.406   1.2438   64.701   1.4282   66.980   2.8222   62.365   2.8915   81.841   1.7064   78.972   1.8100 2.869492 2.487529 
1 1 1   12    7   20 o   11.823   4.7380   2.0173   0.7448   3.7728   1.4557   0.1782   1.5250   19.424   3.4421   4.2219   8.8288 15.20185 9.476099 
1 1 1   12    7   21 o   73.114   1.2235   53.415   1.2778   52.285   2.4558   54.641   2.6637   72.308   1.6787   73.920   1.7803 -1.611710 2.446940 
1 1 1   12    7   22 o   24.842   0.6967   6.1125   0.2471   6.9416   0.5545   5.4463   0.4456   26.347   1.0322   23.337   0.9359 3.009533 1.393317 
1 1 1   12    7   23 o   65.466   0.7480   42.856   0.6981   43.026   1.4061   42.689   1.3863   65.594   1.0632   65.337   1.0524 0.2571487 1.496023 
1 1 1   12    7   24 o   15.005   1.3264   2.2797   0.2921   2.0201   0.6437   2.4954   0.5347   14.213   2.1080   15.797   1.6104 -1.583865 2.652763 
1 1 1   12    7   25 o   74.540   0.8226   55.564   0.8738   55.414   1.7626   55.711   1.7329   74.440   1.1746   74.640   1.1520 -0.1992722 1.645245 
1 1 1   12    7   26 o   53.158   0.8570   28.188   0.6469   29.252   1.4061   27.281   1.1982   54.085   1.2847   52.231   1.1347 1.853508 1.714032 
1 1 1   12    7   27 o   27.915   1.0206   7.7790   0.4127   8.3774   0.8615   7.2288   0.7922   28.944   1.4518   26.886   1.4349 2.057453 2.041286 
1 1 1   12    7   28 o   86.468   0.9164   74.755   1.1283   74.169   2.2082   75.367   2.3073   86.121   1.2726   86.814   1.3188 -0.6928558 1.832741 
1 1 1   12    7   29 o   22.043   1.3021   4.8116   0.4191   5.7533   0.9308   4.0402   0.7625   23.986   1.8676   20.100   1.8148 3.885830 2.604135 
1 1 1   12    7   30 o   42.651   0.9419   18.190   0.5767   17.349   1.1388   19.052   1.1685   41.652   1.3453   43.649   1.3186 -1.996712 1.883736 
1 1 1   12    7   31 o   55.387   0.8937   30.674   0.7079   30.965   1.4358   30.390   1.3962   55.646   1.2755   55.128   1.2522 0.5184822 1.787426 
1 1 1   12    7   32 o   50.838   0.8878   25.844   0.6460   25.697   1.2774   25.994   1.3071   50.692   1.2447   50.984   1.2662 -0.2921753 1.775509 
1 1 1   12    7   33 o   63.049   0.9206   39.750   0.8293   40.154   1.6735   39.352   1.6438   63.367   1.3070   62.731   1.2968 0.6360855 1.841170 
1 1 1   12    7   34 o   33.707   1.0749   11.390   0.5222   10.516   1.0596   12.239   1.0299   32.429   1.5945   34.985   1.4421 -2.555885 2.149895 
1 1 1   12    7   35 o   47.938   1.2156   23.009   0.8344   23.469   1.5844   22.498   1.7626   48.444   1.6086   47.432   1.8230 1.012169 2.431216 
1 1 1   12    7   36 o   57.022   1.1774   32.430   0.9577   31.193   1.7824   33.866   2.0696   55.850   1.5736   58.195   1.7518 -2.344383 2.354761 
1 1 1   12    7   37 o   43.982   1.6580   19.323   1.0434   19.141   1.8914   19.547   2.3271   43.751   2.1106   44.212   2.5577 -0.4615517 3.316099 
1 1 1   12    7   38 o   26.636   1.7357   7.0591   0.6797   5.9018   1.2675   8.3972   1.4656   24.294   2.4819   28.978   2.4271 -4.684303 3.471427 
1 1 1   12    7   39 o   46.241   1.4643   21.360   0.9733   21.023   1.8220   21.746   2.0894   45.851   1.9457   46.632   2.1889 -0.7816315 2.928645 
1 1 1   12    7   40 o   51.378   1.3400   26.243   0.9860   23.716   1.8220   29.222   2.1488   48.699   1.8361   54.057   1.9523 -5.358032 2.680047 
1 1 1   12    7   41 o   33.044   2.0026   10.924   0.9754   11.299   1.9409   10.546   1.9607   33.613   2.7727   32.475   2.8902 1.138752 4.005105 
1 1 1   12    7   42 o  102.853   1.3373  105.777   1.9629  104.461   3.8817  107.124   3.9709  102.206   1.8817  103.501   1.9008 -1.294930 2.674653 
1 1 1   12    7   43 o   12.852   3.9571   1.6439   0.8680   1.2576   1.6042   2.0993   1.8914   11.214   5.7025   14.489   5.4877 -3.274695 7.914127 
1 1 1   12    7   44 o   29.654   2.1824   8.7918   0.9548   8.7735   1.7725   8.8131   2.0696   29.620   2.8546   29.687   3.3021 -0.6678772E-01 4.364875 
1 1 1   12    7   45 o   35.678   2.0002   12.744   1.0371   12.903   1.9112   12.556   2.2677   35.921   2.5684   35.435   3.0670 0.4857140 4.000438 
1 1 1   12    7   46 o   45.333   1.6420   20.482   1.0720   19.587   1.9805   21.538   2.3370   44.257   2.1836   46.409   2.4530 -2.151608 3.284088 
1 1 1   12    7   47 o   31.919   12.541   9.7239   4.4116   9.3875   5.5552   11.021   21.429   30.639   8.0168   33.198   23.767 -2.559465 25.08228 
1 1 1   12    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8   11 o   23.570   1.5261   0.0000   0.0000  ?   ?    5.5552   0.7427  ?   ?    23.570   1.5261      ?      ? 
1 1 1   12    8   12 o   52.471   0.9425   27.539   0.7080   28.380   1.4160   26.697   1.4160   53.273   1.3129   51.669   1.3526 1.604130 1.884976 
1 1 1   12    8   13 o   0.0000   9.7373  -1.5029   0.9467  -1.3269   1.8220  -1.6933   1.9706   0.0000   13.498   0.0000   14.038 0.000000 19.47465 
1 1 1   12    8   14 o   16.792   2.7050   2.7563   0.7014   3.5946   1.6537   2.1389   1.2180   18.959   3.9498   14.625   3.6968 4.334313 5.409916 
1 1 1   12    8   15 o  144.000   1.6384  206.594   3.3281  216.377   7.3674  198.533   6.0702  147.098   2.4833  140.902   2.1378 6.195877 3.276739 
1 1 1   12    8   16 o   26.996   1.5190   7.3072   0.5984   8.7240   1.2378   5.9811   1.1586   29.536   2.0259   24.456   2.2639 5.080259 3.038014 
1 1 1   12    8   17 o   27.651   1.5929   7.6185   0.6462   6.9119   1.2180   8.4170   1.3764   26.290   2.2225   29.012   2.2824 -2.721691 3.185709 
1 1 1   12    8   18 o   61.400   1.1035   37.686   0.9700   38.827   1.9805   36.589   1.9013   62.312   1.5694   60.489   1.5517 1.822422 2.206974 
1 1 1   12    8   19 o   39.537   1.4427   15.567   0.8193   14.873   1.4953   16.408   1.8121   38.566   1.8922   40.507   2.1782 -1.941078 2.885312 
1 1 1   12    8   20 o   14.736   2.9543   2.1794   0.7006   2.4261   1.3962   1.9310   1.4061   15.576   3.9749   13.896   4.3718 1.679977 5.908676 
1 1 1   12    8   21 o   66.168   1.1582   43.794   1.0962   44.313   2.1488   43.254   2.2379   66.568   1.5949   65.768   1.6799 0.8006592 2.316444 
1 1 1   12    8   22 f   54.129   0.6796   29.293   0.5246   29.747   1.0695   28.856   1.0299   54.541   0.9718   53.717   0.9502 0.8232346 1.359106 
1 1 1   12    8   23 o   62.373   0.7955   38.902   0.7080   39.600   1.4259   38.213   1.4061   62.928   1.1230   61.817   1.1271 1.111332 1.591022 
1 1 1   12    8   24 o   47.157   0.8069   22.232   0.5445   22.716   1.1091   21.765   1.0695   47.661   1.1496   46.653   1.1324 1.007931 1.613700 
1 1 1   12    8   25 o   64.555   0.8277   41.671   0.7625   41.224   1.5151   42.125   1.5349   64.206   1.1692   64.904   1.1718 -0.6979523 1.655376 
1 1 1   12    8   26 o   58.061   0.8564   33.711   0.7105   34.233   1.4259   33.193   1.4160   58.509   1.2061   57.613   1.2161 0.8953972 1.712792 
1 1 1   12    8   27 o   68.979   0.8630   47.581   0.8488   47.591   1.7329   47.571   1.6636   68.986   1.2448   68.972   1.1956 0.1435852E-01 1.725973 
1 1 1   12    8   28 o   78.057   0.9164   60.929   1.0199   60.959   2.0597   60.900   2.0201   78.076   1.3081   78.038   1.2837 0.3805542E-01 1.832765 
1 1 1   12    8   29 o   62.797   0.9133   39.435   0.8194   39.926   1.6438   38.946   1.6339   63.187   1.2876   62.407   1.2956 0.7805595 1.826630 
1 1 1   12    8   30 o   44.934   0.9481   20.190   0.6115   20.052   1.2180   20.330   1.2279   44.780   1.3399   45.088   1.3417 -0.3085251 1.896198 
1 1 1   12    8   31 o   30.895   1.1382   9.5490   0.5098   9.3875   1.0398   9.7044   1.0001   30.639   1.6522   31.152   1.5659 -0.5128212 2.276391 
1 1 1   12    8   32 o   27.824   1.1381   7.7437   0.4604   7.2882   0.9110   8.2091   0.9308   26.997   1.6376   28.652   1.5808 -1.654905 2.276109 
1 1 1   12    8   33 o   29.901   1.1401   8.9377   0.4949   9.1498   1.0100   8.7339   0.9704   30.249   1.6259   29.553   1.5986 0.6954651 2.280135 
1 1 1   12    8   34 o   4.3943   4.9456   0.0709   0.3995  -0.7229   0.8516   0.7724   0.7526   0.0000   9.2283   8.7886   3.5604 -8.788558 9.891269 
1 1 1   12    8   35 o   65.416   1.1390   42.715   1.0645   40.709   2.0300   44.927   2.2379   63.803   1.5715   67.028   1.6491 -3.224327 2.277965 
1 1 1   12    8   36 o   9.2971   3.3564   0.9160   0.5313   1.2576   1.0199   0.5446   1.1091   11.214   3.8773   7.3799   5.4797 3.834380 6.712706 
1 1 1   12    8   37 o   85.447   1.0609   72.929   1.2874   71.525   2.4261   74.516   2.7430   84.572   1.4224   86.322   1.5744 -1.749924 2.121783 
1 1 1   12    8   38 o   13.392   2.3477   1.8266   0.4901   2.3568   0.9902   1.3071   0.9704   15.352   2.9431   11.433   3.6586 3.918859 4.695450 
1 1 1   12    8   39 o   35.105   1.1740   12.323   0.5965   12.368   1.2081   12.279   1.1784   35.168   1.6776   35.041   1.6429 0.1269379 2.348064 
1 1 1   12    8   40 o   38.217   1.2272   14.605   0.6783   14.774   1.3665   14.438   1.3467   38.437   1.7383   37.997   1.7326 0.4404831 2.454331 
1 1 1   12    8   41 o   54.608   1.0127   29.824   0.7921   30.044   1.5646   29.598   1.6042   54.812   1.4091   54.404   1.4549 0.4080048 2.025393 
1 1 1   12    8   42 o   9.1033   4.4265   0.9019   0.5955   1.0001   0.8516   0.6734   1.9805   10.001   3.6072   8.2059   8.0848 1.794841 8.852965 
1 1 1   12    8   43 o   21.619   2.9204   4.6739   0.9681   4.6739   1.7824   4.6739   2.1191   21.619   3.7901   21.619   4.4442 0.000000 5.840865 
1 1 1   12    8   44 o   23.244   2.6570   5.3254   0.9320   4.2976   1.6636   6.6346   2.1191   20.731   3.6849   25.758   3.8290 -5.026979 5.314081 
1 1 1   12    8   45 o   17.348   3.3616   3.0208   0.9181   3.0995   1.6438   2.9212   2.0795   17.605   4.1737   17.092   5.2707 0.5137177 6.723151 
1 1 1   12    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9    1 o   69.717   1.4037   48.603   1.4036   49.175   2.8222   48.037   2.7925   70.125   1.9842   69.308   1.9861 0.8167114 2.807393 
1 1 1   12    9    2 o   34.204   2.8198   11.647   1.4223   12.210   3.2084   11.200   2.5548   34.942   4.3235   33.466   3.6211 1.476498 5.639613 
1 1 1   12    9    3 f   42.731   1.7445   18.350   1.0714   17.220   2.3073   19.329   2.0003   41.497   2.6927   43.965   2.2189 -2.467995 3.489081 
1 1 1   12    9    4 o   93.654   1.8168   88.153   2.3857   84.012   5.3473   91.488   4.3075   91.658   2.8720   95.650   2.2258 -3.991470 3.633546 
1 1 1   12    9    5 o   38.430   1.8183   14.778   1.0184   14.992   1.9607   14.547   2.1191   38.720   2.4541   38.140   2.6837 0.5797691 3.636569 
1 1 1   12    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9    7 o   51.708   1.2339   26.789   0.9086   26.093   1.9607   27.390   1.6933   51.081   1.8844   52.336   1.5935 -1.254360 2.467840 
1 1 1   12    9    8 o   58.861   1.7511   35.056   1.3332   36.183   2.1191   33.143   3.5946   60.153   1.7364   57.570   3.0416 2.582367 3.502298 
1 1 1   12    9    9 o   66.172   1.8049   43.774   1.7171   43.472   3.2876   44.105   3.5946   65.933   2.4477   66.412   2.6533 -0.4788666 3.609862 
1 1 1   12    9   10 o   29.728   1.0181   8.8274   0.4289   8.9221   0.9803   8.7537   0.7625   29.870   1.5983   29.587   1.2617 0.2831306 2.036226 
1 1 1   12    9   11 o   39.619   1.1978   15.351   0.6694   18.716   1.6042   12.942   1.1487   43.261   1.8160   35.976   1.5625 7.285862 2.395661 
1 1 1   12    9   12 o   18.867   1.5282   3.5659   0.4231   3.5055   0.9506   3.6144   0.7625   18.723   2.3866   19.012   1.9094 -0.2886658 3.056424 
1 1 1   12    9   13 o   43.767   0.7939   19.157   0.4976   19.409   0.9902   18.904   1.0001   44.055   1.1099   43.478   1.1353 0.5769463 1.587711 
1 1 1   12    9   14 o   75.581   1.2866   56.876   1.3713   59.603   3.0896   54.701   2.4657   77.203   1.9757   73.960   1.6485 3.242661 2.573110 
1 1 1   12    9   15 o   42.731   1.5733   18.239   0.9652   18.498   2.1191   18.022   1.7725   43.009   2.3968   42.453   2.0387 0.5561714 3.146569 
1 1 1   12    9   16 o   26.252   1.6656   6.8907   0.6460   7.0109   1.3071   6.7732   1.2774   26.478   2.3629   26.025   2.3482 0.4526501 3.331257 
1 1 1   12    9   17 o   52.559   1.1253   27.618   0.8490   26.994   1.6735   28.261   1.7230   51.956   1.5863   53.162   1.5966 -1.205803 2.250642 
1 1 1   12    9   18 o   61.475   1.2494   37.795   1.1015   38.015   2.1785   37.570   2.2280   61.657   1.7421   61.294   1.7913 0.3624306 2.498718 
1 1 1   12    9   19 o   35.852   1.4623   12.852   0.7617   12.824   1.4755   12.883   1.5745   35.810   2.0040   35.893   2.1301 -0.8286285E-01 2.924635 
1 1 1   12    9   20 o   90.878   1.3007   82.587   1.6882   85.369   3.4064   79.853   3.3470   92.395   1.8254   89.360   1.8535 3.034637 2.601455 
1 1 1   12    9   21 o   28.131   1.8429   7.8953   0.7654   8.4368   1.6141   7.4070   1.4557   29.046   2.6570   27.216   2.5544 1.830452 3.685708 
1 1 1   12    9   22 o   74.436   0.8515   55.404   0.9035   54.830   1.7923   55.988   1.8220   74.047   1.2005   74.825   1.2078 -0.7782440 1.702947 
1 1 1   12    9   23 o   18.084   1.3607   3.2554   0.3631   3.4559   0.8021   3.0896   0.6635   18.590   2.0448   17.577   1.7956 1.013041 2.721303 
1 1 1   12    9   24 o   52.609   0.8455   27.677   0.6362   27.628   1.2675   27.727   1.2774   52.562   1.1922   52.656   1.1993 -0.9411621E-01 1.691067 
1 1 1   12    9   25 o   29.686   1.1027   8.7727   0.4720   9.4271   1.0299   8.2190   0.8714   30.704   1.6336   28.669   1.4815 2.034773 2.205359 
1 1 1   12    9   26 o   79.074   0.9753   62.551   1.0981   63.237   2.1290   61.821   2.2677   79.522   1.3276   78.626   1.4291 0.8953934 1.950545 
1 1 1   12    9   27 o   94.974   1.0298   90.201   1.3937   90.191   2.8123   90.211   2.7628   94.969   1.4693   94.979   1.4434 -0.1042938E-01 2.059673 
1 1 1   12    9   28 o   57.811   1.0294   33.589   0.8448   36.015   1.6141   30.925   1.7725   60.013   1.3301   55.610   1.5715 4.402100 2.058800 
1 1 1   12    9   29 o   61.632   0.8773   37.986   0.7724   37.986   1.5448   37.986   1.5448   61.632   1.2407   61.632   1.2407 0.000000 1.754652 
1 1 1   12    9   30 o   31.599   1.1273   10.010   0.5147   9.3182   1.0497   10.675   1.0100   30.526   1.6734   32.672   1.5108 -2.146637 2.254519 
1 1 1   12    9   31 o   72.068   0.9674   51.932   0.9948   51.641   1.9508   52.235   2.0300   71.862   1.3447   72.274   1.3910 -0.4122086 1.934722 
1 1 1   12    9   32 o   48.166   0.9796   23.226   0.6754   22.439   1.3863   23.974   1.3170   47.370   1.4414   48.963   1.3269 -1.593304 1.959171 
1 1 1   12    9   33 o   59.917   1.1772   36.385   0.9748   39.253   1.7329   32.698   2.2280   62.652   1.3680   57.182   1.9161 5.470383 2.354347 
1 1 1   12    9   34 o   88.326   1.0554   78.004   1.3290   77.308   2.6142   78.724   2.7034   87.925   1.4743   88.727   1.5106 -0.8015976 2.110748 
1 1 1   12    9   35 o   57.740   1.2392   33.290   1.0171   32.747   1.8716   33.936   2.2280   57.225   1.6125   58.254   1.8819 -1.029003 2.478302 
1 1 1   12    9   36 o   42.069   1.0841   17.714   0.6560   16.973   1.3269   18.438   1.2972   41.198   1.5801   42.940   1.4848 -1.741852 2.168295 
1 1 1   12    9   37 o   45.795   1.0754   20.968   0.7079   21.369   1.4358   20.577   1.3962   46.227   1.5278   45.362   1.5137 0.8649406 2.150709 
1 1 1   12    9   38 o   53.503   0.9988   28.642   0.7643   28.153   1.5745   29.103   1.4854   53.059   1.4635   53.947   1.3595 -0.8883858 1.997566 
1 1 1   12    9   39 o   81.556   1.0339   66.514   1.2031   66.495   2.3865   66.534   2.4261   81.544   1.4504   81.569   1.4738 -0.2428436E-01 2.067814 
1 1 1   12    9   40 o   38.359   1.1180   14.708   0.6183   14.923   1.2774   14.507   1.1982   38.630   1.6194   38.088   1.5417 0.5421143 2.235951 
1 1 1   12    9   41 o   49.982   1.0560   24.969   0.7567   25.429   1.5646   24.538   1.4656   50.428   1.5282   49.536   1.4578 0.8915405 2.112000 
1 1 1   12    9   42 o   39.400   1.2523   15.533   0.7128   15.091   1.4458   15.963   1.4061   38.847   1.8183   39.953   1.7226 -1.105839 2.504671 
1 1 1   12    9   43 o   39.636   1.2572   15.708   0.7200   15.804   1.4755   15.616   1.4061   39.755   1.8143   39.517   1.7408 0.2373428 2.514385 
1 1 1   12   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10    2 o   28.583   1.2707   8.1242   0.5268   6.9515   0.9803   9.4865   1.1388   26.366   1.7978   30.800   1.7963 -4.434494 2.541410 
1 1 1   12   10    3 o   64.275   1.2071   41.305   1.1106   41.600   2.2875   41.026   2.1587   64.498   1.7495   64.051   1.6636 0.4467850 2.414189 
1 1 1   12   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10    5 o  112.242   2.5437  125.989   4.1021  127.741   8.1992  124.236   8.2091  113.023   3.5708  111.461   3.6236 1.561569 5.087361 
1 1 1   12   10    6 o   52.932   1.5553   28.015   1.1881   29.143   2.4063   26.915   2.3469   53.984   2.1845   51.879   2.2146 2.104633 3.110695 
1 1 1   12   10    7 o   92.932   2.0639   86.306   2.7529   83.774   5.3473   88.993   5.6741   91.528   2.8759   94.336   2.9609 -2.807724 4.127708 
1 1 1   12   10    8 o   32.888   0.6913   10.682   0.3207   12.111   0.7427   9.5954   0.5644   34.800   1.0512   30.976   0.8981 3.823854 1.382566 
1 1 1   12   10    9 o  106.452   1.1051  113.308   1.6758  115.294   3.3866  111.362   3.3173  107.375   1.5656  105.528   1.5602 1.846497 2.210292 
1 1 1   12   10   10 o   54.603   1.2442   29.462   0.9616   33.470   2.2082   26.370   1.7032   57.853   1.8780   51.352   1.6324 6.501545 2.488312 
1 1 1   12   10   11 o   54.904   1.3027   29.926   1.0034   31.836   2.3469   28.499   1.7527   56.424   2.0427   53.385   1.6171 3.039036 2.605325 
1 1 1   12   10   12 o  101.007   1.4870  102.003   2.1459  104.451   4.3571   99.628   4.2283  102.201   2.1098   99.814   2.0961 2.387184 2.974057 
1 1 1   12   10   13 o   33.957   1.2951   11.529   0.6386   11.705   1.2972   11.358   1.2576   34.212   1.8460   33.702   1.8168 0.5103302 2.590114 
1 1 1   12   10   14 o   72.720   1.1475   52.914   1.1870   53.423   2.2478   52.344   2.5152   73.091   1.5219   72.349   1.7178 0.7421341 2.295003 
1 1 1   12   10   15 o   74.451   1.1123   55.433   1.1833   56.860   2.3766   54.018   2.3568   75.405   1.5597   73.497   1.5862 1.908630 2.224594 
1 1 1   12   10   16 o   42.546   1.1863   18.101   0.7278   18.072   1.4458   18.131   1.4656   42.511   1.6677   42.581   1.6875 -0.6982422E-01 2.372526 
1 1 1   12   10   17 o   54.265   1.1316   29.421   0.8803   30.440   1.8220   28.469   1.7032   55.172   1.6272   53.357   1.5729 1.815712 2.263144 
1 1 1   12   10   18 o   58.805   1.2263   34.560   1.0336   33.876   2.0003   35.292   2.1389   58.203   1.6937   59.407   1.7737 -1.204010 2.452517 
1 1 1   12   10   19 o   73.809   1.2704   54.428   1.3387   53.344   2.5548   55.622   2.8123   73.037   1.7285   74.580   1.8622 -1.542885 2.540764 
1 1 1   12   10   20 o   20.441   2.5822   4.2259   0.8020   3.2381   1.5844   5.2384   1.6240   17.995   3.9654   22.887   3.3086 -4.892807 5.164470 
1 1 1   12   10   21 o   33.360   0.8560   11.115   0.4095   11.388   0.8714   10.873   0.7724   33.746   1.2673   32.974   1.1511 0.7717705 1.712083 
1 1 1   12   10   22 o   11.498   2.0842   1.3231   0.3789   1.3071   0.8219   1.3368   0.7031   11.433   3.1582   11.562   2.7204 -0.1291895 4.168316 
1 1 1   12   10   23 o   17.499   1.6147   3.0563   0.4249   3.2480   0.8912   2.8816   0.8120   18.022   2.3229   16.975   2.2435 1.046902 3.229362 
1 1 1   12   10   24 o   37.373   0.9301   13.965   0.4996   14.042   1.0299   13.893   0.9704   37.472   1.3498   37.273   1.2798 0.1987228 1.860103 
1 1 1   12   10   25 o   45.186   0.9818   20.437   0.6360   21.132   1.2477   19.716   1.2972   45.969   1.3376   44.402   1.4375 1.566910 1.963580 
1 1 1   12   10   26 f   88.326   0.9695   78.012   1.2204   77.308   2.4261   78.724   2.4558   87.925   1.3690   88.727   1.3733 -0.8015976 1.939075 
1 1 1   12   10   27 o   58.364   0.9225   34.061   0.7698   33.698   1.5250   34.431   1.5547   58.050   1.2990   58.678   1.3101 -0.6277695 1.844930 
1 1 1   12   10   28 o   72.005   0.8919   51.855   0.9159   51.314   1.8518   52.384   1.8121   71.634   1.2811   72.377   1.2412 -0.7426300 1.783752 
1 1 1   12   10   29 o   33.856   1.1807   11.455   0.5789   11.932   1.1883   11.002   1.1289   34.543   1.6792   33.169   1.6602 1.374683 2.361320 
1 1 1   12   10   30 o   31.757   1.2321   10.146   0.5637   9.1003   1.1685   11.120   1.0893   30.167   1.8782   33.347   1.5951 -3.180544 2.464146 
1 1 1   12   10   31 o   55.060   1.0172   30.319   0.8016   30.202   1.6438   30.430   1.5646   54.957   1.4757   55.163   1.4004 -0.2068253 2.034397 
1 1 1   12   10   32 o   16.329   2.2170   2.6959   0.5510   2.3964   1.1982   2.9509   1.0199   15.480   3.4791   17.178   2.7488 -1.697980 4.433967 
1 1 1   12   10   33 o   31.686   1.1788   10.038   0.5421   9.8529   1.0695   10.229   1.0992   31.389   1.6597   31.983   1.6745 -0.5937786 2.357648 
1 1 1   12   10   34 o   64.720   1.1278   41.986   1.0264   40.976   2.2875   42.808   1.8617   64.013   1.7625   65.428   1.4075 -1.415283 2.255530 
1 1 1   12   10   35 o   41.919   1.2006   17.575   0.7239   17.507   1.5151   17.636   1.3863   41.842   1.7729   41.995   1.6194 -0.1535492 2.401149 
1 1 1   12   10   36 o   44.706   1.0401   19.980   0.6681   19.627   1.3071   20.349   1.3665   44.302   1.4515   45.110   1.4900 -0.8084755 2.080139 
1 1 1   12   10   37 o   30.953   1.3990   9.5881   0.6313   8.9914   1.2576   10.190   1.2675   29.986   2.0284   31.921   1.9272 -1.935476 2.797951 
1 1 1   12   10   38 o   56.227   1.0149   31.627   0.8168   30.945   1.6537   32.292   1.6141   55.628   1.4670   56.826   1.4029 -1.197582 2.029857 
1 1 1   12   10   39 o   39.598   1.2793   15.680   0.7328   15.735   1.4656   15.626   1.4656   39.667   1.8062   39.530   1.8122 0.1375389 2.558592 
1 1 1   12   10   40 o   32.391   1.2779   10.491   0.6015   10.041   1.1883   10.952   1.2180   31.688   1.8226   33.094   1.7917 -1.406298 2.555790 
1 1 1   12   10   41 o   23.549   1.7633   5.6213   0.6070   4.7631   1.2873   6.3871   1.1487   21.824   2.7731   25.273   2.1787 -3.448187 3.526544 
1 1 1   12   11    0 o   74.274   1.9671   55.166   2.9608   55.166   2.9608   55.166   2.9608   74.274   1.9671   74.274   1.9671 -0.000000 0.000000 
1 1 1   12   11    1 o   59.415   1.0275   35.301   0.8739   35.718   1.7527   34.886   1.7428   59.765   1.4488   59.065   1.4574 0.7000008 2.054985 
1 1 1   12   11    2 o   81.814   2.3362   66.900   2.7563   69.535   5.6444   64.385   5.3869   83.387   3.3184   80.241   3.2893 3.146927 4.672396 
1 1 1   12   11    3 o   33.364   2.7953   11.181   1.3651   11.526   2.4459   10.744   3.0896   33.951   3.4290   32.778   4.4154 1.172344 5.590513 
1 1 1   12   11    4 o   2.1109   9.9771  -0.4705   1.2142   0.1782   2.1785  -1.2873   2.7430   4.2219   11.130   0.0000   16.562 4.221887 19.95423 
1 1 1   12   11    5 o   39.304   3.0324   15.448   2.4756   15.448   2.4756  ?   ?    39.304   3.0324  ?   ?       ?      ? 
1 1 1   12   11    6 o   43.300   2.6433   18.653   1.6390   19.419   3.8718   18.092   2.8420   44.067   4.1936   42.534   3.2190 1.532227 5.286639 
1 1 1   12   11    7 o   37.084   0.7447   13.741   0.3955   14.121   0.8219   13.388   0.7625   37.578   1.0781   36.590   1.0275 0.9880104 1.489347 
1 1 1   12   11    8 o   53.550   0.8372   28.638   0.6400   29.836   1.3368   27.539   1.2279   54.622   1.2103   52.477   1.1572 2.145065 1.674473 
1 1 1   12   11    9 f   82.872   1.0530   68.678   1.2452   68.574   2.4855   68.782   2.4954   82.810   1.4874   82.935   1.4910 -0.1254654 2.106055 
1 1 1   12   11   10 o   51.472   0.9135   26.478   0.6728   27.222   1.3863   25.776   1.3071   52.174   1.3121   50.770   1.2714 1.404400 1.826991 
1 1 1   12   11   11 o   81.574   1.2475   66.391   1.4439   68.663   3.1391   64.455   2.6736   82.863   1.8730   80.284   1.6482 2.579590 2.494903 
1 1 1   12   11   12 o   33.734   1.1879   11.417   0.5721   11.002   1.2576   11.764   1.0497   33.169   1.8445   34.299   1.4975 -1.130154 2.375831 
1 1 1   12   11   13 o   96.698   1.5165   93.505   2.0968   92.429   4.1788   94.588   4.2085   96.140   2.1493   97.256   2.1401 -1.116211 3.033037 
1 1 1   12   11   14 o   50.200   1.2343   25.190   0.8899   25.499   1.8518   24.905   1.7131   50.496   1.8014   49.904   1.6879 0.5917740 2.468595 
1 1 1   12   11   15 o   30.903   1.5652   9.5549   0.7077   9.3578   1.4458   9.7440   1.3863   30.590   2.2782   31.215   2.1468 -0.6248493 3.130342 
1 1 1   12   11   16 o   25.295   1.6874   6.4003   0.6310   5.8226   1.2378   7.0010   1.2873   24.130   2.4413   26.459   2.3300 -2.329309 3.374789 
1 1 1   12   11   17 o   95.548   1.1195   91.274   1.5237   92.033   3.1391   90.557   2.9608   95.934   1.6223   95.162   1.5432 0.7721100 2.239050 
1 1 1   12   11   18 o   47.582   1.1867   22.641   0.8117   24.350   1.6537   20.993   1.5943   49.346   1.6481   45.818   1.7080 3.527504 2.373475 
1 1 1   12   11   19 o   52.112   1.1433   27.136   0.8496   26.865   1.5844   27.449   1.8319   51.832   1.5065   52.392   1.7201 -0.5605659 2.286517 
1 1 1   12   11   20 o   47.414   0.8458   22.467   0.5740   23.320   1.1784   21.657   1.1190   48.291   1.2051   46.537   1.1871 1.754349 1.691562 
1 1 1   12   11   21 o   69.924   0.8883   48.893   0.8862   48.878   1.7626   48.908   1.7824   69.913   1.2494   69.934   1.2630 -0.2124023E-01 1.776548 
1 1 1   12   11   22 o   54.116   0.9205   29.278   0.7127   29.697   1.4557   28.875   1.3962   54.495   1.3196   53.736   1.2838 0.7593918 1.841080 
1 1 1   12   11   23 o   60.351   0.9381   36.408   0.8092   37.510   1.6537   35.352   1.5844   61.246   1.3355   59.457   1.3178 1.788460 1.876185 
1 1 1   12   11   24 o   35.371   1.1850   12.514   0.6063   12.378   1.2378   12.645   1.1883   35.182   1.7172   35.560   1.6333 -0.3779411 2.369911 
1 1 1   12   11   25 o   23.265   1.6430   5.4684   0.5532   4.9809   1.2378   5.8622   1.0001   22.318   2.6194   24.212   1.9841 -1.894077 3.286003 
1 1 1   12   11   26 o   61.697   0.9073   38.067   0.7992   38.154   1.5646   37.976   1.6339   61.769   1.2538   61.624   1.3117 0.1444511 1.814533 
1 1 1   12   11   27 o   44.910   1.1072   20.160   0.7148   20.538   1.4755   19.805   1.3863   45.318   1.5996   44.503   1.5312 0.8158188 2.214405 
1 1 1   12   11   28 o   56.403   1.0116   31.820   0.8169   31.202   1.6438   32.430   1.6240   55.859   1.4525   56.948   1.4084 -1.088497 2.023231 
1 1 1   12   11   29 o   69.351   1.0366   48.098   1.0273   47.789   2.0696   48.403   2.0399   69.130   1.4810   69.572   1.4509 -0.4426346 2.073300 
1 1 1   12   11   30 o   43.795   1.0688   19.181   0.6734   18.973   1.3467   19.389   1.3467   43.558   1.5194   44.033   1.5036 -0.4748192 2.137585 
1 1 1   12   11   31 o   36.294   1.2063   13.164   0.6331   13.527   1.3071   12.824   1.2279   36.779   1.7360   35.810   1.6753 0.9685669 2.412540 
1 1 1   12   11   32 o   17.407   2.1863   3.0637   0.5766   2.6935   1.2378   3.3866   1.0794   16.412   3.4156   18.403   2.7301 -1.991032 4.372650 
1 1 1   12   11   33 o   27.456   1.4764   7.5475   0.5938   7.2684   1.2180   7.8130   1.1586   26.960   2.1715   27.952   2.0009 -0.9918346 2.952732 
1 1 1   12   11   34 o   50.862   1.3337   25.730   0.9307   25.112   1.5646   26.637   2.2974   50.112   1.5375   51.611   2.1796 -1.499126 2.667308 
1 1 1   12   11   35 o   31.875   1.5104   10.160   0.7018   10.160   1.4656   10.160   1.3467   31.875   2.2215   31.875   2.0468 0.000000 3.020708 
1 1 1   12   11   36 o   26.053   1.3982   6.7871   0.5347   6.6841   1.0596   6.8921   1.0794   25.854   1.9738   26.253   1.9810 -0.3990879 2.796449 
1 1 1   12   11   37 o   39.487   1.3337   15.587   0.7622   14.864   1.4953   16.339   1.5547   38.553   1.8928   40.421   1.8794 -1.868267 2.667329 
1 1 1   12   11   38 o   63.678   1.1294   40.548   1.0298   40.105   2.0498   40.996   2.0696   63.328   1.5982   64.028   1.5963 -0.6997833 2.258848 
1 1 1   12   11   39 o   14.912   4.6578   2.2970   1.1622   1.7428   2.5449   2.7628   2.1389   13.202   7.5053   16.622   5.5182 -3.419981 9.315534 
1 1 1   12   12    0 o   75.922   2.5274   57.642   3.9015   57.642   3.9015   57.642   3.9015   75.922   2.5274   75.922   2.5274 -0.000000 0.000000 
1 1 1   12   12    1 o  111.291   2.1766  124.622   3.3877  130.048   6.0900  117.819   7.6348  114.039   2.6396  108.544   3.4617 5.494339 4.353236 
1 1 1   12   12    2 o   76.981   2.2704   59.240   2.5040   59.543   5.4067   58.979   4.6640   77.164   3.4273   76.798   2.9788 0.3666153 4.540864 
1 1 1   12   12    3 o   73.885   1.7604   54.620   1.8690   52.661   3.7629   56.553   3.7134   72.568   2.5480   75.201   2.4297 -2.633598 3.520738 
1 1 1   12   12    4 o   25.565   2.2807   6.5296   0.8491   6.5752   2.0003   6.4960   1.4755   25.642   3.6418   25.487   2.7465 0.1549397 4.561353 
1 1 1   12   12    5 o   75.181   1.0056   56.502   1.0788   57.662   2.2082   55.394   2.1092   75.935   1.4404   74.427   1.4037 1.508118 2.011242 
1 1 1   12   12    6 o   23.888   1.0249   5.6902   0.3540   5.9315   0.7724   5.4859   0.6536   24.355   1.5372   23.422   1.3559 0.9326859 2.049756 
1 1 1   12   12    7 o   91.353   1.1174   83.517   1.4496   84.666   2.7628   82.249   3.0499   92.014   1.4892   90.691   1.6662 1.322456 2.234721 
1 1 1   12   12    8 o   50.731   0.7614   25.732   0.5520   26.439   1.1190   25.043   1.0893   51.419   1.0768   50.043   1.0767 1.376114 1.522791 
1 1 1   12   12    9 o   57.362   0.7889   32.894   0.6457   33.351   1.3269   32.460   1.2576   57.751   1.1376   56.974   1.0932 0.7768364 1.577739 
1 1 1   12   12   10 o   51.007   0.9554   26.023   0.6980   25.707   1.4160   26.330   1.3764   50.702   1.3777   51.313   1.3241 -0.6115303 1.910873 
1 1 1   12   12   11 f   26.070   1.5402   6.7869   0.5908   6.3771   1.1388   7.2288   1.2279   25.253   2.1622   26.886   2.1940 -1.633327 3.080346 
1 1 1   12   12   12 o   45.489   1.1382   20.691   0.7451   20.181   1.4755   21.211   1.5052   44.923   1.6132   46.055   1.6061 -1.131966 2.276400 
1 1 1   12   12   13 o   14.002   2.3778   1.9590   0.5264   1.9211   1.0100   2.0003   1.0992   13.860   3.2602   14.143   3.4621 -0.2828913 4.755564 
1 1 1   12   12   14 o   28.169   1.4880   7.9398   0.6138   7.2189   1.2081   8.6844   1.2477   26.868   2.1613   29.469   2.0459 -2.601397 2.976066 
1 1 1   12   12   15 o   59.428   0.9785   35.322   0.8318   36.144   1.6636   34.500   1.6636   60.120   1.3680   58.737   1.3995 1.383015 1.957040 
1 1 1   12   12   16 o   30.597   1.4669   9.3624   0.6560   9.8331   1.3269   8.9023   1.2972   31.358   2.0488   29.837   2.1000 1.521097 2.933873 
1 1 1   12   12   17 o   39.801   0.8789   15.811   0.5011   16.547   1.0596   15.151   0.9506   40.678   1.2822   38.924   1.2026 1.754028 1.757872 
1 1 1   12   12   18 o   36.827   1.0320   13.581   0.5466   13.111   1.1289   14.022   1.0596   36.209   1.5267   37.446   1.3890 -1.236885 2.063995 
1 1 1   12   12   19 o   26.469   1.3827   6.9704   0.5339   7.6645   1.1586   6.3771   0.9902   27.685   2.0188   25.253   1.8899 2.431746 2.765415 
1 1 1   12   12   20 o   97.330   1.0619   94.727   1.4729   95.222   2.9707   94.241   2.9212   97.582   1.5105   97.078   1.4931 0.5036163 2.123881 
1 1 1   12   12   21 o   59.698   0.9828   35.631   0.8386   35.916   1.7230   35.361   1.6339   59.930   1.4207   59.466   1.3583 0.4644508 1.965539 
1 1 1   12   12   22 o   48.854   1.1034   23.896   0.7698   23.419   1.6339   24.320   1.4557   48.393   1.6597   49.316   1.4544 -0.9222488 2.206772 
1 1 1   12   12   23 o   48.704   1.0238   23.724   0.7152   23.875   1.4061   23.568   1.4557   48.862   1.4183   48.547   1.4768 0.3151398 2.047552 
1 1 1   12   12   24 o   43.854   1.1262   19.245   0.7103   18.696   1.4458   19.775   1.3962   43.239   1.6407   44.469   1.5431 -1.230633 2.252360 
1 1 1   12   12   25 o   9.8958   3.5226   0.9785   0.6152   1.1388   1.2873   0.8318   1.1784   10.671   4.9046   9.1203   5.0578 1.551030 7.045280 
1 1 1   12   12   26 f   55.250   1.0227   30.523   0.8095   29.895   1.6042   31.163   1.6339   54.677   1.4478   55.824   1.4447 -1.147064 2.045348 
1 1 1   12   12   27 o   35.637   1.3565   12.705   0.6981   12.616   1.4854   12.784   1.3170   35.519   2.0328   35.755   1.7966 -0.2361908 2.712940 
1 1 1   12   12   28 o   27.031   1.6212   7.3291   0.6427   6.8921   1.3368   7.7338   1.2378   26.253   2.4333   27.810   2.1429 -1.556913 3.242384 
1 1 1   12   12   29 o   64.297   1.0151   41.336   0.9331   41.798   1.8914   40.887   1.8418   64.651   1.4466   63.943   1.4244 0.7084465 2.030105 
1 1 1   12   12   30 o   16.954   2.3735   2.8996   0.6114   3.9907   1.3071   1.9409   1.1487   19.977   3.0403   13.932   3.6456 6.045142 4.746956 
1 1 1   12   12   31 o   24.152   1.5592   5.8246   0.5561   6.1593   1.1586   5.5156   1.0695   24.818   2.2336   23.485   2.1760 1.332529 3.118392 
1 1 1   12   12   32 o   39.080   1.3140   15.284   0.7422   14.933   1.5250   15.616   1.4458   38.643   1.9252   39.517   1.7888 -0.8741837 2.627949 
1 1 1   12   12   33 o   66.850   1.2534   44.589   1.1802   43.769   2.1191   45.620   2.6637   66.158   1.5826   67.543   1.9439 -1.385002 2.506699 
1 1 1   12   12   34 o   25.668   1.7099   6.6189   0.6440   6.1791   1.3665   7.0109   1.2180   24.858   2.6115   26.478   2.2079 -1.620312 3.419804 
1 1 1   12   12   35 o   49.750   1.1564   24.753   0.8267   24.607   1.6735   24.895   1.6339   49.606   1.6591   49.895   1.6113 -0.2886086 2.312761 
1 1 1   12   12   36 o   57.281   1.1570   32.811   0.9506   32.638   1.8914   32.985   1.9112   57.130   1.6320   57.432   1.6404 -0.3025284 2.313951 
1 1 1   12   13    0 o   33.318   3.1908   11.101   2.2280   11.101   2.2280   11.101   2.2280   33.318   3.1908   33.318   3.1908 -0.000000 0.000000 
1 1 1   12   13    1 o  105.507   1.3614  111.312   2.0494  110.877   4.0402  111.758   4.1590  105.298   1.9013  105.716   1.9491 -0.4176636 2.722842 
1 1 1   12   13    2 f   64.380   1.7789   41.355   1.6362   40.293   3.0103   42.620   3.5847   63.477   2.3285   65.284   2.6900 -1.807281 3.557830 
1 1 1   12   13    3 o   54.422   1.8599   29.266   1.4420   26.360   2.5449   33.064   3.3272   51.342   2.4213   57.501   2.8238 -6.159229 3.719759 
1 1 1   12   13    4 o   25.341   1.1075   6.4194   0.4067   6.4564   0.8714   6.3871   0.7625   25.409   1.6605   25.273   1.4660 0.1367683 2.215035 
1 1 1   12   13    5 o   29.366   1.1259   8.6152   0.4794   8.8627   1.0001   8.3873   0.9209   29.770   1.6349   28.961   1.5485 0.8093090 2.251848 
1 1 1   12   13    6 f   36.747   1.0868   13.477   0.5755   14.368   1.2081   12.665   1.0992   37.906   1.5614   35.588   1.5122 2.317493 2.173611 
1 1 1   12   13    7 o   19.574   1.5516   3.8241   0.4500   3.9313   0.9803   3.7332   0.8318   19.827   2.3347   19.322   2.0444 0.5058842 3.103286 
1 1 1   12   13    8 o   66.604   1.1196   44.260   1.0544   45.472   2.3370   43.264   1.9211   67.433   1.7111   65.775   1.4445 1.657738 2.239277 
1 1 1   12   13    9 f   16.608   2.0647   2.7367   0.5231   3.3569   1.1487   2.2181   0.9605   18.322   2.9045   14.893   2.9354 3.428470 4.129499 
1 1 1   12   13   10 o   57.748   1.0479   33.358   0.8663   32.777   1.7527   33.926   1.7131   57.251   1.5108   58.246   1.4525 -0.9945564 2.095763 
1 1 1   12   13   11 f   94.782   1.2082   89.843   1.6339   91.974   3.2777   87.725   3.2579   95.903   1.6939   93.662   1.7233 2.240990 2.416434 
1 1 1   12   13   12 o   0.0000   7.4799  -0.8645   0.5483  -0.7625   0.9605  -1.0001   1.2774   0.0000   9.8007   0.0000   11.302 0.000000 14.95976 
1 1 1   12   13   13 o   52.836   0.8779   27.925   0.6634   28.568   1.3170   27.271   1.3368   53.449   1.2181   52.222   1.2646 1.227596 1.755897 
1 1 1   12   13   14 o   63.167   1.1654   40.810   1.0068   34.391   2.2974   45.818   1.7923   58.644   1.9271   67.689   1.3112 -9.045425 2.330873 
1 1 1   12   13   15 o   89.368   1.1020   79.678   1.3948   82.527   3.0301   77.249   2.5845   90.844   1.6527   87.891   1.4582 2.952965 2.204059 
1 1 1   12   13   16 f   41.780   1.2045   17.642   0.7092   15.893   1.5646   19.092   1.2972   39.866   1.9162   43.694   1.4600 -3.827728 2.409066 
1 1 1   12   13   17 o   67.150   0.9396   45.081   0.9009   45.977   1.8319   44.214   1.7725   67.806   1.3377   66.494   1.3198 1.312454 1.879129 
1 1 1   12   13   18 o   74.651   0.9690   55.709   1.0316   56.563   2.1191   54.899   2.0102   75.208   1.3959   74.094   1.3443 1.114258 1.937957 
1 1 1   12   13   19 o   58.501   0.9351   34.223   0.7823   33.450   1.5547   35.005   1.5745   57.836   1.3288   59.165   1.3160 -1.328770 1.870122 
1 1 1   12   13   20 f   34.650   1.2976   12.018   0.6490   11.814   1.3764   12.200   1.2279   34.371   1.9472   34.928   1.7156 -0.5572853 2.595151 
1 1 1   12   13   21 o   76.230   1.0473   58.080   1.1351   57.543   2.1488   58.682   2.4063   75.857   1.4034   76.604   1.5548 -0.7469330 2.094505 
1 1 1   12   13   22 o   13.385   3.1593   1.8875   0.6631   1.2675   1.4557   2.4063   1.2180   11.258   5.2436   15.512   3.5253 -4.253838 6.318526 
1 1 1   12   13   23 o   34.429   1.4708   11.881   0.7334   11.408   1.5448   12.309   1.3962   33.775   2.2143   35.084   1.9364 -1.308647 2.941556 
1 1 1   12   13   24 o   11.780   3.2644   1.3755   0.6432   1.5349   1.4458   1.2477   1.1586   12.389   4.8755   11.170   4.3421 1.218935 6.528747 
1 1 1   12   13   25 o   36.818   1.2308   13.553   0.6558   13.735   1.3368   13.378   1.2873   37.060   1.7617   36.576   1.7194 0.4841156 2.461669 
1 1 1   12   13   26 o   30.695   1.4367   9.4273   0.6436   8.8131   1.2774   10.051   1.2972   29.687   2.0787   31.703   1.9838 -2.016285 2.873404 
1 1 1   12   13   27 o   40.218   1.3132   16.201   0.7617   15.557   1.5745   16.804   1.4755   39.442   1.9479   40.993   1.7618 -1.551189 2.626404 
1 1 1   12   13   28 o   38.123   1.3746   14.569   0.7564   13.844   1.5745   15.240   1.4557   37.207   2.0589   39.038   1.8219 -1.831249 2.749227 
1 1 1   12   13   29 o   29.664   1.5964   8.8185   0.6919   8.4468   1.4458   9.1597   1.3269   29.063   2.3891   30.265   2.1181 -1.201740 3.192763 
1 1 1   12   13   30 o   52.419   1.1283   27.478   0.8491   27.004   1.6933   27.954   1.7032   51.965   1.6045   52.872   1.5869 -0.9067650 2.256683 
1 1 1   12   13   31 o   18.917   3.3738   3.5798   1.0144   3.1886   1.9805   3.9907   2.0795   17.857   4.8790   19.977   4.6611 -2.120079 6.747587 
1 1 1   12   13   32 o   23.828   1.8812   5.7622   0.6572   4.7532   1.3764   6.6841   1.2576   21.802   2.9563   25.854   2.3274 -4.051941 3.762494 
1 1 1   12   13   33 o   28.950   3.8097   8.2776   1.6863   9.9915   3.8025   6.9119   3.0301   31.609   5.5310   26.290   5.2405 5.318924 7.619351 
1 1 1   12   14    0 o   30.704   4.4507   9.4271   2.9311   9.4271   2.9311   9.4271   2.9311   30.704   4.4507   30.704   4.4507 -0.000000 0.000000 
1 1 1   12   14    1 f   29.653   3.2869   8.8119   1.4828   8.0705   2.9806   9.5459   2.9509   28.409   4.8346   30.896   4.4544 -2.487915 6.573821 
1 1 1   12   14    2 o   9.5397   2.4966   0.9025   0.3904   0.9704   0.9110   0.8516   0.6833   9.8511   3.8656   9.2283   3.1607 0.6228151 4.993274 
1 1 1   12   14    3 o   61.347   1.1720   38.226   0.9941   33.609   2.2478   41.887   1.7824   57.973   1.9073   64.720   1.3627 -6.747234 2.344095 
1 1 1   12   14    4 o   49.912   0.9354   24.848   0.6640   25.796   1.4458   24.043   1.2279   50.790   1.4039   49.034   1.2365 1.755829 1.870778 
1 1 1   12   14    5 o   66.917   0.9967   44.776   0.9530   45.739   1.9211   43.828   1.8914   67.631   1.4057   66.203   1.4134 1.428017 1.993360 
1 1 1   12   14    6 o   32.843   1.1236   10.808   0.5297   10.506   1.1388   11.071   0.9902   32.414   1.7114   33.273   1.4562 -0.8592911 2.247120 
1 1 1   12   14    7 o   50.792   0.9425   25.751   0.6832   26.697   1.4557   24.914   1.2873   51.669   1.3899   49.914   1.2733 1.754650 1.884985 
1 1 1   12   14    8 o   53.026   0.9769   28.135   0.7372   27.855   1.5745   28.380   1.3863   52.778   1.4711   53.273   1.2856 -0.4948807 1.953718 
1 1 1   12   14    9 o   56.952   0.9449   32.436   0.7699   32.282   1.5448   32.589   1.5349   56.817   1.3435   57.087   1.3289 -0.2695045 1.889709 
1 1 1   12   14   10 o   33.434   1.1081   11.194   0.5331   10.932   1.1289   11.427   1.0100   33.064   1.6652   33.804   1.4623 -0.7404404 2.216125 
1 1 1   12   14   11 o   21.354   1.5663   4.6768   0.4760   3.8520   1.0794   5.3275   0.8516   19.627   2.5801   23.081   1.7764 -3.454760 3.132550 
1 1 1   12   14   12 o   34.611   1.0936   11.980   0.5471   12.358   1.0992   11.606   1.0893   35.154   1.5301   34.067   1.5629 1.087212 2.187142 
1 1 1   12   14   13 o   18.104   2.0203   3.2762   0.5538   3.2975   1.1982   3.2579   1.0299   18.159   3.0440   18.050   2.6572 0.1093922 4.040664 
1 1 1   12   14   14 o   42.841   1.0856   18.334   0.6647   18.626   1.4358   18.082   1.2378   43.158   1.6326   42.523   1.4314 0.6356506 2.171211 
1 1 1   12   14   15 o   61.106   1.0535   37.307   0.9183   37.986   1.9409   36.698   1.7428   61.632   1.5549   60.579   1.4218 1.053349 2.106965 
1 1 1   12   14   16 o   57.749   1.2396   33.168   1.0163   35.441   2.2677   31.321   1.8418   59.532   1.8750   55.965   1.6220 3.566658 2.479252 
1 1 1   12   14   17 o   50.594   1.2688   25.519   0.9092   26.340   2.0498   24.865   1.6339   51.323   1.9596   49.865   1.6123 1.458141 2.537567 
1 1 1   12   14   18 o   23.638   2.1188   5.4893   0.6925   6.0009   1.8716   5.1889   1.0992   24.497   3.5612   22.779   2.2969 1.717577 4.237635 
1 1 1   12   14   19 o   15.399   2.8471   2.3672   0.6991   2.0696   1.3368   2.6935   1.4656   14.386   4.0704   16.412   3.9819 -2.025634 5.694180 
1 1 1   12   14   20 o   40.720   1.1431   16.587   0.6704   16.359   1.3764   16.804   1.3071   40.446   1.6672   40.993   1.5645 -0.5471649 2.286289 
1 1 1   12   14   21 o   22.282   2.0087   4.9608   0.6725   5.1096   1.3962   4.8225   1.2972   22.605   2.9021   21.960   2.7779 0.6443882 4.017317 
1 1 1   12   14   22 o   52.006   1.1109   27.010   0.8272   27.905   1.7428   26.202   1.5745   52.825   1.6246   51.188   1.5155 1.637505 2.221760 
1 1 1   12   14   23 o   34.906   1.4982   12.101   0.7543   13.200   1.6834   11.210   1.3665   36.332   2.2472   33.481   1.9821 2.851048 2.996460 
1 1 1   12   14   24 o   46.727   1.1742   21.832   0.7896   22.102   1.5943   21.567   1.5646   47.013   1.6661   46.441   1.6550 0.5721893 2.348359 
1 1 1   12   14   25 o   43.076   1.2784   18.563   0.7945   18.161   1.6141   18.953   1.5646   42.616   1.8535   43.535   1.7613 -0.9195404 2.556846 
1 1 1   12   14   26 o   51.303   1.1621   26.322   0.8565   26.063   1.7230   26.578   1.7032   51.052   1.6605   51.554   1.6262 -0.5018425 2.324198 
1 1 1   12   14   27 o   64.860   1.1068   42.072   1.0274   42.650   2.0498   41.491   2.0597   65.307   1.5509   64.414   1.5794 0.8931351 2.213612 
1 1 1   12   14   28 o   31.765   1.7560   10.163   0.8076   9.3182   1.7428   10.893   1.5052   30.526   2.7324   33.004   2.2065 -2.478340 3.512079 
1 1 1   12   14   29 o   13.735   10.118   2.8857   1.9536   7.5456   4.2382  -1.0992   3.6243   27.469   6.8583   0.0000   19.038 27.46931 20.23523 
1 1 1   12   15    0 o   60.268   2.0597   36.322   2.5251   36.322   2.5251   36.322   2.5251   60.268   2.0597   60.268   2.0597 -0.000000 0.000000 
1 1 1   12   15    1 o   48.922   0.9796   23.960   0.6762   23.677   1.5052   24.192   1.2279   48.659   1.5228   49.185   1.2328 -0.5262756 1.959284 
1 1 1   12   15    2 o   49.407   0.8854   24.357   0.6235   25.340   1.3368   23.498   1.1685   50.339   1.3108   48.475   1.1906 1.863949 1.770776 
1 1 1   12   15    3 o   42.688   0.9211   18.154   0.5623   20.666   1.1982   15.933   1.0596   45.460   1.2993   39.916   1.3059 5.544098 1.842123 
1 1 1   12   15    4 o   78.899   0.9794   62.241   1.0996   62.504   2.2974   61.999   2.1092   79.059   1.4398   78.739   1.3282 0.3200455 1.958850 
1 1 1   12   15    5 o   24.244   1.6576   6.0047   0.5685   5.1493   1.3170   6.6544   1.0001   22.692   2.7369   25.796   1.8707 -3.104195 3.315150 
1 1 1   12   15    6 o   92.959   1.8989   86.322   2.5281   89.072   5.2780   83.794   4.8522   94.378   2.7560   91.539   2.6130 2.838882 3.797792 
1 1 1   12   15    7 o   23.424   1.7663   5.4678   0.6128   5.7929   1.3269   5.1889   1.1388   24.068   2.6145   22.779   2.3757 1.289389 3.532695 
1 1 1   12   15    8 f   47.173   1.0560   22.257   0.7154   21.785   1.4358   22.726   1.4259   46.675   1.5136   47.672   1.4728 -0.9971008 2.111926 
1 1 1   12   15    9 o   35.344   1.3187   12.492   0.6743   12.497   1.4160   12.487   1.2873   35.351   1.9491   35.337   1.7768 0.1400757E-01 2.637442 
1 1 1   12   15   10 o   19.228   2.4079   3.6673   0.7030   4.0105   1.5943   3.3965   1.2576   20.026   3.6482   18.430   3.1438 1.596504 4.815882 
1 1 1   12   15   11 o   30.456   1.7477   9.3321   0.7492   8.9518   1.7923   9.6053   1.2873   29.920   2.8587   30.992   2.0115 -1.072954 3.495483 
1 1 1   12   15   12 o   32.666   1.5513   10.639   0.7350   11.101   1.6042   10.249   1.3566   33.318   2.3262   32.014   2.0530 1.303513 3.102579 
1 1 1   12   15   13 o   39.287   1.3705   15.383   0.7741   16.141   1.6933   14.745   1.4259   40.176   2.0548   38.399   1.8139 1.776962 2.740916 
1 1 1   12   15   14 o   66.019   0.9954   43.598   0.9368   43.274   1.9508   43.897   1.8022   65.783   1.4664   66.255   1.3464 -0.4724808 1.990755 
1 1 1   12   15   15 o   17.265   2.0952   2.9336   0.5464   3.4856   1.2675   2.5152   0.9605   18.670   3.1318   15.859   2.7839 2.810470 4.190312 
1 1 1   12   15   16 o   27.028   1.7928   7.4927   0.6233   6.7039   1.7428   7.9318   0.9704   25.892   3.1714   28.163   1.6732 -2.271555 3.585656 
1 1 1   12   15   17 f   42.816   1.2419   18.320   0.7666   18.765   1.5844   17.904   1.4854   43.319   1.7917   42.313   1.7203 1.006069 2.483842 
1 1 1   12   15   18 o   21.917   2.1960   4.8396   0.7111   4.5254   1.6042   5.0898   1.2774   21.273   3.4850   22.561   2.6727 -1.287680 4.391913 
1 1 1   12   15   19 o   10.644   4.0510   1.1076   0.7424   1.8617   1.8121   0.5842   1.2576   13.644   5.5229   7.6436   5.9279 6.000665 8.101999 
1 1 1   12   15   20 o   19.581   2.6507   3.8260   0.8024   4.0501   1.6933   3.6243   1.5250   20.125   3.8406   19.038   3.6544 1.087276 5.301385 
1 1 1   12   15   21 o   36.231   1.5668   13.078   0.8119   13.556   1.8518   12.705   1.4458   36.819   2.4342   35.644   1.9734 1.175232 3.133646 
1 1 1   12   15   22 o   12.106   3.2561   1.4651   0.6631   1.4458   1.2972   1.4854   1.3566   12.024   4.5380   12.188   4.6707 -0.1635981 6.512160 
1 1 1   12   15   23 o   24.784   2.3072   6.1756   0.8364   5.9117   1.9310   6.3771   1.4755   24.314   3.6908   25.253   2.7695 -0.9389572 4.614306 
1 1 1   12   15   24 o   10.889   19.642   2.5040   4.9684  -1.3665   13.556   4.7433   7.8427   0.0000   36.819   21.779   13.698 -21.77901 39.28442 
1 1 1   12   16    0 o   20.850   2.4875   4.3472   1.0992   4.3472   1.0992   4.3472   1.0992   20.850   2.4875   20.850   2.4875 -0.000000 0.000000 
1 1 1   12   16    1 f   19.084   5.4603   5.0224   1.0262   6.1593   1.3863   1.7824   3.9511   24.818   2.6514   13.351   10.594 11.46715 10.92068 
1 1 1   12   16    2 o   32.293   1.5086   10.213   0.6897   8.9914   1.1685   11.972   1.6834   29.986   1.8889   34.601   2.3526 -4.614954 3.017107 
1 1 1   12   16    3 o   60.840   1.0184   36.943   0.8823   38.253   1.8914   35.797   1.6537   61.849   1.5106   59.831   1.3664 2.018246 2.036862 
1 1 1   12   16    4 o   48.985   2.1600   23.842   1.5323   26.400   3.3668   21.706   2.8123   51.381   3.1781   46.590   2.9262 4.790970 4.320057 
1 1 1   12   16    5 o   64.695   1.0645   41.841   0.9847   42.501   2.0201   41.214   1.9211   65.193   1.5313   64.198   1.4792 0.9949036 2.129063 
1 1 1   12   16    6 o   9.1826   3.8534   0.8113   0.6137   0.6833   0.9902   1.0199   1.6141   8.2660   4.6704   10.099   6.1305 -1.833256 7.706851 
1 1 1   12   16    7 o   8.0728   3.7029   0.6192   0.5351   0.9110   1.3863   0.4357   0.8714   9.5447   5.6123   6.6008   4.8321 2.943941 7.405893 
1 1 1   12   16    8 o   26.142   1.8760   6.7765   0.7144   7.3278   1.6537   6.3573   1.2576   27.070   2.8992   25.214   2.3814 1.856098 3.751908 
1 1 1   12   16    9 o   54.993   1.4804   30.291   1.1705   28.747   2.3865   31.777   2.2974   53.616   2.1812   56.371   2.0022 -2.755001 2.960765 
1 1 1   12   16   10 o   14.783   3.4259   2.2926   0.7841   1.6834   1.8220   2.7529   1.3764   12.975   5.7482   16.592   3.7289 -3.617146 6.851781 
1 1 1   12   16   11 o   15.482   2.4705   2.3594   0.5735   2.6043   1.4458   2.1983   0.9506   16.138   3.9869   14.827   2.9185 1.311164 4.940958 
1 1 1   12   16   12 o   23.012   2.1894   5.4803   0.6939   4.5650   1.7527   6.0801   1.1487   21.366   3.7692   24.658   2.2285 -3.291931 4.378745 
1 1 1   12   16   13 o   18.675   2.9061   3.7681   0.7679   4.7135   1.3170   2.4459   1.8418   21.711   2.8465   15.639   5.0675 6.071345 5.812250 
1 1 1   12   16   14 o   15.333   3.2608   2.2651   0.7811   3.5847   1.9409   1.3764   1.3071   18.933   4.5732   11.732   4.6494 7.201073 6.521614 
1 1 1   12   16   15 o   30.750   2.1168   9.2883   0.9176   10.368   2.3271   8.5854   1.5151   32.199   3.4308   29.301   2.4804 2.898270 4.233506 
1 1 1   12   16   16 o   36.118   1.8569   13.005   0.9446   13.289   2.2776   12.804   1.6141   36.454   3.0004   35.782   2.1885 0.6717072 3.713740 
1 1 1   12   16   17 o   2.9742   12.989   0.1148   1.6975   0.0495   6.3474   0.1386   2.3172   2.2251   23.067   3.7234   11.948 -1.498224 25.97759 
1 1 1   12   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    1 o   0.0000   9.5965  -4.4858   0.9209  -4.4858   0.9209  -4.4858   0.9209   0.0000   9.5965   0.0000   9.5965 -0.000000 0.000000 
1 1 1   13    0    2 o   52.136   1.3500   27.182   1.4259   27.182   1.4259   27.182   1.4259   52.136   1.3500   52.136   1.3500 -0.000000 0.000000 
1 1 1   13    0    3 o   86.620   1.6196   75.031   2.8321   75.031   2.8321   75.031   2.8321   86.620   1.6196   86.620   1.6196 -0.000000 0.000000 
1 1 1   13    0    4 o  100.943   1.6782  101.896   3.4163  101.896   3.4163  101.896   3.4163  100.943   1.6782  100.943   1.6782 -0.000000 0.000000 
1 1 1   13    0    5 o  124.750   1.8946  155.626   4.7631  155.626   4.7631  155.626   4.7631  124.750   1.8946  124.750   1.8946 -0.000000 0.000000 
1 1 1   13    0    6 o   24.476   2.4651   5.9910   1.2675   5.9910   1.2675   5.9910   1.2675   24.476   2.4651   24.476   2.4651 -0.000000 0.000000 
1 1 1   13    0    7 o   0.0000   17.293  -9.9321   2.9905  -9.9321   2.9905  -9.9321   2.9905   0.0000   17.293   0.0000   17.293 -0.000000 0.000000 
1 1 1   13    0    8 o  126.621   3.4145  160.330   8.7636  160.330   8.7636  160.330   8.7636  126.621   3.4145  126.621   3.4145 -0.000000 0.000000 
1 1 1   13    0    9 o   43.740   4.6334   19.131   4.2679   19.131   4.2679   19.131   4.2679   43.740   4.6334   43.740   4.6334 -0.000000 0.000000 
1 1 1   13    0   10 o   62.589   3.5688   39.174   4.5947   39.174   4.5947   39.174   4.5947   62.589   3.5688   62.589   3.5688 -0.000000 0.000000 
1 1 1   13    0   11 o  219.847   3.9308  483.326   17.438  483.326   17.438  483.326   17.438  219.847   3.9308  219.847   3.9308 -0.000000 0.000000 
1 1 1   13    0   12 o  122.495   2.4333  150.051   6.0207  150.051   6.0207  150.051   6.0207  122.495   2.4333  122.495   2.4333 -0.000000 0.000000 
1 1 1   13    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   16 o   22.073   1.9135   4.8720   0.8813   4.8720   0.8813   4.8720   0.8813   22.073   1.9135   22.073   1.9135 -0.000000 0.000000 
1 1 1   13    0   17 o   39.941   1.1969   15.953   0.9704   15.953   0.9704   15.953   0.9704   39.941   1.1969   39.941   1.1969 -0.000000 0.000000 
1 1 1   13    0   18 o   4.7724   3.7879   0.2278   0.5050   0.2278   0.5050   0.2278   0.5050   4.7724   3.7879   4.7724   3.7879 -0.000000 0.000000 
1 1 1   13    0   19 o   7.2445   3.8366   0.5248   0.7031   0.5248   0.7031   0.5248   0.7031   7.2445   3.8366   7.2445   3.8366 -0.000000 0.000000 
1 1 1   13    0   20 o   55.575   1.1027   30.886   1.2378   30.886   1.2378   30.886   1.2378   55.575   1.1027   55.575   1.1027 -0.000000 0.000000 
1 1 1   13    0   21 o   41.830   1.0982   17.498   0.9308   17.498   0.9308   17.498   0.9308   41.830   1.0982   41.830   1.0982 -0.000000 0.000000 
1 1 1   13    0   22 o   0.0000   6.5254  -0.2179   0.4258  -0.2179   0.4258  -0.2179   0.4258   0.0000   6.5254   0.0000   6.5254 -0.000000 0.000000 
1 1 1   13    0   23 o   28.496   1.3743   8.1200   0.8021   8.1200   0.8021   8.1200   0.8021   28.496   1.3743   28.496   1.3743 -0.000000 0.000000 
1 1 1   13    0   24 o   17.521   2.0301   3.0697   0.7526   3.0697   0.7526   3.0697   0.7526   17.521   2.0301   17.521   2.0301 -0.000000 0.000000 
1 1 1   13    0   25 o   14.317   2.3639   2.0498   0.7328   2.0498   0.7328   2.0498   0.7328   14.317   2.3639   14.317   2.3639 -0.000000 0.000000 
1 1 1   13    0   26 o   8.6752   3.9905   0.7526   0.8516   0.7526   0.8516   0.7526   0.8516   8.6752   3.9905   8.6752   3.9905 -0.000000 0.000000 
1 1 1   13    0   27 o   58.855   1.1662   34.639   1.3863   34.639   1.3863   34.639   1.3863   58.855   1.1662   58.855   1.1662 -0.000000 0.000000 
1 1 1   13    0   28 o   57.008   1.1692   32.500   1.3467   32.500   1.3467   32.500   1.3467   57.008   1.1692   57.008   1.1692 -0.000000 0.000000 
1 1 1   13    0   29 f   20.850   1.8857   4.3472   0.8219   4.3472   0.8219   4.3472   0.8219   20.850   1.8857   20.850   1.8857 -0.000000 0.000000 
1 1 1   13    0   30 o   20.778   2.3243   4.3174   1.0199   4.3174   1.0199   4.3174   1.0199   20.778   2.3243   20.778   2.3243 -0.000000 0.000000 
1 1 1   13    0   31 o   61.721   1.2704   38.095   1.5844   38.095   1.5844   38.095   1.5844   61.721   1.2704   61.721   1.2704 -0.000000 0.000000 
1 1 1   13    0   32 o   68.677   1.2007   47.165   1.6636   47.165   1.6636   47.165   1.6636   68.677   1.2007   68.677   1.2007 -0.000000 0.000000 
1 1 1   13    0   33 o   32.989   1.5973   10.883   1.0794   10.883   1.0794   10.883   1.0794   32.989   1.5973   32.989   1.5973 -0.000000 0.000000 
1 1 1   13    0   34 o   67.050   1.3597   44.957   1.8418   44.957   1.8418   44.957   1.8418   67.050   1.3597   67.050   1.3597 -0.000000 0.000000 
1 1 1   13    0   35 o   42.651   1.3823   18.191   1.1982   18.191   1.1982   18.191   1.1982   42.651   1.3823   42.651   1.3823 -0.000000 0.000000 
1 1 1   13    0   36 o   25.911   1.8273   6.7138   0.9803   6.7138   0.9803   6.7138   0.9803   25.911   1.8273   25.911   1.8273 -0.000000 0.000000 
1 1 1   13    0   37 o   26.646   1.9018   7.1000   1.0497   7.1000   1.0497   7.1000   1.0497   26.646   1.9018   26.646   1.9018 -0.000000 0.000000 
1 1 1   13    0   38 o   55.146   1.3920   30.410   1.5547   30.410   1.5547   30.410   1.5547   55.146   1.3920   55.146   1.3920 -0.000000 0.000000 
1 1 1   13    0   39 o   18.376   2.5688   3.3767   1.0100   3.3767   1.0100   3.3767   1.0100   18.376   2.5688   18.376   2.5688 -0.000000 0.000000 
1 1 1   13    0   40 o   24.658   2.0623   6.0801   1.0596   6.0801   1.0596   6.0801   1.0596   24.658   2.0623   24.658   2.0623 -0.000000 0.000000 
1 1 1   13    0   41 o   29.737   1.8568   8.8428   1.1388   8.8428   1.1388   8.8428   1.1388   29.737   1.8568   29.737   1.8568 -0.000000 0.000000 
1 1 1   13    0   42 o   18.723   2.6662   3.5055   1.0695   3.5055   1.0695   3.5055   1.0695   18.723   2.6662   18.723   2.6662 -0.000000 0.000000 
1 1 1   13    0   43 o   34.356   1.6879   11.804   1.1883   11.804   1.1883   11.804   1.1883   34.356   1.6879   34.356   1.6879 -0.000000 0.000000 
1 1 1   13    0   44 o   11.346   4.1023   1.2873   1.0992   1.2873   1.0992   1.2873   1.0992   11.346   4.1023   11.346   4.1023 -0.000000 0.000000 
1 1 1   13    0   45 o   4.5602   6.9591   0.2080   1.1190   0.2080   1.1190   0.2080   1.1190   4.5602   6.9591   4.5602   6.9591 -0.000000 0.000000 
1 1 1   13    0   46 o   93.418   1.6080   87.270   3.0301   87.270   3.0301   87.270   3.0301   93.418   1.6080   93.418   1.6080 -0.000000 0.000000 
1 1 1   13    1    0 o   75.609   1.2792   57.167   1.9508   57.167   1.9508   57.167   1.9508   75.609   1.2792   75.609   1.2792 -0.000000 0.000000 
1 1 1   13    1    1 o   0.0000   7.2445  -5.3021   0.5225  -4.7333   0.9803  -5.9513   1.1190   0.0000   9.9012   0.0000   10.578 0.000000 14.48899 
1 1 1   13    1    2 o   99.751   1.0590   99.494   1.5049  100.252   3.0499   98.757   2.9707  100.126   1.5116   99.376   1.4836 0.7494965 2.118054 
1 1 1   13    1    3 o  105.893   1.1044  112.127   1.6658  112.759   3.3767  111.511   3.2876  106.188   1.5782  105.599   1.5453 0.5891342 2.208830 
1 1 1   13    1    4 o   72.400   0.9944   52.441   1.0271   51.374   2.0894   53.473   2.0201   71.675   1.4430   73.125   1.3685 -1.449791 1.988710 
1 1 1   13    1    5 o   35.756   1.2628   12.799   0.6532   12.338   1.3368   13.240   1.2774   35.126   1.8540   36.386   1.7149 -1.260090 2.525513 
1 1 1   13    1    6 o   54.072   1.3591   29.207   1.0558   32.123   2.1884   26.489   2.0399   56.678   1.8988   51.467   1.9450 5.210110 2.718157 
1 1 1   13    1    7 o   53.069   3.6630   28.471   2.8233   25.459   6.1791   31.004   5.1988   50.457   5.7908   55.682   4.4875 -5.224628 7.326058 
1 1 1   13    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    9 o  187.712   5.3238   0.0000   0.0000  ?   ?   352.357   20.270  ?   ?   187.712   5.3238      ?      ? 
1 1 1   13    1   10 o  115.543   2.2150  133.736   3.6529  128.820   7.6149  138.267   7.0208  113.499   3.3065  117.587   2.9484 -4.088036 4.430100 
1 1 1   13    1   11 o  164.314   2.3138  270.589   5.3915  279.178   10.199  260.958   11.437  167.086   3.0248  161.542   3.5021 5.544388 4.627504 
1 1 1   13    1   12 f  178.257   2.7138  317.321   6.8962  327.829   14.537  307.836   13.121  181.061   3.9708  175.453   3.7001 5.607910 5.427502 
1 1 1   13    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   15 o   84.041   1.0624   70.448   1.2631   72.991   2.7628   68.307   2.3271   85.435   1.6019   82.648   1.3960 2.786629 2.124829 
1 1 1   13    1   16 o   56.724   0.7400   32.171   0.5989   31.787   1.1784   32.569   1.2180   56.380   1.0355   57.069   1.0573 -0.6895523 1.479956 
1 1 1   13    1   17 o   59.594   0.7860   35.515   0.6681   35.520   1.3665   35.510   1.3071   59.599   1.1356   59.590   1.0868 0.8308411E-02 1.571902 
1 1 1   13    1   18 o   61.099   0.7444   37.336   0.6486   37.827   1.2873   36.837   1.3071   61.504   1.0378   60.693   1.0674 0.8103638 1.488755 
1 1 1   13    1   19 o   34.896   0.9112   12.174   0.4579   11.814   0.9011   12.546   0.9308   34.371   1.2868   35.421   1.2904 -1.049950 1.822382 
1 1 1   13    1   20 o   68.380   0.8048   46.754   0.7846   47.096   1.5943   46.422   1.5448   68.626   1.1519   68.134   1.1244 0.4923630 1.609673 
1 1 1   13    1   21 o   50.848   0.7767   25.857   0.5643   25.736   1.1487   25.974   1.1091   50.731   1.1198   50.965   1.0767 -0.2336922 1.553438 
1 1 1   13    1   22 o   33.307   0.9430   11.081   0.4519   11.398   0.9506   10.794   0.8615   33.760   1.3797   32.854   1.2860 0.9067879 1.886084 
1 1 1   13    1   23 o   38.306   0.8728   14.678   0.4802   14.972   0.9506   14.378   0.9704   38.694   1.2095   37.919   1.2587 0.7755165 1.745642 
1 1 1   13    1   24 o   56.012   1.1006   31.358   0.8826   31.866   1.8319   30.886   1.7032   56.450   1.6000   55.575   1.5118 0.8751068 2.201225 
1 1 1   13    1   25 o   37.012   0.8837   13.691   0.4699   13.428   0.9110   13.972   0.9704   36.644   1.2227   37.380   1.2763 -0.7357597 1.767449 
1 1 1   13    1   26 o   58.454   0.8098   34.166   0.6754   34.262   1.3863   34.074   1.3170   58.534   1.1725   58.373   1.1174 0.1609344 1.619659 
1 1 1   13    1   27 o   53.221   0.8707   28.353   0.6583   27.905   1.4061   28.747   1.2378   52.825   1.3146   53.616   1.1422 -0.7907677 1.741450 
1 1 1   13    1   28 o   21.027   1.3995   4.4206   0.4355   4.4561   0.8912   4.3868   0.8516   21.109   2.0148   20.945   1.9429 0.1648293 2.798962 
1 1 1   13    1   29 o  111.296   1.0392  123.858   1.6456  124.424   3.3569  123.315   3.2282  111.545   1.4947  111.047   1.4441 0.4982529 2.078386 
1 1 1   13    1   30 o   4.7464   4.5919   0.2611   0.3851   0.9011   0.8516  -0.2674   0.7031   9.4927   3.7463   0.0000   8.3849 9.492728 9.183792 
1 1 1   13    1   31 o   12.448   2.4933   1.5611   0.4939   1.1190   0.9407   2.0498   1.0398   10.578   3.7735   14.317   3.2600 -3.738969 4.986681 
1 1 1   13    1   32 o   17.197   1.8076   2.9666   0.4703   2.5746   0.9308   3.3668   0.9506   16.046   2.6772   18.349   2.4296 -2.303251 3.615290 
1 1 1   13    1   33 o   81.483   0.9677   66.390   1.1225   66.564   2.3271   66.227   2.1686   81.587   1.4139   81.380   1.3217 0.2065964 1.935425 
1 1 1   13    1   34 o   68.221   0.8950   46.543   0.8714   46.779   1.7329   46.304   1.7527   68.395   1.2553   68.047   1.2759 0.3483582 1.789920 
1 1 1   13    1   35 o   40.042   1.0605   16.039   0.6115   16.755   1.2279   15.329   1.2180   40.933   1.4734   39.152   1.5257 1.780544 2.121019 
1 1 1   13    1   36 o   19.768   1.7218   3.9128   0.5099   3.5451   1.0100   4.2877   1.0299   18.828   2.5144   20.707   2.3530 -1.878531 3.443664 
1 1 1   13    1   37 o   43.168   0.9703   18.638   0.6016   19.339   1.2081   17.943   1.1982   43.977   1.3528   42.359   1.3915 1.617218 1.940650 
1 1 1   13    1   38 o   27.397   1.2624   7.5059   0.5050   7.4961   1.0001   7.5159   1.0199   27.379   1.7693   27.415   1.8010 -0.3614426E-01 2.524708 
1 1 1   13    1   39 o   52.800   0.9985   27.890   0.7547   28.321   1.4755   27.440   1.5448   53.217   1.3687   52.383   1.4543 0.8345757 1.997064 
1 1 1   13    1   40 o   53.435   1.0064   28.558   0.7686   28.440   1.6042   28.667   1.4755   53.329   1.4834   53.542   1.3606 -0.2131119 2.012877 
1 1 1   13    1   41 o   31.114   1.6507   9.8023   0.7406   11.101   1.4061   8.3576   1.5646   33.318   2.0473   28.910   2.5900 4.407990 3.301430 
1 1 1   13    1   42 o   63.593   1.2411   40.430   1.1304   40.045   2.1983   40.838   2.3271   63.281   1.7137   63.904   1.7955 -0.6228600 2.482099 
1 1 1   13    1   43 o   56.782   1.2666   32.226   1.0297   31.925   1.9607   32.559   2.1686   56.503   1.7092   57.061   1.8697 -0.5580597 2.533162 
1 1 1   13    1   44 o   31.176   1.8315   9.7525   0.8332   10.160   1.5646   9.2885   1.7824   31.875   2.3664   30.477   2.7960 1.397577 3.662990 
1 1 1   13    1   45 o   42.910   1.4306   18.452   0.8858   19.508   1.7329   17.349   1.8121   44.168   1.9200   41.652   2.1213 2.515419 2.861196 
1 1 1   13    1   46 o   23.450   2.4530   5.5583   0.8624   6.2880   1.6537   4.7631   1.8022   25.076   3.1051   21.824   3.7984 3.251511 4.906090 
1 1 1   13    2    0 o   24.110   3.5036   5.8127   1.8121   5.8127   1.8121   5.8127   1.8121   24.110   3.5036   24.110   3.5036 -0.000000 0.000000 
1 1 1   13    2    1 o   51.323   2.2838   0.0000   0.0000  ?   ?    26.340   2.3964  ?   ?    51.323   2.2838      ?      ? 
1 1 1   13    2    2 o   95.103   1.4740   90.708   1.9582   92.587   3.5055   88.329   4.4363   96.222   1.8046   93.984   2.3312 2.238640 2.948085 
1 1 1   13    2    3 o   0.0000   12.498  -4.3085   1.4988  -3.6837   2.4954  -5.2483   3.7530   0.0000   15.797   0.0000   19.373 0.000000 24.99683 
1 1 1   13    2    4 o   38.758   2.8583   15.022   2.2974   15.022   2.2974  ?   ?    38.758   2.8583  ?   ?       ?      ? 
1 1 1   13    2    5 o   66.031   2.4514   43.600   3.2975   43.600   3.2975  ?   ?    66.031   2.4514  ?   ?       ?      ? 
1 1 1   13    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2    8 o  112.509   2.8250  126.582   6.4366  126.582   6.4366  ?   ?   112.509   2.8250  ?   ?       ?      ? 
1 1 1   13    2    9 o  118.185   2.9747  139.602   5.0467  141.436   10.586  137.931   9.6449  118.927   4.3702  117.444   4.0368 1.483032 5.949329 
1 1 1   13    2   10 o  163.130   3.4731  263.691   8.0330  293.497   18.171  240.074   14.398  171.318   5.2236  154.943   4.5786 16.37447 6.946225 
1 1 1   13    2   11 o  137.516   5.0314  189.106   14.091  189.106   14.091  ?   ?   137.516   5.0314  ?   ?       ?      ? 
1 1 1   13    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   14 o   55.275   1.0297   30.563   0.8128   30.747   1.5547   30.361   1.7032   55.450   1.3846   55.101   1.5245 0.3493385 2.059384 
1 1 1   13    2   15 o  139.845   1.2145  195.393   2.4113  200.019   5.0502  191.166   4.6145  141.428   1.7743  138.263   1.6588 3.165192 2.428950 
1 1 1   13    2   16 o   8.0862   1.8558   0.6667   0.2425   0.5050   0.4951   0.8219   0.4753   7.1065   2.8942   9.0659   2.3237 -1.959373 3.711595 
1 1 1   13    2   17 o   92.892   0.9114   86.289   1.2056   86.775   2.4162   85.804   2.4063   93.153   1.2880   92.631   1.2899 0.5223465 1.822828 
1 1 1   13    2   18 o   53.547   0.7222   28.673   0.5520   28.757   1.0992   28.588   1.1091   53.625   1.0153   53.468   1.0273 0.1571884 1.444302 
1 1 1   13    2   19 o   59.900   0.7474   35.881   0.6387   36.362   1.2774   35.401   1.2774   60.301   1.0501   59.499   1.0640 0.8017845 1.494871 
1 1 1   13    2   20 o   71.440   0.7950   51.036   0.8095   51.195   1.6240   50.879   1.6141   71.551   1.1260   71.329   1.1226 0.2217789 1.589999 
1 1 1   13    2   21 o   36.303   0.8607   13.256   0.4436   12.279   0.9506   14.111   0.8318   35.041   1.3312   37.565   1.0913 -2.523136 1.721319 
1 1 1   13    2   22 o   72.325   0.8022   52.312   0.8268   51.908   1.6636   52.710   1.6438   72.047   1.1454   72.602   1.1234 -0.5545120 1.604349 
1 1 1   13    2   23 o   37.093   0.8851   13.751   0.4661   13.844   1.0299   13.675   0.8516   37.207   1.3591   36.980   1.1341 0.2269135 1.770112 
1 1 1   13    2   24 o   37.372   0.8528   13.961   0.4577   13.735   0.8912   14.200   0.9407   37.060   1.1835   37.683   1.2282 -0.6226807 1.705616 
1 1 1   13    2   25 o   15.935   1.5811   2.5339   0.3796   2.6340   0.8120   2.4459   0.7130   16.230   2.3338   15.639   2.1338 0.5903711 3.162251 
1 1 1   13    2   26 o   69.420   0.9319   48.197   0.9234   46.937   1.8418   49.463   1.8518   68.511   1.3313   70.330   1.3044 -1.818718 1.863783 
1 1 1   13    2   27 o  113.573   1.0079  128.988   1.6289  129.088   3.2678  128.890   3.2480  113.617   1.4291  113.530   1.4216 0.8719635E-01 2.015720 
1 1 1   13    2   28 o   51.787   0.8587   26.819   0.6362   26.430   1.2675   27.212   1.2774   51.410   1.2183   52.165   1.2104 -0.7552910 1.717339 
1 1 1   13    2   29 f   31.131   1.1620   9.6945   0.5248   10.051   1.0497   9.3380   1.0497   31.703   1.6143   30.558   1.6717 1.145130 2.323967 
1 1 1   13    2   30 o   95.952   0.9421   92.067   1.2873   91.904   2.5647   92.231   2.5845   95.867   1.3284   96.037   1.3363 -0.1702881 1.884264 
1 1 1   13    2   31 o   74.265   1.0758   53.111   1.0827   44.699   1.7527   66.703   2.8321   66.858   1.2982   81.672   1.7158 -14.81400 2.151572 
1 1 1   13    2   32 o   84.228   1.2770   70.930   1.5367   70.188   3.0103   71.703   3.1391   83.778   1.7777   84.678   1.8337 -0.8993835 2.553966 
1 1 1   13    2   33 o   30.881   1.1975   9.5351   0.5371   9.9618   1.0893   9.1201   1.0596   31.562   1.6808   30.200   1.7061 1.362822 2.394960 
1 1 1   13    2   34 o   29.664   1.3444   8.7744   0.5780   8.4468   1.0695   9.1597   1.2576   29.063   1.7851   30.265   2.0109 -1.201740 2.688860 
1 1 1   13    2   35 o   55.374   0.8970   30.663   0.7105   30.697   1.4259   30.628   1.4160   55.405   1.2722   55.343   1.2649 0.6259155E-01 1.794017 
1 1 1   13    2   36 f   54.019   1.1479   29.201   0.8872   29.628   1.7032   28.737   1.8518   54.432   1.5427   53.607   1.7002 0.8249054 2.295769 
1 1 1   13    2   37 o   26.794   1.8824   7.2292   0.7406   7.8526   1.4061   6.5356   1.5646   28.022   2.4057   25.565   2.8960 2.457708 3.764856 
1 1 1   13    2   38 o   54.340   1.1844   29.519   0.9210   29.331   1.7527   29.727   1.9409   54.158   1.5947   54.522   1.7517 -0.3644600 2.368882 
1 1 1   13    2   39 o   47.900   1.2811   22.941   0.8826   22.875   1.7032   23.013   1.8319   47.827   1.7486   47.972   1.8728 -0.1447105 2.562257 
1 1 1   13    2   40 o   86.875   1.2289   75.438   1.5239   73.813   2.9707   77.150   3.1292   85.914   1.7118   87.835   1.7636 -1.920647 2.457754 
1 1 1   13    2   41 o   61.072   1.2301   37.299   1.0756   37.342   2.0795   37.253   2.2280   61.108   1.6784   61.035   1.7987 0.7296371E-01 2.460190 
1 1 1   13    2   42 o   39.284   1.5232   15.437   0.8684   15.596   1.6933   15.270   1.7824   39.492   2.0886   39.076   2.2178 0.4159164 3.046458 
1 1 1   13    2   43 o   43.971   1.3873   19.263   0.8659   18.706   1.5448   19.973   1.9706   43.250   1.7504   44.691   2.1528 -1.441311 2.774638 
1 1 1   13    2   44 o   23.884   2.2744   5.7324   0.8098   6.0207   1.5052   5.3968   1.7527   24.537   2.8962   23.231   3.5076 1.306000 4.548749 
1 1 1   13    2   45 o   16.254   3.0732   2.6186   0.7943   2.2974   1.4458   3.0103   1.7626   15.157   4.1901   17.350   4.4968 -2.193268 6.146376 
1 1 1   13    2   46 o   57.078   1.7323   32.818   1.3642   31.212   3.2579   33.975   2.3469   55.868   2.8433   58.288   1.9795 -2.420166 3.464567 
1 1 1   13    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    7 o  108.730   2.0282  118.540   3.1208  121.829   5.7731  114.670   6.7930  110.376   2.5849  107.084   3.1262 3.292297 4.056469 
1 1 1   13    3    8 o  103.771   2.1322  108.036   3.1403  112.046   5.8622  103.411   6.7633  105.852   2.7338  101.691   3.2728 4.160538 4.264334 
1 1 1   13    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3   12 o   44.077   1.9416   20.580   1.0463   23.043   1.6240   16.121   2.9410   48.003   1.6628   40.151   3.5091 7.851910 3.883101 
1 1 1   13    3   13 o   77.515   1.0985   60.112   1.2153   61.454   2.3964   58.731   2.4657   78.393   1.5138   76.636   1.5922 1.756554 2.196966 
1 1 1   13    3   14 f   37.073   0.8828   13.749   0.4704   14.309   0.9407   13.190   0.9407   37.827   1.2237   36.318   1.2728 1.509163 1.765623 
1 1 1   13    3   15 o   43.629   0.8548   19.020   0.5343   20.013   1.0992   18.082   1.0398   44.736   1.2121   42.523   1.2055 2.212933 1.709502 
1 1 1   13    3   16 o   42.717   0.8609   18.252   0.5273   18.716   1.0497   17.785   1.0596   43.261   1.1966   42.172   1.2381 1.089535 1.721818 
1 1 1   13    3   17 f   89.778   1.0909   80.597   1.3871   80.655   2.9806   80.546   2.5944   89.808   1.6444   89.748   1.4339 0.6066132E-01 2.181791 
1 1 1   13    3   18 o   34.016   1.0383   11.566   0.5011   11.616   1.1289   11.526   0.9011   34.082   1.6177   33.951   1.3021 0.1310005 2.076690 
1 1 1   13    3   19 o   54.358   0.7522   29.456   0.5822   27.281   1.0992   31.906   1.2378   52.231   1.0418   56.485   1.0853 -4.253662 1.504389 
1 1 1   13    3   20 o  122.393   1.1500  149.861   2.0027  145.348   4.0303  154.319   3.9808  120.560   1.6601  124.225   1.5920 -3.665077 2.300076 
1 1 1   13    3   21 o   32.785   0.8038   10.757   0.3788   10.269   0.7625   11.239   0.7526   32.045   1.1684   33.525   1.1042 -1.480003 1.607644 
1 1 1   13    3   22 o   30.781   1.0466   9.4915   0.4654   8.6943   0.9308   10.289   0.9308   29.486   1.5383   32.076   1.4196 -2.589725 2.093201 
1 1 1   13    3   23 o   75.323   0.8601   56.742   0.9234   55.236   1.8418   58.256   1.8518   74.321   1.2290   76.326   1.2036 -2.004852 1.720154 
1 1 1   13    3   24 o   22.831   1.1476   5.2106   0.3836   5.3671   0.7823   5.0601   0.7526   23.167   1.6310   22.495   1.6148 0.6722794 2.295153 
1 1 1   13    3   25 o   63.253   0.8370   40.027   0.7544   40.550   1.4656   39.471   1.5547   63.679   1.1405   62.826   1.2253 0.8532143 1.673991 
1 1 1   13    3   26 o   11.047   2.3861   1.2551   0.4184   0.8318   0.8318   1.6834   0.8417   9.1203   3.7778   12.975   2.9160 -3.854307 4.772254 
1 1 1   13    3   27 o   17.627   1.6307   3.1007   0.4321   3.2777   0.9110   2.9410   0.8219   18.104   2.3619   17.149   2.2488 0.9550228 3.261304 
1 1 1   13    3   28 o   86.797   0.9029   75.337   1.1164   75.397   2.2478   75.278   2.2181   86.831   1.2849   86.763   1.2690 0.6845856E-01 1.805889 
1 1 1   13    3   29 o   27.907   1.2173   7.7893   0.4951   7.6843   1.0001   7.8922   0.9803   27.721   1.7488   28.093   1.6937 -0.3725796 2.434567 
1 1 1   13    3   30 o   82.636   0.8936   68.284   1.0517   68.426   2.1488   68.148   2.0597   82.720   1.2888   82.552   1.2382 0.1677704 1.787249 
1 1 1   13    3   31 o   98.018   0.9983   96.076   1.3938   95.073   2.7826   97.083   2.7925   97.505   1.4166   98.531   1.4070 -1.025414 1.996602 
1 1 1   13    3   32 o   28.108   1.6317   7.9514   0.6622   8.3675   1.2081   7.4466   1.4656   28.927   2.0178   27.288   2.5648 1.638214 3.263382 
1 1 1   13    3   33 o   50.890   1.1157   25.914   0.8136   26.330   1.5745   25.469   1.6834   51.313   1.5119   50.467   1.6412 0.8464394 2.231426 
1 1 1   13    3   34 o   61.209   1.0881   37.461   0.9517   37.352   1.8319   37.580   1.9805   61.116   1.4808   61.302   1.5946 -0.1860466 2.176126 
1 1 1   13    3   35 o   16.055   2.8333   2.6691   0.6991   3.3965   1.3368   1.8716   1.4656   18.430   3.3266   13.680   4.5873 4.749187 5.666518 
1 1 1   13    3   36 o   75.712   1.2660   57.362   1.3657   56.572   2.8717   58.078   2.6043   75.215   1.8854   76.209   1.6899 -0.9940109 2.531906 
1 1 1   13    3   37 o   16.962   2.6057   2.9203   0.6815   3.3668   1.2972   2.4261   1.4358   18.349   3.2475   15.576   4.0759 2.772983 5.211443 
1 1 1   13    3   38 o   9.5058   4.5754   0.7899   0.4796  -0.5842   0.7130   3.6144   1.4656   0.0000   8.4438   19.012   3.5272 -19.01152 9.150868 
1 1 1   13    3   39 o  104.688   1.2913  109.595   1.9285  109.788   3.8520  109.402   3.8619  104.780   1.8223  104.595   1.8301 0.1844482 2.582667 
1 1 1   13    3   40 o   28.641   1.7553   8.2281   0.7250   8.4071   1.2972   8.0011   1.6438   28.995   2.1567   28.286   2.7700 0.7087803 3.510632 
1 1 1   13    3   41 o   58.741   1.2505   34.465   1.0527   33.341   2.0201   35.688   2.1983   57.742   1.7235   59.740   1.8124 -1.997646 2.501085 
1 1 1   13    3   42 o   79.459   1.2566   62.992   1.4248   58.741   2.7133   67.693   3.0004   76.643   1.7501   82.276   1.8036 -5.632935 2.513144 
1 1 1   13    3   43 o   46.055   2.2786   21.205   1.5236   21.132   2.8321   21.290   3.2975   45.969   2.9836   46.141   3.4447 -0.1720123 4.557155 
1 1 1   13    3   44 o   83.721   1.2974   70.063   1.5493   69.366   2.9707   70.822   3.2381   83.286   1.7647   84.156   1.9024 -0.8693466 2.594858 
1 1 1   13    3   45 f   29.970   1.9768   9.0093   0.8730   9.5657   1.6933   8.4170   1.8022   30.928   2.6260   29.012   2.9555 1.916361 3.953552 
1 1 1   13    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    9 o   0.0000   10.341  -3.5101   0.9813  -2.2181   1.5250  -5.8424   2.7529   0.0000   12.349   0.0000   16.592 0.000000 20.68294 
1 1 1   13    4   10 o   71.172   0.9699   50.795   0.9597   51.720   1.7032   49.601   2.1983   71.917   1.1746   70.428   1.5438 1.488716 1.939804 
1 1 1   13    4   11 o   31.159   0.8815   9.7054   0.3955   9.8133   0.8219   9.6053   0.7625   31.326   1.2855   30.992   1.2066 0.3336906 1.763057 
1 1 1   13    4   12 o   77.138   0.9137   59.503   1.0051   59.325   2.0003   59.682   2.0201   77.023   1.2877   77.254   1.2966 -0.2310715 1.827380 
1 1 1   13    4   13 o   28.277   1.0908   7.9936   0.4477   8.0903   0.9209   7.9021   0.8714   28.443   1.5753   28.111   1.5094 0.3326817 2.181701 
1 1 1   13    4   14 o   51.953   0.8035   26.995   0.5966   27.885   1.1982   26.113   1.1883   52.806   1.1226   51.101   1.1498 1.705883 1.606904 
1 1 1   13    4   15 o  101.263   1.1372  102.547   1.6413  104.322   3.2876  100.777   3.2777  102.138   1.5969  100.388   1.6195 1.750427 2.274368 
1 1 1   13    4   16 o   41.489   0.8532   17.224   0.5075   17.904   1.0100   16.537   1.0199   42.313   1.1772   40.666   1.2353 1.646854 1.706374 
1 1 1   13    4   17 o   29.157   1.1053   8.4992   0.4676   8.5755   0.9605   8.4269   0.9110   29.284   1.5965   29.029   1.5289 0.2547207 2.210509 
1 1 1   13    4   18 f   70.358   0.8830   49.504   0.8862   49.690   1.7527   49.314   1.7923   70.491   1.2324   70.224   1.2648 0.2674179 1.765945 
1 1 1   13    4   19 o   41.946   0.9407   17.592   0.5668   17.230   1.1190   17.963   1.1487   41.509   1.3267   42.383   1.3341 -0.8734741 1.881467 
1 1 1   13    4   20 o   41.066   0.9850   16.843   0.5805   16.319   1.1091   17.418   1.2180   40.397   1.3502   41.735   1.4345 -1.338287 1.969976 
1 1 1   13    4   21 o   57.137   0.7946   32.703   0.6362   32.143   1.4259   33.153   1.1487   56.695   1.2439   57.579   0.9890 -0.8838806 1.589157 
1 1 1   13    4   22 o   32.027   0.7635   10.259   0.3515   9.9816   0.7031   10.536   0.7031   31.594   1.0937   32.459   1.0655 -0.8657417 1.526953 
1 1 1   13    4   23 o   79.928   0.9944   63.885   1.1337   63.871   2.2875   63.900   2.2478   79.919   1.4185   79.938   1.3938 -0.1857758E-01 1.988721 
1 1 1   13    4   24 o   35.048   0.8641   12.285   0.4356   12.220   0.8813   12.348   0.8615   34.957   1.2386   35.140   1.2052 -0.1836472 1.728186 
1 1 1   13    4   25 o  123.579   1.1265  152.639   1.9765  154.636   4.1392  150.814   3.7827  124.353   1.6533  122.806   1.5306 1.546501 2.253021 
1 1 1   13    4   26 o   72.239   0.8725   52.200   0.8986   53.295   1.7824   51.087   1.8121   73.003   1.2107   71.475   1.2566 1.528427 1.745003 
1 1 1   13    4   27 o   11.650   2.1518   1.4329   0.3802   0.8912   0.8021   1.9211   0.7229   9.4404   3.5723   13.860   2.3999 -4.419828 4.303616 
1 1 1   13    4   28 o   19.908   1.9817   3.9668   0.5966   4.1689   1.1883   3.7629   1.1982   20.418   2.7277   19.398   2.8753 1.019682 3.963308 
1 1 1   13    4   29 o   82.891   1.0693   68.689   1.2646   70.624   2.5746   66.821   2.4855   84.038   1.5181   81.744   1.5064 2.293686 2.138674 
1 1 1   13    4   30 o   65.941   1.0865   43.455   1.0234   42.679   1.9706   44.293   2.1290   65.329   1.4912   66.553   1.5807 -1.223885 2.173068 
1 1 1   13    4   31 o   34.057   1.4998   11.554   0.7408   10.873   1.3764   12.348   1.6042   32.974   2.0250   35.140   2.2129 -2.166153 2.999562 
1 1 1   13    4   32 o   13.581   2.9494   1.8417   0.6526   1.7131   1.2576   1.9805   1.3566   13.089   4.1472   14.073   4.1948 -0.9843512 5.898766 
1 1 1   13    4   33 o   47.583   1.1375   22.646   0.7753   22.716   1.4755   22.568   1.6339   47.661   1.5235   47.505   1.6896 0.1560783 2.275078 
1 1 1   13    4   34 o   60.226   1.2784   36.493   1.0942   33.163   2.2974   39.521   2.0894   57.587   1.9613   62.865   1.6404 -5.277874 2.556859 
1 1 1   13    4   35 o   67.464   1.1487   45.511   1.1090   44.313   2.1983   46.729   2.2379   66.568   1.6312   68.359   1.6178 -1.790733 2.297386 
1 1 1   13    4   36 o   22.063   2.2284   4.8484   0.7422   4.2778   1.3962   5.4958   1.5844   20.683   3.1374   23.443   3.1655 -2.760258 4.456847 
1 1 1   13    4   37 o   38.095   1.6557   14.510   0.9082   14.487   1.6636   14.537   2.0003   38.062   2.1260   38.127   2.5387 -0.6498718E-01 3.311303 
1 1 1   13    4   38 o   80.459   1.2418   64.738   1.4284   64.435   2.8618   65.039   2.8519   80.271   1.7632   80.647   1.7492 -0.3753738 2.483647 
1 1 1   13    4   39 o   24.349   2.2389   5.8956   0.8169   5.2978   1.5151   6.5950   1.7725   23.017   3.0845   25.681   3.2460 -2.663815 4.477777 
1 1 1   13    4   40 o   97.998   1.2603   96.006   1.7619   93.905   3.4559   98.192   3.5946   96.904   1.7671   99.092   1.7975 -2.187660 2.520583 
1 1 1   13    4   41 o   36.345   1.7735   13.165   0.9377   12.497   1.7428   13.943   2.0300   35.351   2.3846   37.340   2.6259 -1.988911 3.547098 
1 1 1   13    4   42 o   55.975   1.2891   31.287   1.0351   30.044   1.9805   32.648   2.1686   54.812   1.7778   57.139   1.8672 -2.326317 2.578146 
1 1 1   13    4   43 o   45.093   1.4855   20.213   0.9631   18.458   1.7725   22.300   2.1092   42.963   2.0156   47.223   2.1828 -4.260235 2.971055 
1 1 1   13    4   44 o   10.566   4.2797   1.4018   0.4312   4.4660   1.2675  -0.1782   0.6536   21.133   2.8118   0.0000   8.0843 21.13288 8.559340 
1 1 1   13    4   45 o   49.413   2.8494   24.520   1.9432   23.924   4.8819   24.914   3.2282   48.912   4.7589   49.914   3.1353 -1.001995 5.698880 
1 1 1   13    5    0 o   42.627   1.7973   18.171   1.5646   18.171   1.5646   18.171   1.5646   42.627   1.7973   42.627   1.7973 -0.000000 0.000000 
1 1 1   13    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    5    2 o   43.303   1.4342   18.765   0.8955   16.339   1.7428   21.330   1.8418   40.421   2.1012   46.184   1.9527 -5.762684 2.868491 
1 1 1   13    5    3 o   48.082   1.0507   23.118   0.7253   22.271   1.4358   23.984   1.4656   47.192   1.4975   48.973   1.4741 -1.781437 2.101330 
1 1 1   13    5    4 o   34.052   3.2381   11.592   1.6611   11.685   3.4559   11.507   3.1985   34.183   4.7281   33.921   4.4258 0.2617188 6.476298 
1 1 1   13    5    5 o   85.327   1.7389   73.017   2.0268   71.654   4.9215   73.971   3.4460   84.649   2.8587   86.006   1.9806 -1.357803 3.477790 
1 1 1   13    5    6 o   17.095   4.1927   3.0166   0.9029   3.1391   1.2675   2.7133   3.1391   17.717   3.2744   16.472   7.7196 1.245426 8.385351 
1 1 1   13    5    7 o   94.588   1.3709   89.666   1.8357   92.082   3.4361   86.894   3.9412   95.960   1.7740   93.217   2.0905 2.742874 2.741794 
1 1 1   13    5    8 o   40.911   1.3023   16.770   0.7642   17.210   1.4358   16.270   1.6339   41.485   1.6959   40.336   1.9769 1.149738 2.604663 
1 1 1   13    5    9 o   45.793   2.2792   20.768   1.4910   19.458   2.5944   22.538   3.5055   44.111   2.8488   47.474   3.5586 -3.362595 4.558409 
1 1 1   13    5   10 o   64.204   1.8899   41.386   1.7397   44.036   3.3371   38.501   3.6342   66.360   2.4685   62.049   2.8625 4.310810 3.779838 
1 1 1   13    5   11 o   64.688   0.7595   41.833   0.7004   42.937   1.4259   40.768   1.3764   65.526   1.0792   63.850   1.0689 1.676220 1.518957 
1 1 1   13    5   12 f   0.0000   7.9764  -0.2607   0.6270  -0.3565   1.1190  -0.1386   1.4259   0.0000   10.578   0.0000   11.941 0.000000 15.95280 
1 1 1   13    5   13 o   32.754   0.8920   10.733   0.4206   10.556   0.8615   10.903   0.8219   32.490   1.2998   33.019   1.2220 -0.5290642 1.784019 
1 1 1   13    5   14 o   24.813   1.0812   6.1468   0.3901   6.4069   0.8219   5.9117   0.7427   25.312   1.5746   24.314   1.4821 0.9977074 2.162382 
1 1 1   13    5   15 o   22.995   1.1308   5.2955   0.3760   5.1988   0.8219   5.3770   0.6932   22.801   1.7362   23.188   1.4494 -0.3875771 2.261672 
1 1 1   13    5   16 o   73.354   0.9975   53.810   1.0447   54.364   2.0894   53.255   2.0894   73.732   1.4035   72.976   1.4178 0.7559738 1.995007 
1 1 1   13    5   17 o   52.549   0.9407   27.575   0.7063   26.637   1.3467   28.608   1.4854   51.611   1.2886   53.486   1.3710 -1.874989 1.881494 
1 1 1   13    5   18 o   37.040   0.9105   13.720   0.4852   13.883   0.9704   13.556   0.9704   37.260   1.2802   36.819   1.2951 0.4411240 1.821056 
1 1 1   13    5   19 o   42.777   0.9155   18.285   0.5606   17.993   1.0695   18.607   1.1784   42.418   1.2424   43.135   1.3449 -0.7176208 1.830989 
1 1 1   13    5   20 o   55.572   0.9064   30.887   0.7204   31.866   1.4458   29.915   1.4358   56.450   1.2664   54.695   1.2972 1.755165 1.812853 
1 1 1   13    5   21 o   77.611   1.0401   60.288   1.1510   62.761   2.2776   57.761   2.3271   79.222   1.4246   76.000   1.5158 3.221642 2.080230 
1 1 1   13    5   22 o   74.521   1.1188   55.897   1.1759   59.929   2.2082   51.304   2.5152   77.414   1.4133   71.627   1.7348 5.786995 2.237622 
1 1 1   13    5   23 o   72.626   0.7181   52.737   0.7425   53.770   1.5052   51.730   1.4656   73.328   1.0192   71.924   1.0117 1.404388 1.436109 
1 1 1   13    5   24 o   40.082   0.6648   16.064   0.3812   16.270   0.7724   15.864   0.7526   40.336   0.9463   39.829   0.9338 0.5064545 1.329506 
1 1 1   13    5   25 o   44.064   0.7070   19.410   0.4454   19.815   0.9110   19.023   0.8714   44.514   1.0118   43.615   0.9878 0.8989029 1.414036 
1 1 1   13    5   26 o   56.378   0.9904   31.755   0.7987   33.025   1.6537   30.569   1.5448   57.467   1.4213   55.289   1.3798 2.177975 1.980849 
1 1 1   13    5   27 o   8.4478   3.9444   0.8566   0.5545   0.2179   1.1091   1.4953   1.1091   4.6675   6.8517   12.228   3.9098 -7.560624 7.888805 
1 1 1   13    5   28 o   28.242   1.5128   7.9811   0.6255   8.1101   1.2081   7.8427   1.2972   28.478   2.0475   28.005   2.2275 0.4733562 3.025527 
1 1 1   13    5   29 o   27.918   1.5463   7.7990   0.6337   7.2783   1.2576   8.3279   1.2774   26.978   2.2380   28.858   2.1343 -1.879875 3.092539 
1 1 1   13    5   30 o   69.061   1.0631   47.694   1.0496   47.512   2.0894   47.878   2.1092   68.929   1.4993   69.194   1.5077 -0.2652664 2.126296 
1 1 1   13    5   31 o   64.043   1.0804   41.014   0.9902   40.649   1.9706   41.382   1.9904   63.757   1.5271   64.329   1.5289 -0.5720978 2.160894 
1 1 1   13    5   32 o   8.4082   4.1426   0.7084   0.6634   0.7625   1.3170   0.6536   1.3368   8.7320   5.6884   8.0843   6.0238 0.6477413 8.285203 
1 1 1   13    5   33 o   8.6162   3.6506   0.7514   0.5130   0.7724   0.7922   0.7130   1.4557   8.7886   3.7198   8.4438   6.2825 0.3447847 7.301110 
1 1 1   13    5   34 o   43.712   1.3147   19.119   0.8293   19.953   1.6537   18.280   1.6636   44.669   1.8142   42.755   1.9032 1.914238 2.629328 
1 1 1   13    5   35 o   87.115   1.1784   75.897   1.4655   76.565   2.9113   75.219   2.9509   87.502   1.6481   86.729   1.6849 0.7729645 2.356874 
1 1 1   13    5   36 f   55.978   1.2433   31.221   0.9946   29.410   1.8518   33.322   2.1488   54.231   1.6812   57.725   1.8322 -3.493740 2.486643 
1 1 1   13    5   37 o   74.510   1.1803   55.519   1.2575   55.721   2.4954   55.315   2.5350   74.646   1.6532   74.374   1.6851 0.2724457 2.360660 
1 1 1   13    5   38 o   49.753   1.5356   24.700   1.0841   24.281   1.9409   25.231   2.4558   49.275   1.9316   50.231   2.3878 -0.9553490 3.071204 
1 1 1   13    5   39 o   61.155   1.2109   37.375   1.0613   35.807   2.0696   39.025   2.1785   59.839   1.7050   62.470   1.7200 -2.631264 2.421858 
1 1 1   13    5   40 o   27.294   2.1516   7.4076   0.8663   7.0010   1.5646   7.9120   1.9409   26.459   2.8076   28.128   3.2610 -1.668913 4.303116 
1 1 1   13    5   41 o   41.615   1.5990   17.301   0.9612   17.042   1.8022   17.597   2.0597   41.282   2.1280   41.948   2.3871 -0.6662636 3.197924 
1 1 1   13    5   42 o   47.927   1.4481   22.954   1.0019   22.082   1.9508   23.875   2.0597   46.992   2.0317   48.862   2.0641 -1.869865 2.896268 
1 1 1   13    5   43 o   35.956   1.7642   12.902   0.9264   11.833   1.7725   14.071   1.9409   34.400   2.4865   37.512   2.5035 -3.112083 3.528476 
1 1 1   13    5   44 o   30.322   3.4868   9.1951   1.6165   9.2885   3.2084   9.1003   3.2579   30.477   4.8739   30.167   4.9875 0.3102493 6.973531 
1 1 1   13    6    0 o   43.421   2.7199   18.854   2.4360   18.854   2.4360   18.854   2.4360   43.421   2.7199   43.421   2.7199 -0.000000 0.000000 
1 1 1   13    6    1 o   15.157   7.0943   2.2974   2.6538   2.2974   2.6538  ?   ?    15.157   7.0943  ?   ?       ?      ? 
1 1 1   13    6    2 o   66.761   1.3710   44.478   1.3046   43.224   2.4261   45.937   2.8222   65.745   1.8199   67.777   2.0509 -2.032066 2.741955 
1 1 1   13    6    3 o   26.996   2.4496   7.2884   0.9952   7.3377   1.9805   7.2387   2.0003   27.088   3.4375   26.905   3.4909 0.1834030 4.899254 
1 1 1   13    6    4 o   55.453   1.3408   30.747   1.0694   31.242   2.1587   30.262   2.1191   55.895   1.8988   55.011   1.8935 0.8839378 2.681577 
1 1 1   13    6    5 o   90.626   1.6084   82.122   2.0859   82.507   4.2679   81.754   4.0798   90.833   2.3197   90.418   2.2286 0.4152222 3.216786 
1 1 1   13    6    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6    7 o   76.791   2.3747   58.969   3.7035   58.969   3.7035  ?   ?    76.791   2.3747  ?   ?       ?      ? 
1 1 1   13    6    8 f   58.396   2.1422   33.967   1.6740   34.678   4.3967   33.530   2.7034   58.888   3.6217   57.905   2.2891 0.9835167 4.284449 
1 1 1   13    6    9 f  100.791   3.2107   0.0000   0.0000  ?   ?   101.589   6.5752  ?   ?   100.791   3.2107      ?      ? 
1 1 1   13    6   10 f   57.929   1.8288   34.381   1.3150   36.223   2.0300   30.995   3.7332   60.186   1.6635   55.673   3.2575 4.512814 3.657661 
1 1 1   13    6   11 o   60.411   1.6024   36.417   1.3784   37.362   3.0499   35.639   2.5152   61.124   2.4459   59.698   2.0707 1.426075 3.204738 
1 1 1   13    6   12 o   61.755   0.7587   38.125   0.6681   38.768   1.3665   37.510   1.3071   62.264   1.0879   61.246   1.0580 1.018227 1.517485 
1 1 1   13    6   13 o   50.098   0.7709   25.097   0.5520   25.122   1.1190   25.073   1.0893   50.122   1.1041   50.073   1.0761 0.4941559E-01 1.541760 
1 1 1   13    6   14 o   58.177   0.8841   33.846   0.7352   34.044   1.4755   33.648   1.4656   58.348   1.2510   58.007   1.2498 0.3404236 1.768296 
1 1 1   13    6   15 o   71.561   0.9380   51.206   0.9579   51.572   1.9409   50.849   1.8914   71.813   1.3388   71.308   1.3141 0.5050735 1.875982 
1 1 1   13    6   16 o   44.949   0.8912   20.204   0.5743   19.458   1.1388   20.963   1.1586   44.111   1.2724   45.786   1.2482 -1.674316 1.782449 
1 1 1   13    6   17 o   39.082   0.9086   15.284   0.5100   14.487   1.0199   16.081   1.0199   38.062   1.3171   40.102   1.2522 -2.039673 1.817286 
1 1 1   13    6   18 o   18.986   1.4088   3.6193   0.3961   3.1589   0.7922   4.0798   0.7922   17.773   2.1041   20.198   1.8741 -2.425291 2.817672 
1 1 1   13    6   19 o   38.189   0.9634   14.554   0.5286   13.596   1.0100   15.606   1.1091   36.873   1.3451   39.505   1.3796 -2.631912 1.926830 
1 1 1   13    6   20 o   58.435   1.0328   34.151   0.8640   33.223   1.7230   35.084   1.7329   57.639   1.4758   59.232   1.4452 -1.592915 2.065548 
1 1 1   13    6   21 o   45.736   0.9617   20.918   0.6313   20.666   1.2576   21.171   1.2675   45.460   1.3628   46.012   1.3573 -0.5521049 1.923408 
1 1 1   13    6   22 o   85.591   1.2972   73.258   1.5865   73.268   3.1292   73.248   3.2183   85.597   1.8087   85.585   1.8600 0.1156616E-01 2.594412 
1 1 1   13    6   23 o   60.185   1.2297   36.245   1.0562   36.609   2.0003   35.837   2.2379   60.506   1.6310   59.864   1.8409 0.6416817 2.459476 
1 1 1   13    6   24 o   36.372   1.5286   13.149   0.8002   12.348   1.4458   14.141   1.7923   35.140   2.0002   37.604   2.3121 -2.463890 3.057211 
1 1 1   13    6   25 o   73.169   0.7883   53.536   0.8219   54.533   1.6537   52.552   1.6339   73.846   1.1113   72.493   1.1183 1.353355 1.576603 
1 1 1   13    6   26 o   8.9611   1.9002   0.7969   0.2751   0.9209   0.6040   0.6932   0.5050   9.5965   2.7525   8.3257   2.6205 1.270803 3.800438 
1 1 1   13    6   27 o   36.646   1.0727   13.793   0.5363   15.547   0.9407   11.467   1.2477   39.429   1.1754   33.863   1.7947 5.566460 2.145371 
1 1 1   13    6   28 o   11.475   1.7873   1.3152   0.3206   1.3467   0.6833   1.2873   0.6040   11.605   2.6429   11.346   2.4067 0.2588768 3.574522 
1 1 1   13    6   29 o   70.405   0.8505   49.569   0.8541   48.898   1.7032   50.245   1.7131   69.927   1.2074   70.884   1.1983 -0.9564133 1.701097 
1 1 1   13    6   30 o   16.556   1.5839   2.7565   0.3932   2.4756   0.8120   3.0202   0.7625   15.734   2.3977   17.379   2.0704 -1.644775 3.167879 
1 1 1   13    6   31 o   32.214   1.0089   10.381   0.4641   10.338   1.0199   10.417   0.8516   32.153   1.5488   32.276   1.2933 -0.1229553 2.017793 
1 1 1   13    6   32 o   71.444   1.1052   51.029   1.1285   50.037   2.2181   52.057   2.2974   70.737   1.5509   72.150   1.5749 -1.413765 2.210307 
1 1 1   13    6   33 o   79.006   1.1081   62.385   1.2484   63.494   2.5944   61.355   2.4063   79.683   1.6117   78.330   1.5212 1.353638 2.216213 
1 1 1   13    6   34 o   64.968   1.1540   42.194   1.0678   41.976   2.0102   42.442   2.2776   64.789   1.5332   65.147   1.7252 -0.3581848 2.307998 
1 1 1   13    6   35 o   14.119   3.5535   2.0475   0.8062   1.1487   1.5151   3.0697   1.7230   10.718   5.6033   17.521   4.3717 -6.803045 7.106980 
1 1 1   13    6   36 o   88.868   1.1845   78.968   1.5024   78.427   2.9608   79.526   3.0499   88.559   1.6562   89.177   1.6940 -0.6184235 2.369049 
1 1 1   13    6   37 o   37.049   1.6446   13.714   0.8879   12.893   1.7230   14.586   1.8319   35.907   2.3241   38.192   2.3274 -2.285213 3.289113 
1 1 1   13    6   38 o   22.956   2.5012   5.3026   0.8677   5.8127   1.6735   4.7532   1.8022   24.110   3.2514   21.802   3.8018 2.307837 5.002497 
1 1 1   13    6   39 o   56.524   1.2659   31.963   1.0274   30.787   2.0597   33.133   2.0498   55.486   1.8260   57.562   1.7538 -2.076008 2.531833 
1 1 1   13    6   40 o   18.226   2.8569   3.3301   0.7999   3.3866   1.4259   3.2579   1.8220   18.403   3.5348   18.050   4.4891 0.3531494 5.713717 
1 1 1   13    6   41 o   85.292   1.3618   72.701   1.6601   68.980   3.2381   76.615   3.4064   83.054   1.9270   87.530   1.9247 -4.475647 2.723583 
1 1 1   13    6   42 o   9.5908   5.2973   1.6335   0.5667   2.2379   0.8021   0.1782   1.9310   14.960   2.4759   4.2219   10.301 10.73787 10.59461 
1 1 1   13    6   43 o   67.770   9.8154   52.430   6.1909   57.672   8.1101   35.520   26.162   75.942   5.1641   59.599   18.939 16.34323 19.63075 
1 1 1   13    7    0 o   31.437   3.4490   9.8826   2.2875   9.8826   2.2875   9.8826   2.2875   31.437   3.4490   31.437   3.4490 -0.000000 0.000000 
1 1 1   13    7    1 o   48.044   1.2931   23.093   0.8912   22.875   1.8815   23.290   1.6933   47.827   1.9281   48.260   1.7236 -0.4328346 2.586145 
1 1 1   13    7    2 o   56.608   1.3443   32.044   1.0940   32.094   2.2181   31.995   2.1587   56.651   1.9250   56.564   1.8771 0.8746338E-01 2.688691 
1 1 1   13    7    3 o   75.265   2.3424   56.209   2.5186   61.692   5.6642   51.819   4.5353   78.544   3.5266   71.986   3.0841 6.558632 4.684882 
1 1 1   13    7    4 o   23.356   2.0458   5.4650   0.7130   5.6048   1.3467   5.3077   1.5151   23.674   2.6913   23.038   3.0820 0.6359539 4.091665 
1 1 1   13    7    5 o   55.054   1.2967   30.342   1.0240   31.202   1.9904   29.430   2.1092   55.859   1.7541   54.249   1.9104 1.609802 2.593498 
1 1 1   13    7    6 o   59.650   1.0299   35.598   0.8788   36.669   1.7428   34.510   1.7725   60.555   1.4223   58.745   1.4898 1.809498 2.059731 
1 1 1   13    7    7 o   32.932   2.3730   10.849   1.1611   11.190   2.3172   10.506   2.3271   33.451   3.3007   32.414   3.4102 1.037380 4.745965 
1 1 1   13    7    8 o   92.875   1.2139   86.237   1.6086   84.755   3.1589   87.775   3.2777   92.062   1.6999   93.688   1.7332 -1.625961 2.427713 
1 1 1   13    7    9 o   11.983   9.2204   0.0000   0.0000  ?   ?    1.4358   3.0598  ?   ?    11.983   9.2204      ?      ? 
1 1 1   13    7   10 o   61.753   2.7298   0.0000   0.0000  ?   ?    38.134   3.4460  ?   ?    61.753   2.7298      ?      ? 
1 1 1   13    7   11 o   36.251   1.3875   12.989   0.6979   12.299   1.1685   14.012   1.7329   35.070   1.6282   37.432   2.2473 -2.362850 2.775088 
1 1 1   13    7   12 o   66.402   1.6923   43.779   1.5847   46.729   3.6639   41.531   2.7925   68.359   2.6293   64.444   2.1313 3.914635 3.384664 
1 1 1   13    7   13 o   73.251   1.0367   54.027   1.0614   50.473   2.3568   56.939   1.9310   71.044   1.6397   75.458   1.2688 -4.413780 2.073333 
1 1 1   13    7   14 o  143.902   1.4398  207.076   2.9509  207.931   5.9216  206.227   5.8820  144.198   2.0389  143.606   2.0336 0.5917969 2.879666 
1 1 1   13    7   15 o   62.860   0.8664   39.527   0.7771   40.105   1.5250   38.926   1.5844   63.328   1.1928   62.391   1.2571 0.9373131 1.732898 
1 1 1   13    7   16 o   55.912   0.8978   31.261   0.7179   30.490   1.4259   32.044   1.4458   55.217   1.2765   56.608   1.2629 -1.390282 1.795629 
1 1 1   13    7   17 o   54.608   0.9188   29.820   0.7179   28.984   1.4259   30.668   1.4458   53.837   1.3084   55.378   1.2903 -1.541363 1.837618 
1 1 1   13    7   18 o   56.493   0.9523   31.899   0.7695   30.519   1.5052   33.341   1.5745   55.244   1.3459   57.742   1.3477 -2.497810 1.904620 
1 1 1   13    7   19 o   61.349   1.2493   37.618   1.0974   37.114   2.1092   38.164   2.2875   60.921   1.7072   61.777   1.8244 -0.8554764 2.498606 
1 1 1   13    7   20 o   23.838   2.0092   5.6539   0.6948   5.4958   1.1982   5.8721   1.6537   23.443   2.4296   24.232   3.2008 -0.7892742 4.018456 
1 1 1   13    7   21 o   26.840   1.7656   7.1995   0.6981   7.1297   1.3170   7.2783   1.4854   26.702   2.3617   26.978   2.6252 -0.2767067 3.531187 
1 1 1   13    7   22 o   43.970   1.3708   19.311   0.8622   19.072   1.5844   19.597   1.8914   43.672   1.7778   44.268   2.0870 -0.5968018 2.741589 
1 1 1   13    7   23 o   16.935   3.0149   2.8531   0.7993   2.0003   1.4557   3.8916   1.7725   14.143   4.4470   19.727   4.0723 -5.584107 6.029870 
1 1 1   13    7   24 f   75.966   1.2397   57.593   1.3408   55.721   2.5152   59.731   2.8717   74.646   1.6662   77.286   1.8360 -2.639648 2.479330 
1 1 1   13    7   25 o   13.560   3.5570   1.8268   0.8040   1.6042   1.4854   2.0894   1.7527   12.666   4.9115   14.455   5.1466 -1.789122 7.114047 
1 1 1   13    7   26 o   60.337   0.7563   36.401   0.6510   35.550   1.2873   37.273   1.3170   59.624   1.0699   61.051   1.0693 -1.427818 1.512634 
1 1 1   13    7   27 o   36.196   0.8185   13.074   0.4249   14.131   0.8912   12.111   0.8120   37.591   1.1673   34.800   1.1477 2.790520 1.637023 
1 1 1   13    7   28 o   24.888   1.0046   6.1738   0.3625   6.6940   0.7724   5.7137   0.6833   25.873   1.4519   23.903   1.3889 1.969494 2.009245 
1 1 1   13    7   29 o   64.750   0.8597   41.924   0.7946   41.630   1.5745   42.224   1.6042   64.521   1.2088   64.980   1.2229 -0.4587936 1.719482 
1 1 1   13    7   30 o   40.886   0.8893   16.646   0.5190   17.834   1.1289   15.636   0.9605   42.231   1.3161   39.542   1.1965 2.688343 1.778630 
1 1 1   13    7   31 o   50.851   0.9316   25.867   0.6782   25.370   1.3764   26.350   1.3368   50.369   1.3483   51.333   1.2860 -0.9639397 1.863272 
1 1 1   13    7   32 o   73.836   0.9422   54.518   0.9927   54.374   1.9904   54.661   1.9805   73.739   1.3375   73.933   1.3275 -0.1944656 1.884411 
1 1 1   13    7   33 o   26.959   1.1610   7.2718   0.4546   7.1891   0.9506   7.3476   0.8714   26.813   1.7177   27.106   1.5624 -0.2938442 2.321963 
1 1 1   13    7   34 o   60.628   0.9396   36.756   0.8144   36.956   1.6438   36.560   1.6141   60.791   1.3373   60.465   1.3203 0.3266602 1.879259 
1 1 1   13    7   35 o   18.638   1.6523   3.4676   0.4619   3.6441   0.9704   3.3074   0.8813   19.089   2.3919   18.186   2.2801 0.9032173 3.304576 
1 1 1   13    7   36 o   16.790   1.7997   2.8288   0.4580   2.5251   0.9209   3.1292   0.9110   15.891   2.6729   17.689   2.4108 -1.798827 3.599473 
1 1 1   13    7   37 o   35.434   1.6922   12.498   0.8683   11.853   1.5844   13.279   1.9211   34.428   2.2288   36.441   2.5469 -2.012089 3.384429 
1 1 1   13    7   38 o   57.571   1.1922   33.246   0.9539   32.450   2.2181   33.846   1.6735   56.965   1.9147   58.178   1.4209 -1.212612 2.384382 
1 1 1   13    7   39 o   36.489   1.7076   13.422   0.8883   14.200   1.6042   12.457   1.9904   37.683   2.0716   35.295   2.7152 2.388153 3.415244 
1 1 1   13    7   40 o   66.276   1.2797   43.887   1.2144   40.719   2.3568   47.254   2.5053   63.811   1.8207   68.742   1.7987 -4.930550 2.559370 
1 1 1   13    7   41 o   25.619   2.4785   6.5297   0.9527   5.3572   1.7725   7.8922   2.0597   23.146   3.5559   28.093   3.4536 -4.947460 4.956992 
1 1 1   13    8    0 o   18.828   2.3514   3.5451   0.9407   3.5451   0.9407   3.5451   0.9407   18.828   2.3514   18.828   2.3514 -0.000000 0.000000 
1 1 1   13    8    1 o   68.971   1.9193   47.485   1.7695   47.947   4.5848   47.195   2.8816   69.244   3.2350   68.699   2.0662 0.5455780 3.838586 
1 1 1   13    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8    3 o   37.348   1.6671   13.902   0.8952   13.487   1.6141   14.418   2.0102   36.725   2.1355   37.971   2.5607 -1.246159 3.334252 
1 1 1   13    8    4 o   97.688   1.5105   95.356   2.1054   93.459   4.0402   97.420   4.3967   96.674   2.0675   98.701   2.2027 -2.027359 3.020970 
1 1 1   13    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8    6 o   46.505   2.2017   21.523   1.4887   23.518   3.2282   19.815   2.7628   48.496   3.2213   44.514   3.0020 3.981861 4.403331 
1 1 1   13    8    7 o   52.961   1.9908   28.054   1.5133   28.113   2.7826   27.984   3.3173   53.022   2.5621   52.900   3.0477 0.1215363 3.981525 
1 1 1   13    8    8 o   37.283   1.7203   13.911   0.9354   13.537   1.9112   14.269   1.8319   36.792   2.5115   37.775   2.3516 -0.9827156 3.440625 
1 1 1   13    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8   10 f   41.312   1.4426   17.007   0.8512   16.478   1.5349   17.666   1.9112   40.593   1.8485   42.031   2.2152 -1.438198 2.885106 
1 1 1   13    8   11 o   52.647   2.1660   27.676   1.5095   27.875   4.0501   27.558   2.4063   52.797   3.7055   52.496   2.2439 0.3009491 4.331951 
1 1 1   13    8   12 o   43.898   4.2701   0.0000   0.0000  ?   ?    19.270   3.9313  ?   ?    43.898   4.2701      ?      ? 
1 1 1   13    8   13 o   83.051   0.9662   68.918   1.1411   70.277   2.3964   67.683   2.1785   83.832   1.4173   82.270   1.3135 1.561958 1.932385 
1 1 1   13    8   14 o   21.665   0.9099   4.6718   0.2850   5.0106   0.6239   4.3868   0.5248   22.384   1.3526   20.945   1.2175 1.439802 1.819870 
1 1 1   13    8   15 o   30.599   0.8707   9.3636   0.3824   9.3479   0.8120   9.3776   0.7229   30.574   1.3003   30.623   1.1584 -0.4854202E-01 1.741413 
1 1 1   13    8   16 o   32.929   1.4312   10.849   0.6837   10.744   1.4458   10.942   1.2972   32.778   2.1358   33.079   1.9059 -0.3007240 2.862501 
1 1 1   13    8   17 o   51.258   1.1522   26.170   0.8453   28.648   1.8121   24.003   1.5844   53.523   1.6669   48.993   1.5911 4.530209 2.304372 
1 1 1   13    8   18 o   87.858   1.2760   77.092   1.5980   79.655   3.3569   74.763   3.0499   89.250   1.8612   86.466   1.7460 2.783928 2.552023 
1 1 1   13    8   19 o   58.332   1.2798   33.948   1.0671   32.668   2.0003   35.411   2.2875   57.156   1.7239   59.507   1.8919 -2.351185 2.559502 
1 1 1   13    8   20 o   26.296   1.9303   6.9146   0.7550   7.1396   1.5250   6.6940   1.4953   26.720   2.7156   25.873   2.7441 0.8472786 3.860661 
1 1 1   13    8   21 o   5.9150   5.3621   0.4511   0.6671   0.0891   1.3962   0.7823   1.2774   2.9853   9.2022   8.8447   5.5069 -5.859391 10.72414 
1 1 1   13    8   22 o   33.618   1.6960   11.282   0.8297   11.011   1.5448   11.596   1.7923   33.184   2.2513   34.052   2.5372 -0.8689423 3.391984 
1 1 1   13    8   23 f   9.7880   4.6437   0.9864   0.8396   1.1883   1.5646   0.7526   1.8121   10.901   5.6909   8.6752   7.3396 2.225712 9.287417 
1 1 1   13    8   24 o   57.656   1.2437   33.188   1.0279   31.440   1.9706   35.094   2.1488   56.071   1.7305   59.240   1.7867 -3.168789 2.487356 
1 1 1   13    8   25 o   49.598   1.3971   24.429   0.9893   22.587   1.7923   26.697   2.2082   47.526   1.8496   51.669   2.0945 -4.142838 2.794261 
1 1 1   13    8   26 o   30.875   0.7791   9.4791   0.3440   10.388   0.7526   8.7141   0.6338   32.230   1.1471   29.520   1.0546 2.710154 1.558222 
1 1 1   13    8   27 o   17.138   1.4313   2.9980   0.3561   2.4855   0.7823   3.4262   0.6536   15.765   2.3116   18.510   1.6884 -2.744604 2.862521 
1 1 1   13    8   28 o   50.481   0.8263   25.479   0.5961   25.637   1.2279   25.330   1.1586   50.633   1.1984   50.329   1.1381 0.3040466 1.652698 
1 1 1   13    8   29 o   6.7124   4.7419   0.8385   0.4226   1.8022   0.8813  -0.0495   0.8120   13.425   2.9568   0.0000   9.0111 13.42474 9.483797 
1 1 1   13    8   30 o   41.839   0.9601   17.516   0.5765   17.131   1.1784   17.884   1.1289   41.390   1.3999   42.289   1.3143 -0.8993683 1.920137 
1 1 1   13    8   31 o   47.175   0.9121   22.262   0.6159   22.033   1.2675   22.478   1.1982   46.939   1.3313   47.411   1.2472 -0.4722900 1.824234 
1 1 1   13    8   32 o   37.749   1.0684   14.249   0.5817   14.289   1.1784   14.210   1.1487   37.801   1.5278   37.696   1.4940 0.1049309 2.136865 
1 1 1   13    8   33 o   36.057   1.0745   12.998   0.5593   12.804   1.0992   13.200   1.1388   35.782   1.5043   36.332   1.5348 -0.5492630 2.149050 
1 1 1   13    8   34 f   60.111   0.9762   36.136   0.8390   36.005   1.7032   36.263   1.6537   60.004   1.4028   60.218   1.3578 -0.2141533 1.952315 
1 1 1   13    8   35 o   24.524   1.3865   6.0066   0.4988   6.1989   1.0497   5.8325   0.9506   24.898   2.0255   24.151   1.8939 0.7469959 2.773014 
1 1 1   13    8   36 o   62.427   1.0065   38.974   0.8986   38.144   1.7923   39.808   1.8022   61.761   1.4344   63.093   1.4124 -1.332436 2.013047 
1 1 1   13    8   37 o   33.550   1.6291   11.547   0.7208   10.160   1.8815   12.408   1.1685   31.875   2.8261   35.225   1.6213 -3.350037 3.258110 
1 1 1   13    8   38 o   53.551   1.0321   28.675   0.7919   28.549   1.5547   28.806   1.6141   53.431   1.4356   53.671   1.4832 -0.2403908 2.064144 
1 1 1   13    8   39 o   4.7724   4.4040   0.2036   0.3651  -0.3169   0.6338   0.9110   0.8615   0.0000   7.9609   9.5447   3.7689 -9.544743 8.807950 
1 1 1   13    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9    1 o   63.153   1.3513   39.824   1.2232   37.946   2.3469   41.867   2.5548   61.600   1.8763   64.705   1.9450 -3.104656 2.702513 
1 1 1   13    9    2 o   14.349   5.5512   2.0688   1.4072   1.9805   3.1787   2.1389   2.5251   14.073   8.6408   14.625   6.9713 -0.5520887 11.10239 
1 1 1   13    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9    4 o   39.716   1.6531   15.798   0.9423   16.022   1.7230   15.527   2.0795   40.028   2.0973   39.404   2.5558 0.6233253 3.306194 
1 1 1   13    9    5 o   48.132   1.5269   23.171   1.0619   24.518   2.1488   21.855   2.0993   49.516   2.1243   46.749   2.1938 2.767101 3.053745 
1 1 1   13    9    6 o   31.246   1.6170   9.7670   0.7398   9.6251   1.5151   9.9024   1.4458   31.024   2.3525   31.468   2.2189 -0.4436817 3.233903 
1 1 1   13    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9    8 o   92.659   1.2723   85.849   1.6830   85.220   3.3173   86.498   3.4163   92.315   1.7796   93.004   1.8189 -0.6893082 2.544644 
1 1 1   13    9    9 o   68.363   1.7701   45.595   1.5866   42.333   2.4855   51.354   4.3868   65.064   1.8828   71.662   2.9980 -6.597969 3.540227 
1 1 1   13    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9   12 o   25.256   1.8850   6.4041   0.7055   7.0802   1.3962   5.7137   1.4259   26.609   2.5057   23.903   2.8168 2.705360 3.769963 
1 1 1   13    9   13 o   81.905   1.0797   67.231   1.2538   64.801   2.6538   69.406   2.3766   80.499   1.6318   83.310   1.4143 -2.810959 2.159445 
1 1 1   13    9   14 o   76.627   1.1104   58.717   1.2155   60.207   2.4459   57.246   2.4162   77.593   1.5604   75.661   1.5802 1.931976 2.220808 
1 1 1   13    9   15 o   41.662   1.0811   17.345   0.6477   17.725   1.3467   16.993   1.2477   42.101   1.5701   41.222   1.4866 0.8794365 2.162217 
1 1 1   13    9   16 o   36.021   1.3628   12.953   0.7113   13.586   1.4953   12.378   1.3566   36.859   1.9754   35.182   1.8779 1.676937 2.725554 
1 1 1   13    9   17 o   67.455   1.2105   45.506   1.1668   45.620   2.2478   45.383   2.4261   67.543   1.6440   67.367   1.7772 0.1761627 2.421003 
1 1 1   13    9   18 o   27.758   1.7217   7.7006   0.7051   8.0507   1.4458   7.3674   1.3764   28.374   2.4426   27.143   2.4270 1.230742 3.443334 
1 1 1   13    9   19 o   10.273   4.6492   1.3035   0.7613   0.2377   1.4656   2.4558   1.5844   4.8750   8.1757   15.671   4.4292 -10.79597 9.298398 
1 1 1   13    9   20 o   12.604   3.2971   1.5983   0.6928   1.7824   1.3566   1.4061   1.4160   13.351   4.3666   11.858   4.9413 1.492695 6.594210 
1 1 1   13    9   21 o   36.961   1.7180   13.693   0.9231   11.794   1.8121   15.666   1.8815   34.342   2.5441   39.580   2.3094 -5.237747 3.435986 
1 1 1   13    9   22 o   59.327   1.3126   35.232   1.1069   35.619   2.0498   34.777   2.4063   59.682   1.6933   58.972   2.0061 0.7093773 2.625150 
1 1 1   13    9   23 o   22.513   2.2426   5.0438   0.7607   4.5947   1.4160   5.5652   1.6438   21.435   3.0816   23.591   3.2589 -2.155285 4.485149 
1 1 1   13    9   24 o   28.608   1.7965   8.0522   0.7477   6.3276   1.3269   10.279   1.7131   25.155   2.5121   32.060   2.5688 -6.905611 3.592941 
1 1 1   13    9   25 o   39.760   1.3500   15.805   0.7771   15.576   1.5250   16.042   1.5844   39.467   1.8868   40.052   1.9313 -0.5852814 2.700043 
1 1 1   13    9   26 o   53.672   0.7332   28.785   0.5614   29.816   1.1586   27.816   1.0893   54.604   1.0508   52.741   1.0227 1.863419 1.466337 
1 1 1   13    9   27 o   18.435   1.4373   3.3588   0.3899   3.8322   0.8912   2.9905   0.6932   19.576   2.1574   17.293   1.8998 2.282946 2.874667 
1 1 1   13    9   28 o   35.919   0.9821   12.886   0.5040   13.111   1.0992   12.695   0.9308   36.209   1.4873   35.630   1.2831 0.5789375 1.964287 
1 1 1   13    9   29 o   63.565   0.8970   40.378   0.8136   41.412   1.6834   39.412   1.5745   64.352   1.2949   62.779   1.2417 1.573410 1.794080 
1 1 1   13    9   30 o   13.479   2.1185   1.8188   0.4474   1.7725   0.9308   1.8617   0.8615   13.314   3.1282   13.644   2.8578 -0.3305960 4.237069 
1 1 1   13    9   31 o   38.230   1.0962   14.607   0.6021   14.764   1.2774   14.467   1.1388   38.425   1.6278   38.036   1.4686 0.3885307 2.192354 
1 1 1   13    9   32 o   23.454   1.5370   5.5011   0.5297   5.4958   1.1388   5.5057   0.9902   23.443   2.3145   23.464   2.0229 -0.2111053E-01 3.073961 
1 1 1   13    9   33 o   17.820   1.8649   3.2027   0.4983   2.8618   1.0596   3.5055   0.9407   16.917   2.8856   18.723   2.3631 -1.806011 3.729718 
1 1 1   13    9   34 o   60.020   0.9178   36.030   0.7871   36.391   1.5547   35.659   1.5943   60.325   1.2751   59.715   1.3203 0.6104469 1.835521 
1 1 1   13    9   35 o   28.977   1.3297   8.3881   0.5595   8.5359   1.1982   8.2586   1.0497   29.216   1.9832   28.738   1.7717 0.4784260 2.659326 
1 1 1   13    9   36 f   4.6409   6.2066   0.4480   0.6179   0.8615   1.1883   0.0000   1.2873   9.2818   5.0354   0.0000   11.346 9.281752 12.41314 
1 1 1   13    9   37 o   72.483   1.1001   52.534   1.1214   52.572   2.5053   52.503   2.0300   72.506   1.7075   72.459   1.3875 0.4782104E-01 2.200198 
1 1 1   13   10    0 o   54.076   1.7214   29.242   1.8914   29.242   1.8914   29.242   1.8914   54.076   1.7214   54.076   1.7214 -0.000000 0.000000 
1 1 1   13   10    1 f   44.923   1.3778   20.178   0.8921   20.250   1.8617   20.112   1.7131   45.000   2.0230   44.846   1.8710 0.1543007 2.755552 
1 1 1   13   10    2 o   79.889   2.0921   63.517   2.3746   60.741   4.2778   66.980   5.3374   77.937   2.6977   81.841   3.1983 -3.904488 4.184149 
1 1 1   13   10    3 f   56.064   2.3478   31.315   1.8937   32.718   4.2184   30.173   3.4361   57.199   3.5757   54.930   3.0434 2.269638 4.695565 
1 1 1   13   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   10    6 o   31.789   1.6894   10.169   0.7634   10.546   1.3467   9.6746   1.7626   32.475   2.0112   31.104   2.7149 1.370604 3.378749 
1 1 1   13   10    7 o   19.081   1.7822   3.6582   0.5099   3.2183   1.0299   4.0897   1.0100   17.940   2.6714   20.223   2.3596 -2.283421 3.564307 
1 1 1   13   10    8 o   61.772   1.5747   38.142   1.3939   38.451   2.9608   37.867   2.6340   62.009   2.3431   61.536   2.1043 0.4729004 3.149326 
1 1 1   13   10    9 f   37.239   1.6329   13.899   0.8659   13.616   1.9706   14.121   1.5448   36.900   2.5800   37.578   2.0021 -0.6780930 3.265700 
1 1 1   13   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   10   11 o   32.529   3.7157   10.521   1.8377   11.814   3.9907   9.4172   3.4064   34.371   5.3837   30.687   5.1226 3.683437 7.431376 
1 1 1   13   10   12 o   77.729   1.3380   60.524   1.4852   64.475   2.9410   56.493   3.0004   80.296   1.8109   75.162   1.9702 5.134079 2.676003 
1 1 1   13   10   13 o   35.376   0.9993   12.504   0.5095   13.121   1.0497   11.922   0.9902   36.222   1.4210   34.529   1.4053 1.693523 1.998565 
1 1 1   13   10   14 o   76.945   1.0842   59.224   1.1899   59.860   2.3172   58.553   2.4459   77.369   1.4833   76.520   1.5819 0.8493958 2.168481 
1 1 1   13   10   15 o   35.621   1.1389   12.687   0.5866   12.923   1.1883   12.457   1.1586   35.948   1.6164   35.295   1.6048 0.6532745 2.277783 
1 1 1   13   10   16 o   16.211   2.2435   2.6369   0.5588   2.5251   1.2081   2.7331   1.0398   15.891   3.4309   16.532   2.8918 -0.6413755 4.487021 
1 1 1   13   10   17 o   44.334   1.2095   19.663   0.7719   19.934   1.5052   19.379   1.5844   44.647   1.6550   44.022   1.7642 0.6254044 2.418945 
1 1 1   13   10   18 o   17.177   2.4705   2.9512   0.6610   2.8717   1.3269   3.0301   1.3170   16.946   3.5445   17.407   3.4425 -0.4612026 4.941079 
1 1 1   13   10   19 f   48.327   1.2391   23.350   0.8597   23.261   1.6438   23.449   1.8022   48.229   1.6751   48.424   1.8264 -0.1946602 2.478251 
1 1 1   13   10   20 o   20.538   2.2672   4.2342   0.7051   5.0205   1.4458   3.4856   1.3764   22.407   3.0223   18.670   3.3802 3.736629 4.534380 
1 1 1   13   10   21 o   40.779   1.4700   16.665   0.8563   16.993   1.5646   16.270   1.8914   41.222   1.8560   40.336   2.2801 0.8863373 2.939964 
1 1 1   13   10   22 o   12.226   3.9807   1.4946   0.8465   1.4358   1.6735   1.5547   1.7131   11.983   5.6507   12.469   5.6084 -0.4859810 7.961401 
1 1 1   13   10   23 o   51.048   1.3729   26.054   1.0098   26.717   2.0498   25.410   1.9904   51.688   1.9462   50.408   1.9371 1.280281 2.745893 
1 1 1   13   10   24 o   10.075   4.4894   1.0766   0.8096   1.4557   1.5349   0.6536   1.7131   12.065   5.2281   8.0843   7.2997 3.980748 8.978786 
1 1 1   13   10   25 o   9.9511   4.6120   0.9902   0.8605   0.9902   1.6636   0.9902   1.7824   9.9511   6.3395   9.9511   6.7003 0.000000 9.224062 
1 1 1   13   10   26 f   26.847   1.0477   7.1971   0.4067   7.3872   0.8714   7.0307   0.7625   27.179   1.5584   26.515   1.4008 0.6639118 2.095439 
1 1 1   13   10   27 o   75.165   0.8777   56.497   0.9407   56.236   1.8716   56.761   1.8914   74.991   1.2376   75.340   1.2449 -0.3491211 1.755460 
1 1 1   13   10   28 o   56.711   0.9246   32.157   0.7499   32.539   1.5250   31.787   1.4755   57.043   1.3214   56.380   1.2937 0.6635208 1.849212 
1 1 1   13   10   29 o   37.723   1.1046   14.212   0.6003   14.745   1.2576   13.725   1.1487   38.399   1.6041   37.047   1.5192 1.351894 2.209259 
1 1 1   13   10   30 o   27.907   1.3392   7.7851   0.5401   7.8229   1.1883   7.7536   0.9902   27.969   2.0492   27.845   1.7247 0.1241894 2.678393 
1 1 1   13   10   31 o   32.164   1.2548   10.369   0.5822   9.9915   1.2378   10.705   1.0992   31.609   1.9008   32.718   1.6387 -1.108356 2.509688 
1 1 1   13   10   32 o   14.633   2.3321   2.1361   0.5358   2.2974   1.1289   1.9904   1.0199   15.157   3.3530   14.108   3.2422 1.048944 4.664209 
1 1 1   13   10   33 o   46.291   1.3240   21.470   0.8318   21.221   2.0795   21.637   1.3863   46.066   2.2043   46.515   1.4671 -0.4492264 2.647906 
1 1 1   13   10   34 o   36.262   1.6319   13.209   0.7851   12.913   2.0894   13.388   1.2576   35.934   2.7983   36.590   1.6800 -0.6553879 3.263858 
1 1 1   13   10   35 f   13.858   2.7762   1.8717   0.6048   2.3370   1.4656   1.5448   1.0299   15.287   4.2129   12.429   3.6167 2.858245 5.552430 
1 1 1   13   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11    1 o   22.909   6.9773   0.0000   0.0000  ?   ?    5.2483   3.6837  ?   ?    22.909   6.9773      ?      ? 
1 1 1   13   11    2 o   19.273   2.7388   4.0936   0.7203   5.2186   1.2180   2.4657   1.7626   22.844   2.5262   15.703   4.8604 7.141640 5.477655 
1 1 1   13   11    3 o   61.735   1.1805   38.060   1.0424   39.471   2.1884   36.778   1.9904   62.826   1.7182   60.644   1.6194 2.181458 2.361053 
1 1 1   13   11    4 o   50.313   1.4027   25.319   1.0175   26.103   2.0399   24.538   2.0300   51.091   1.9588   49.536   2.0083 1.554832 2.805374 
1 1 1   13   11    5 o   51.028   1.6134   26.356   1.1438   28.093   2.0102   24.063   2.6538   53.003   1.8635   49.054   2.6343 3.949055 3.226808 
1 1 1   13   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11    7 o   50.973   1.6038   26.001   1.1806   25.182   2.3964   26.796   2.3271   50.181   2.3335   51.765   2.2009 -1.583279 3.207676 
1 1 1   13   11    8 o   28.600   1.9440   8.3050   0.8092   6.5653   1.6537   9.9717   1.5844   25.623   3.0460   31.578   2.4162 -5.955200 3.887943 
1 1 1   13   11    9 o   47.414   1.3976   22.483   0.9552   20.577   1.8716   24.469   1.9508   45.362   2.0180   49.466   1.9340 -4.103897 2.795147 
1 1 1   13   11   10 o   33.339   1.3277   11.145   0.6396   10.635   1.3467   11.606   1.2180   32.612   2.0033   34.067   1.7431 -1.455391 2.655432 
1 1 1   13   11   11 o   40.744   0.7933   16.590   0.4613   16.794   0.9803   16.408   0.8714   40.981   1.1791   40.507   1.0617 0.4739265 1.586684 
1 1 1   13   11   12 o   52.442   0.8417   27.491   0.6308   27.964   1.2972   27.043   1.2279   52.881   1.2126   52.003   1.1675 0.8780327 1.683302 
1 1 1   13   11   13 o   27.487   1.1069   7.5600   0.4371   7.5060   0.9605   7.6050   0.8021   27.397   1.7002   27.577   1.4178 -0.1801281 2.213817 
1 1 1   13   11   14 o   52.426   0.9267   27.463   0.6946   28.162   1.4458   26.816   1.3368   53.068   1.3451   51.784   1.2751 1.284409 1.853415 
1 1 1   13   11   15 o   58.090   1.0104   33.769   0.8383   33.074   1.7329   34.421   1.6240   57.510   1.4874   58.669   1.3681 -1.159184 2.020881 
1 1 1   13   11   16 o   38.968   1.2696   15.182   0.7144   15.270   1.4854   15.101   1.3764   39.076   1.8565   38.860   1.7324 0.2159996 2.539242 
1 1 1   13   11   17 o   15.727   2.5938   2.4962   0.6381   2.1389   1.3170   2.8321   1.2378   14.625   3.9651   16.829   3.3452 -2.203763 5.187696 
1 1 1   13   11   18 o   81.453   1.2286   66.330   1.4160   66.148   2.6142   66.544   3.0896   81.331   1.5916   81.575   1.8722 -0.2431412 2.457293 
1 1 1   13   11   19 o   16.372   3.3468   2.6910   0.8822   2.5053   1.8418   2.8618   1.6933   15.828   5.0217   16.917   4.4259 -1.088674 6.693679 
1 1 1   13   11   20 o   16.586   3.0207   2.7691   0.7947   2.3370   1.5943   3.1985   1.5844   15.287   4.5402   17.884   3.9855 -2.597141 6.041342 
1 1 1   13   11   21 o   57.938   1.3793   33.581   1.1486   34.431   2.2776   32.718   2.3172   58.678   1.9097   57.199   1.9909 1.478394 2.758689 
1 1 1   13   11   22 o   26.735   2.2478   7.1606   0.8985   7.5951   1.7725   6.7138   1.8220   27.559   3.0474   25.911   3.3052 1.648228 4.495610 
1 1 1   13   11   23 o   32.920   1.9976   10.850   0.9678   9.8133   1.9112   11.913   1.9607   31.326   2.9148   34.515   2.7322 -3.188465 3.995142 
1 1 1   13   11   24 o   8.7318   5.4119   0.8072   0.9322   0.3961   1.8022   1.2477   1.9310   6.2936   8.5332   11.170   6.6588 -4.876446 10.82377 
1 1 1   13   11   25 o   44.192   0.7983   19.504   0.5033   20.013   1.0695   19.052   0.9506   44.736   1.1798   43.649   1.0757 1.086765 1.596542 
1 1 1   13   11   26 o   19.454   1.7047   3.7622   0.4911   4.0105   1.1091   3.5649   0.8813   20.026   2.6002   18.881   2.2051 1.145315 3.409366 
1 1 1   13   11   27 o   81.900   1.0168   67.141   1.1759   66.297   2.5548   67.861   2.1785   81.423   1.5540   82.378   1.3118 -0.9551773 2.033696 
1 1 1   13   11   28 o   41.988   1.4630   17.794   0.8075   16.993   2.1389   18.280   1.2972   41.222   2.5175   42.755   1.4910 -1.532936 2.925932 
1 1 1   13   11   29 f   29.244   1.6969   8.6852   0.6881   7.8922   1.6735   9.2389   1.1685   28.093   2.8354   30.396   1.8649 -2.302542 3.393741 
1 1 1   13   11   30 o   29.190   1.9331   8.7691   0.7489   7.6149   1.9706   9.4766   1.2081   27.595   3.3653   30.784   1.9034 -3.188890 3.866274 
1 1 1   13   11   31 f   22.669   2.2042   5.1197   0.7067   5.2285   1.8121   5.0502   1.1586   22.866   3.6683   22.473   2.4448 0.3931389 4.408325 
1 1 1   13   11   32 o   20.880   2.0789   4.2597   0.6257   4.9215   1.5943   3.8322   1.0299   22.184   3.3416   19.576   2.4740 2.608358 4.157775 
1 1 1   13   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   12    1 o   17.381   2.9368   3.0040   0.8019   3.6936   1.7428   2.4162   1.4854   19.219   4.0974   15.544   4.2082 3.674645 5.873502 
1 1 1   13   12    2 o   20.855   2.4705   4.3421   0.7884   4.7234   1.6438   3.9907   1.5151   21.733   3.4999   19.977   3.4876 1.756834 4.940958 
1 1 1   13   12    3 o   21.010   2.7952   4.5005   0.8866   3.6936   1.9112   5.1988   1.6537   19.219   4.4556   22.801   3.3764 -3.582062 5.590434 
1 1 1   13   12    4 f   28.404   1.9542   8.3614   0.7576   6.8228   1.8617   9.4172   1.2774   26.120   3.3489   30.687   2.0152 -4.567028 3.908464 
1 1 1   13   12    5 o   39.145   1.3573   15.349   0.7573   15.071   1.6834   15.576   1.3764   38.822   2.1107   39.467   1.7069 -0.6450768 2.714515 
1 1 1   13   12    6 o   18.204   2.3110   3.3248   0.6454   3.0995   1.3368   3.5352   1.2477   17.605   3.4572   18.802   3.0677 -1.196754 4.622046 
1 1 1   13   12    7 o   84.038   1.3837   70.621   1.6634   70.337   3.2876   70.911   3.3668   83.867   1.9376   84.209   1.9759 -0.3417130 2.767418 
1 1 1   13   12    8 o   45.185   1.3173   20.402   0.8578   19.983   1.6537   20.854   1.7824   44.702   1.8129   45.667   1.9116 -0.9642792 2.634526 
1 1 1   13   12    9 o   42.307   0.7805   17.862   0.4706   18.508   1.0100   17.299   0.8813   43.020   1.1583   41.593   1.0463 1.427788 1.560911 
1 1 1   13   12   10 o   26.168   0.8998   6.8481   0.3351   6.8426   0.7526   6.8525   0.6040   26.158   1.4010   26.177   1.1294 -0.1891899E-01 1.799540 
1 1 1   13   12   11 o   14.797   1.6658   2.1693   0.3698   2.3766   0.8516   2.0102   0.6536   15.416   2.5510   14.178   2.1429 1.238041 3.331593 
1 1 1   13   12   12 o   4.9948   6.1076   0.4490   0.6035   0.6833   0.9407   0.0297   1.6834   8.2660   4.4776   1.7236   11.365 6.542412 12.21527 
1 1 1   13   12   13 o   67.799   0.9283   45.967   0.8986   46.116   1.7923   45.818   1.8022   67.908   1.3071   67.689   1.3184 0.2190857 1.856533 
1 1 1   13   12   14 o   21.410   1.5368   4.6452   0.4741   4.1491   1.0695   5.0403   0.8516   20.369   2.4748   22.451   1.8226 -2.081308 3.073557 
1 1 1   13   12   15 o   22.085   1.5534   4.9272   0.4981   4.4561   1.0992   5.3176   0.9110   21.109   2.4601   23.060   1.8973 -1.950468 3.106765 
1 1 1   13   12   16 o   16.988   2.1950   2.9276   0.5533   2.6340   1.2873   3.1490   0.9704   16.230   3.5727   17.745   2.5510 -1.515596 4.389938 
1 1 1   13   12   17 o   30.703   1.7965   9.4249   0.8109   9.4865   1.6834   9.3677   1.5646   30.800   2.6213   30.607   2.4573 0.1935120 3.592950 
1 1 1   13   12   18 o   26.229   2.1905   6.9269   0.8525   6.2088   1.7824   7.5852   1.6339   24.917   3.3513   27.541   2.8217 -2.623838 4.381018 
1 1 1   13   12   19 o   36.734   1.5458   13.474   0.8244   13.923   1.7428   13.071   1.5646   37.313   2.2666   36.154   2.1026 1.159164 3.091651 
1 1 1   13   12   20 o   24.161   2.1025   5.8722   0.7574   6.6247   1.4953   5.0997   1.5349   25.739   2.7571   22.583   3.1751 3.155910 4.205099 
1 1 1   13   12   21 o   65.039   1.2777   42.181   1.1829   40.630   2.1884   44.006   2.5746   63.741   1.6941   66.337   1.9130 -2.595909 2.555303 
1 1 1   13   12   22 o   9.6723   4.8675   0.9408   0.8971   1.1883   1.8716   0.7130   1.7230   10.901   6.5915   8.4438   7.1639 2.457091 9.734975 
1 1 1   13   12   23 o   46.891   1.4622   22.050   0.9789   22.696   1.8121   21.290   2.1290   47.641   1.8654   46.141   2.2521 1.499371 2.924304 
1 1 1   13   12   24 o   25.001   2.1453   5.7303   0.6258   7.6149   2.2875   5.0205   0.8615   27.595   3.8729   22.407   1.8464 5.188683 4.290499 
1 1 1   13   12   25 o   23.514   2.2364   5.3165   0.6898   6.2385   2.0894   4.8621   1.0299   24.977   3.8811   22.050   2.2232 2.926893 4.472762 
1 1 1   13   12   26 o   33.885   1.6655   11.475   0.7482   11.507   2.0201   11.457   1.1883   33.921   2.8573   33.848   1.7120 0.7305908E-01 3.330916 
1 1 1   13   12   27 o   12.873   3.4218   1.9126   0.6451   0.8714   1.5052   2.6935   1.1289   9.3349   6.0812   16.412   3.1390 -7.076804 6.843580 
1 1 1   13   12   28 o   57.016   1.2511   32.402   0.9579   33.005   2.4459   32.014   1.5745   57.450   2.0907   56.581   1.3746 0.8683968 2.502121 
1 1 1   13   12   29 f   2.2251   15.001  -0.8414   2.4132  -2.6340   6.5752   0.1980   3.8124   0.0000   25.642   4.4503   15.576 -4.450259 30.00214 
1 1 1   13   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   13    2 o   43.762   3.8265   0.0000   0.0000  ?   ?    19.151   3.4955  ?   ?    43.762   3.8265      ?      ? 
1 1 1   13   13    3 o   20.823   5.6683   4.5029   1.8549   3.6342   4.5551   5.0997   3.1292   19.064   9.5534   22.583   6.1035 -3.519068 11.33665 
1 1 1   13   13    4 o   17.042   6.0913   2.8604   1.8001   3.2876   4.2382   2.5449   3.1292   18.132   9.3015   15.953   7.8675 2.178936 12.18261 
1 1 1   13   13    5 o   28.883   4.1283   8.3689   1.7788   8.1893   4.2877   8.4963   3.0400   28.617   6.7059   29.148   4.8168 -0.5314178 8.256547 
1 1 1   13   13    6 o   67.072   2.5278   44.514   2.4205   49.512   5.5751   40.679   4.2778   70.365   3.8559   63.780   3.2698 6.584625 5.055616 
1 1 1   13   13    7 o   21.215   5.6237   4.5889   1.8998   7.6942   4.3274   2.1587   3.3866   27.738   6.9337   14.693   8.8560 13.04577 11.24741 
1 1 1   13   13    8 o   51.813   1.0392   26.753   0.7678   28.321   1.6636   25.410   1.4259   53.217   1.5407   50.408   1.3951 2.809456 2.078495 
1 1 1   13   13    9 o   38.447   1.0538   14.705   0.5792   15.804   1.2774   13.794   1.0596   39.755   1.5754   37.140   1.4000 2.614201 2.107607 
1 1 1   13   13   10 o   26.465   1.3329   6.9439   0.5027   7.4466   1.1883   6.5752   0.8714   27.288   2.0967   25.642   1.6463 1.646326 2.665827 
1 1 1   13   13   11 o   42.742   1.3634   18.130   0.8276   19.528   1.9013   17.052   1.4656   44.190   2.1013   41.294   1.7380 2.895985 2.726883 
1 1 1   13   13   12 o   49.732   1.1972   24.693   0.8547   25.895   1.7923   23.597   1.6339   50.887   1.7316   48.577   1.6536 2.309734 2.394363 
1 1 1   13   13   13 o   24.549   1.3684   6.0379   0.4926   5.5652   0.9902   6.5059   0.9803   23.591   2.0129   25.507   1.8543 -1.916054 2.736860 
1 1 1   13   13   14 o   26.508   1.2242   7.0672   0.4685   6.5356   1.0001   7.5357   0.8813   25.565   1.8865   27.451   1.5609 -1.886490 2.448494 
1 1 1   13   13   15 o   28.960   1.2222   8.3911   0.5142   8.2883   1.0695   8.4864   0.9902   28.789   1.8010   29.131   1.6527 -0.3419304 2.444439 
1 1 1   13   13   16 o   28.910   1.3899   8.3587   0.5850   8.3378   1.2378   8.3774   1.1091   28.875   2.0692   28.944   1.8564 -0.6850624E-01 2.779886 
1 1 1   13   13   17 o   19.197   2.5411   3.6934   0.7450   4.7532   1.5844   2.7529   1.4061   21.802   3.3727   16.592   3.8019 5.209959 5.082289 
1 1 1   13   13   18 o   40.245   1.5580   16.185   0.9103   17.141   1.8716   15.279   1.7725   41.402   2.2017   39.089   2.2051 2.312881 3.116081 
1 1 1   13   13   19 o   26.940   2.1298   7.2594   0.8565   7.1000   1.7230   7.4169   1.7032   26.646   3.0577   27.234   2.9655 -0.5881176 4.259598 
1 1 1   13   13   20 o   20.400   2.5672   4.1328   0.7983   4.5155   1.7824   3.8223   1.4458   21.250   3.8460   19.551   3.4015 1.698921 5.134384 
1 1 1   13   13   21 o   28.863   1.9843   8.3321   0.8491   8.0606   1.6933   8.6052   1.7032   28.391   2.8401   29.335   2.7721 -0.9434834 3.968689 
1 1 1   13   13   22 o   36.911   1.1887   13.678   0.5977   13.358   1.4854   13.893   1.0001   36.549   1.9785   37.273   1.3183 -0.7243462 2.377449 
1 1 1   13   13   23 o   28.147   1.7577   7.9766   0.7075   7.5555   1.6339   8.2982   1.2477   27.487   2.8267   28.807   2.0898 -1.319290 3.515385 
1 1 1   13   13   24 o   17.783   2.9423   3.3140   0.7308   2.6637   1.9508   3.7035   1.1685   16.321   5.1604   19.244   2.8281 -2.923489 5.884582 
1 1 1   13   13   25 o   33.154   18.535   0.0000   0.0000  ?   ?    10.992   15.725  ?   ?    33.154   18.535      ?      ? 
1 1 1   13   14    0 o   23.443   5.0524   5.4958   2.6241   5.4958   2.6241   5.4958   2.6241   23.443   5.0524   23.443   5.0524 -0.000000 0.000000 
1 1 1   13   14    1 f   49.098   2.0246   24.120   1.4456   23.330   2.9212   24.895   2.8618   48.301   2.9348   49.895   2.7898 -1.593323 4.049228 
1 1 1   13   14    2 o   13.287   4.1345   1.6832   0.8449   2.0696   2.4954   1.4854   1.2774   14.386   6.9798   12.188   4.4340 2.198576 8.269094 
1 1 1   13   14    3 o   62.638   1.1973   39.249   1.0742   38.481   2.1785   39.996   2.1191   62.033   1.7318   63.242   1.6538 -1.209393 2.394578 
1 1 1   13   14    4 o   50.028   1.2829   25.043   0.9232   24.310   1.8716   25.756   1.8220   49.306   1.8627   50.751   1.7644 -1.444942 2.565726 
1 1 1   13   14    5 o   17.179   3.2958   3.1556   0.8163   2.2379   2.0498   3.7629   1.3566   14.960   5.7471   19.398   3.2282 -4.438474 6.591686 
1 1 1   13   14    6 o   30.348   2.8549   7.8161   0.9927   13.002   3.9412   6.0702   1.3269   36.058   5.1038   24.638   2.5599 11.42037 5.709799 
1 1 1   13   14    7 f   56.709   2.0621   31.276   1.2842   30.113   1.7824   34.272   4.5947   54.876   1.6007   58.542   3.8009 -3.666977 4.124190 
1 1 1   13   14    8 o   14.855   4.3516   1.4811   0.7399   0.7724   0.9209   4.3769   3.7629   8.7886   4.2242   20.921   7.6093 -12.13240 8.703199 
1 1 1   13   14    9 o   28.073   1.7725   7.7516   0.6476   7.4466   0.9902   8.3279   1.8716   27.288   1.7578   28.858   3.0785 -1.569666 3.544972 
1 1 1   13   14   10 f   58.972   1.3201   35.244   1.0585   37.332   1.8121   32.312   2.5449   61.100   1.4654   56.843   2.1961 4.256725 2.640115 
1 1 1   13   14   11 o   34.016   1.8819   11.910   0.8073   12.665   1.2477   10.526   2.2875   35.588   1.7118   32.444   3.3521 3.143974 3.763846 
1 1 1   13   14   12 o   43.558   2.2848   18.948   1.2657   18.894   1.9310   19.052   3.6738   43.467   2.1672   43.649   4.0230 -0.1818733 4.569551 
1 1 1   13   14   13 o   4.9255   10.420   0.1413   1.6470  -0.4753   2.8717   0.9704   3.8619   0.0000   16.946   9.8511   12.132 -9.851069 20.84095 
1 1 1   13   14   14 o   8.5168   7.4765   0.4852   1.0099  -0.2971   1.3368   2.9014   4.1293   0.0000   11.562   17.034   9.4820 -17.03351 14.95293 
1 1 1   13   14   15 o   4.6141   8.6799   0.1453   0.9257   0.8516   1.4160  -1.1883   2.6736   9.2283   5.8305   0.0000   16.351 9.228254 17.35970 
1 1 1   13   14   16 o   7.2871   4.7014   0.6130   0.6555   0.9407   1.2279   0.2377   1.4061   9.6991   5.0271   4.8750   7.9461 4.824100 9.402765 
1 1 1   13   14   17 o   20.289   2.0235   4.1395   0.6112   4.3373   1.1190   3.9015   1.3467   20.826   2.5325   19.752   3.1568 1.073738 4.047067 
1 1 1   13   14   18 o   31.900   1.4633   10.219   0.6692   10.576   1.2180   9.7836   1.4854   32.520   1.8216   31.279   2.2905 1.241697 2.926586 
1 1 1   13   14   19 o   35.418   4.9256   12.372   2.6770   15.071   6.0801   10.249   4.7829   38.822   7.1688   32.014   6.7569 6.807934 9.851271 
1 1 1   13   15    0 o   42.336   4.9395   17.923   4.4264   17.923   4.4264   17.923   4.4264   42.336   4.9395   42.336   4.9395 -0.000000 0.000000 
1 1 1   13   15    1 o   26.770   2.3851   7.2638   0.9450   5.8919   1.9409   8.5656   1.8418   24.273   3.7138   29.267   2.9935 -4.993711 4.770102 
1 1 1   13   15    2 o   26.344   2.4462   6.9950   0.9619   6.1098   1.9904   7.8229   1.8617   24.718   3.7428   27.969   3.1506 -3.251469 4.892313 
1 1 1   13   15    3 o   11.732   10.630   1.3764   3.6243   1.3764   3.6243  ?   ?    11.732   10.630  ?   ?       ?      ? 
1 1 1   13   15    4 o   58.084   2.5368   33.727   2.1413   38.194   4.4363   29.559   4.1392   61.801   3.4906   54.368   3.6820 7.433056 5.073581 
1 1 1   13   15    5 o   32.811   2.8993   11.311   0.8985   11.784   1.1784   9.7935   3.7827   34.328   1.6755   31.295   5.5514 3.033096 5.798694 
1 1 1   13   15    6 o   32.187   2.6835   9.0968   0.9029   7.8328   1.1784   13.240   3.8619   27.987   2.0315   36.386   4.9678 -8.399000 5.367085 
1 1 1   13   15    7 o   23.683   3.1182   6.0949   0.7768   6.6049   1.0596   4.6937   2.9113   25.700   1.9848   21.665   5.9122 4.034966 6.236463 
1 1 1   13   15    8 o   49.093   1.2685   24.396   0.8234   25.370   1.3467   22.865   2.1191   50.369   1.3196   47.817   2.1668 2.551605 2.536964 
1 1 1   13   15    9 o   26.266   2.2680   7.0037   0.7241   7.1792   1.0596   6.6247   2.2875   26.794   1.9092   25.739   4.1147 1.055599 4.536091 
1 1 1   13   15   10 o   19.413   5.9651   3.7732   1.9845   4.5155   4.1392   3.0896   3.8124   21.250   8.1692   17.577   8.6945 3.672581 11.93020 
1 1 1   14    0    0 o   70.730   2.0289   50.027   2.9113   50.027   2.9113   50.027   2.9113   70.730   2.0289   70.730   2.0289 -0.000000 0.000000 
1 1 1   14    0    1 o   54.740   1.4021   29.965   1.5547   29.965   1.5547   29.965   1.5547   54.740   1.4021   54.740   1.4021 -0.000000 0.000000 
1 1 1   14    0    2 o   19.852   2.6204   3.9412   1.1091   3.9412   1.1091   3.9412   1.1091   19.852   2.6204   19.852   2.6204 -0.000000 0.000000 
1 1 1   14    0    3 o   81.714   1.5010   66.772   2.4756   66.772   2.4756   66.772   2.4756   81.714   1.5010   81.714   1.5010 -0.000000 0.000000 
1 1 1   14    0    4 f   77.733   1.4889   60.424   2.3370   60.424   2.3370   60.424   2.3370   77.733   1.4889   77.733   1.4889 -0.000000 0.000000 
1 1 1   14    0    5 o   24.658   1.9881   6.0801   1.0199   6.0801   1.0199   6.0801   1.0199   24.658   1.9881   24.658   1.9881 -0.000000 0.000000 
1 1 1   14    0    6 o   9.4927   4.1515   0.9011   0.9605   0.9011   0.9605   0.9011   0.9605   9.4927   4.1515   9.4927   4.1515 -0.000000 0.000000 
1 1 1   14    0    7 o   53.171   1.2699   28.271   1.3665   28.271   1.3665   28.271   1.3665   53.171   1.2699   53.171   1.2699 -0.000000 0.000000 
1 1 1   14    0    8 o   80.074   1.4037   64.118   2.2677   64.118   2.2677   64.118   2.2677   80.074   1.4037   80.074   1.4037 -0.000000 0.000000 
1 1 1   14    0    9 o   27.469   1.9327   7.5456   1.0992   7.5456   1.0992   7.5456   1.0992   27.469   1.9327   27.469   1.9327 -0.000000 0.000000 
1 1 1   14    0   10 o  111.536   1.5912  124.404   3.5748  124.404   3.5748  124.404   3.5748  111.536   1.5912  111.536   1.5912 -0.000000 0.000000 
1 1 1   14    0   11 o   25.796   1.1454   6.6544   0.6040   6.6544   0.6040   6.6544   0.6040   25.796   1.1454   25.796   1.1454 -0.000000 0.000000 
1 1 1   14    0   12 o   25.604   1.0609   6.5554   0.5545   6.5554   0.5545   6.5554   0.5545   25.604   1.0609   25.604   1.0609 -0.000000 0.000000 
1 1 1   14    0   13 o   25.911   1.1588   6.7138   0.6139   6.7138   0.6139   6.7138   0.6139   25.911   1.1588   25.911   1.1588 -0.000000 0.000000 
1 1 1   14    0   14 o   61.737   1.0418   38.114   1.2972   38.114   1.2972   38.114   1.2972   61.737   1.0418   61.737   1.0418 -0.000000 0.000000 
1 1 1   14    0   15 o   24.253   1.1370   5.8820   0.5644   5.8820   0.5644   5.8820   0.5644   24.253   1.1370   24.253   1.1370 -0.000000 0.000000 
1 1 1   14    0   16 o   7.5129   3.3424   0.5644   0.6139   0.5644   0.6139   0.5644   0.6139   7.5129   3.3424   7.5129   3.3424 -0.000000 0.000000 
1 1 1   14    0   17 o   38.476   1.0912   14.804   0.8516   14.804   0.8516   14.804   0.8516   38.476   1.0912   38.476   1.0912 -0.000000 0.000000 
1 1 1   14    0   18 o   33.584   1.1879   11.279   0.8120   11.279   0.8120   11.279   0.8120   33.584   1.1879   33.584   1.1879 -0.000000 0.000000 
1 1 1   14    0   19 o   11.390   2.6129   1.2972   0.6635   1.2972   0.6635   1.2972   0.6635   11.390   2.6129   11.390   2.6129 -0.000000 0.000000 
1 1 1   14    0   20 o   91.203   1.2884   83.180   2.3667   83.180   2.3667   83.180   2.3667   91.203   1.2884   91.203   1.2884 -0.000000 0.000000 
1 1 1   14    0   21 o  104.851   1.3979  109.937   2.9509  109.937   2.9509  109.937   2.9509  104.851   1.3979  104.851   1.3979 -0.000000 0.000000 
1 1 1   14    0   22 o   42.125   1.1708   17.745   1.0001   17.745   1.0001   17.745   1.0001   42.125   1.1708   42.125   1.1708 -0.000000 0.000000 
1 1 1   14    0   23 o   45.242   1.1989   20.468   1.0992   20.468   1.0992   20.468   1.0992   45.242   1.1989   45.242   1.1989 -0.000000 0.000000 
1 1 1   14    0   24 f   32.184   1.4739   10.358   0.9704   10.358   0.9704   10.358   0.9704   32.184   1.4739   32.184   1.4739 -0.000000 0.000000 
1 1 1   14    0   25 o   0.0000   6.8943  -0.3367   0.4753  -0.3367   0.4753  -0.3367   0.4753   0.0000   6.8943   0.0000   6.8943 -0.000000 0.000000 
1 1 1   14    0   26 o  112.223   1.8380  125.939   4.1590  125.939   4.1590  125.939   4.1590  112.223   1.8380  112.223   1.8380 -0.000000 0.000000 
1 1 1   14    0   27 o   39.026   1.4816   15.230   1.1784   15.230   1.1784   15.230   1.1784   39.026   1.4816   39.026   1.4816 -0.000000 0.000000 
1 1 1   14    0   28 o   60.481   1.2879   36.579   1.5745   36.579   1.5745   36.579   1.5745   60.481   1.2879   60.481   1.2879 -0.000000 0.000000 
1 1 1   14    0   29 o   17.633   2.3185   3.1094   0.8714   3.1094   0.8714   3.1094   0.8714   17.633   2.3185   17.633   2.3185 -0.000000 0.000000 
1 1 1   14    0   30 o   23.060   2.1342   5.3176   1.0299   5.3176   1.0299   5.3176   1.0299   23.060   2.1342   23.060   2.1342 -0.000000 0.000000 
1 1 1   14    0   31 f   72.983   1.4775   53.265   2.1785   53.265   2.1785   53.265   2.1785   72.983   1.4775   72.983   1.4775 -0.000000 0.000000 
1 1 1   14    0   32 o   20.247   2.1591   4.0996   0.9209   4.0996   0.9209   4.0996   0.9209   20.247   2.1591   20.247   2.1591 -0.000000 0.000000 
1 1 1   14    0   33 o   32.778   1.6215   10.744   1.0893   10.744   1.0893   10.744   1.0893   32.778   1.6215   32.778   1.6215 -0.000000 0.000000 
1 1 1   14    0   34 o   6.7492   5.0251   0.4555   0.9308   0.4555   0.9308   0.4555   0.9308   6.7492   5.0251   6.7492   5.0251 -0.000000 0.000000 
1 1 1   14    0   35 o   11.476   3.8756   1.3170   1.0398   1.3170   1.0398   1.3170   1.0398   11.476   3.8756   11.476   3.8756 -0.000000 0.000000 
1 1 1   14    0   36 o   7.8355   4.9469   0.6139   1.0199   0.6139   1.0199   0.6139   1.0199   7.8355   4.9469   7.8355   4.9469 -0.000000 0.000000 
1 1 1   14    0   37 o   27.487   1.9315   7.5555   1.0992   7.5555   1.0992   7.5555   1.0992   27.487   1.9315   27.487   1.9315 -0.000000 0.000000 
1 1 1   14    0   38 o   51.765   2.2926   26.796   2.4261   26.796   2.4261   26.796   2.4261   51.765   2.2926   51.765   2.2926 -0.000000 0.000000 
1 1 1   14    0   39 o   34.356   1.7976   11.804   1.2675   11.804   1.2675   11.804   1.2675   34.356   1.7976   34.356   1.7976 -0.000000 0.000000 
1 1 1   14    0   40 o   24.537   2.1460   6.0207   1.0992   6.0207   1.0992   6.0207   1.0992   24.537   2.1460   24.537   2.1460 -0.000000 0.000000 
1 1 1   14    1    0 o   6.8943   4.7105   0.4753   0.8714   0.4753   0.8714   0.4753   0.8714   6.8943   4.7105   6.8943   4.7105 -0.000000 0.000000 
1 1 1   14    1    1 o   18.980   1.5789   3.6073   0.4480   3.7728   0.8813   3.4361   0.9110   19.424   2.1497   18.537   2.3130 0.8869247 3.157729 
1 1 1   14    1    2 o   40.606   0.9720   16.504   0.5666   17.012   1.1091   15.973   1.1586   41.246   1.3232   39.966   1.4241 1.280296 1.943963 
1 1 1   14    1    3 o   51.758   0.8625   26.720   0.6356   27.954   1.3665   25.647   1.1883   52.872   1.2769   50.643   1.1599 2.228909 1.725061 
1 1 1   14    1    4 o   29.126   1.1119   8.4795   0.4702   8.1596   0.9209   8.8131   0.9605   28.565   1.5689   29.687   1.5759 -1.121952 2.223741 
1 1 1   14    1    5 o   78.451   0.9755   61.533   1.0913   62.296   2.2280   60.801   2.1389   78.928   1.3990   77.975   1.3597 0.9529877 1.950917 
1 1 1   14    1    6 o  106.882   1.0959  114.237   1.6685  114.809   3.3470  113.670   3.3272  107.149   1.5506  106.616   1.5491 0.5327225 2.191854 
1 1 1   14    1    7 o   36.201   1.1502   13.111   0.6011   12.913   1.2378   13.299   1.1685   35.934   1.6829   36.468   1.5684 -0.5334015 2.300414 
1 1 1   14    1    8 o   91.429   0.9088   83.578   1.1830   84.656   2.4063   82.537   2.3271   92.009   1.2985   90.850   1.2718 1.158882 1.817575 
1 1 1   14    1    9 o   85.406   0.8709   72.925   1.0592   74.070   2.1587   71.822   2.0795   86.064   1.2451   84.748   1.2181 1.315979 1.741889 
1 1 1   14    1   10 f   39.953   0.8547   15.964   0.4901   16.111   0.9704   15.814   0.9902   40.139   1.1912   39.767   1.2262 0.3717804 1.709486 
1 1 1   14    1   11 o   41.622   0.8219   17.335   0.4901   17.913   0.9704   16.745   0.9902   42.324   1.1313   40.921   1.1926 1.403671 1.643805 
1 1 1   14    1   12 o   33.913   0.9417   11.497   0.4600   11.655   0.9506   11.348   0.8912   34.140   1.3650   33.687   1.2978 0.4525871 1.883464 
1 1 1   14    1   13 o   18.014   1.4947   3.2255   0.4010   2.8519   0.7427   3.6639   0.8714   16.888   2.0718   19.141   2.1550 -2.253742 2.989355 
1 1 1   14    1   14 o   7.1370   2.2859   0.6090   0.2426   1.0596   0.4852   0.1584   0.4852   10.293   2.1354   3.9804   4.0424 6.313047 4.571750 
1 1 1   14    1   15 o   41.017   0.6958   16.824   0.4085   16.854   0.8219   16.794   0.8120   41.053   0.9891   40.981   0.9790 0.7242584E-01 1.391675 
1 1 1   14    1   16 o   27.492   0.7932   7.5618   0.3144   7.1000   0.6239   8.0308   0.6338   26.646   1.1460   28.339   1.0969 -1.692884 1.586374 
1 1 1   14    1   17 o   16.477   1.1152   2.7112   0.2720   2.5251   0.5248   2.9113   0.5644   15.891   1.5735   17.063   1.5808 -1.171947 2.230411 
1 1 1   14    1   18 o   34.392   0.8328   11.818   0.4080   11.705   0.7526   11.952   0.8912   34.212   1.0827   34.572   1.2658 -0.3599091 1.665678 
1 1 1   14    1   19 o  107.990   1.0233  116.655   1.5706  115.472   3.2381  117.769   3.0499  107.458   1.4963  108.522   1.3962 -1.063698 2.046530 
1 1 1   14    1   20 o   36.119   0.8063   13.045   0.4184   12.853   0.8318   13.240   0.8417   35.852   1.1419   36.386   1.1388 -0.5346146 1.612691 
1 1 1   14    1   21 o   39.555   0.8157   15.646   0.4629   15.676   0.9308   15.616   0.9209   39.592   1.1586   39.517   1.1485 0.7510376E-01 1.631375 
1 1 1   14    1   22 o   86.043   0.8747   74.026   1.0717   73.476   2.1092   74.595   2.1785   85.718   1.2216   86.368   1.2521 -0.6502380 1.749320 
1 1 1   14    1   23 o   32.004   0.9275   10.245   0.4283   10.011   0.8615   10.477   0.8516   31.641   1.3333   32.368   1.2898 -0.7271099 1.855080 
1 1 1   14    1   24 o   34.402   0.9240   11.819   0.4573   12.903   0.9506   10.813   0.8813   35.921   1.2997   32.884   1.3138 3.036739 1.848069 
1 1 1   14    1   25 o   18.496   1.5967   3.4209   0.4431   3.3569   0.8813   3.4856   0.8912   18.322   2.2651   18.670   2.2511 -0.3479996 3.193409 
1 1 1   14    1   26 f   52.022   0.8878   27.064   0.6609   26.974   1.3368   27.152   1.3071   51.937   1.2714   52.108   1.2395 -0.1713181 1.775626 
1 1 1   14    1   27 o  110.180   1.1093  121.455   1.7338  120.235   3.6441  122.562   3.3074  109.652   1.6493  110.708   1.4838 -1.056030 2.218502 
1 1 1   14    1   28 o   16.013   1.8718   2.5796   0.4555   3.0400   0.9209   2.1290   0.9011   17.436   2.4665   14.591   2.8161 2.844554 3.743532 
1 1 1   14    1   29 o   18.312   1.7311   3.3558   0.4778   3.1391   0.9506   3.5748   0.9605   17.717   2.5056   18.907   2.3892 -1.189657 3.462111 
1 1 1   14    1   30 o   48.347   0.8764   23.381   0.6060   23.162   1.2477   23.588   1.1784   48.127   1.2793   48.567   1.1984 -0.4403648 1.752889 
1 1 1   14    1   31 o   41.325   1.0202   17.072   0.6063   16.121   1.1883   18.062   1.2378   40.151   1.4535   42.499   1.4321 -2.348286 2.040476 
1 1 1   14    1   32 o   77.602   0.8928   60.221   0.9876   60.296   2.0003   60.147   1.9508   77.650   1.2775   77.555   1.2476 0.9570313E-01 1.785669 
1 1 1   14    1   33 o   3.8951   4.8459   0.1668   0.4894   0.2476   0.9407   0.0792   1.0199   4.9755   5.9253   2.8146   7.6695 2.160950 9.691805 
1 1 1   14    1   34 o   32.657   1.1933   10.669   0.5629   10.734   1.0695   10.596   1.1883   32.763   1.5934   32.551   1.7768 0.2122574 2.386585 
1 1 1   14    1   35 o   63.846   0.9900   40.766   0.9035   41.065   1.7923   40.461   1.8220   64.082   1.3835   63.609   1.4164 0.4730530 1.980020 
1 1 1   14    1   36 o   56.604   0.9293   32.035   0.7525   32.727   1.5250   31.361   1.4854   57.208   1.3177   56.001   1.3109 1.207092 1.858644 
1 1 1   14    1   37 o   37.117   1.1412   13.787   0.6112   13.418   1.2477   14.141   1.1982   36.630   1.6653   37.604   1.5608 -0.9737778 2.282343 
1 1 1   14    1   38 o   24.249   1.5581   5.8917   0.5557   6.0801   1.0596   5.6840   1.1685   24.658   2.0623   23.841   2.3361 0.8167133 3.116156 
1 1 1   14    1   39 o   21.492   1.8026   4.6413   0.5768   3.9610   1.1487   5.3275   1.1586   19.902   2.7023   23.081   2.3864 -3.179199 3.605224 
1 1 1   14    1   40 o   97.613   1.0942   95.270   1.5222   96.370   3.0896   94.202   3.0004   98.168   1.5612   97.058   1.5336 1.110832 2.188416 
1 1 1   14    2    0 o   75.215   2.1610   56.572   3.2975   56.572   3.2975   56.572   3.2975   75.215   2.1610   75.215   2.1610 -0.000000 0.000000 
1 1 1   14    2    1 o   62.008   1.4524   38.445   1.2944   38.085   2.5449   38.817   2.6340   61.713   2.0286   62.304   2.0792 -0.5908699 2.904835 
1 1 1   14    2    2 o   13.225   4.0808   1.9918   0.8342   2.9113   1.5250   0.8813   1.8418   17.063   3.9999   9.3878   7.1142 7.674719 8.161544 
1 1 1   14    2    3 o   24.649   2.2692   6.1292   0.8341   5.1393   1.6933   7.0901   1.6438   22.670   3.4692   26.627   2.9259 -3.957151 4.538344 
1 1 1   14    2    4 o   56.161   1.7691   31.229   1.3532   30.024   2.2280   33.094   3.4460   54.794   1.9967   57.527   2.9210 -2.733002 3.538218 
1 1 1   14    2    5 o   57.323   0.8781   32.919   0.7178   30.866   1.4557   34.916   1.4160   55.557   1.2950   59.090   1.1863 -3.532665 1.756204 
1 1 1   14    2    6 o   78.538   1.0020   61.746   1.1210   59.504   2.2875   63.900   2.1983   77.139   1.4687   79.938   1.3634 -2.799065 2.003992 
1 1 1   14    2    7 o  113.589   1.1704  129.020   1.8862  129.088   3.9808  128.959   3.5847  113.617   1.7385  113.560   1.5675 0.5666351E-01 2.340845 
1 1 1   14    2    8 o   75.387   0.9406   56.896   1.0092   58.583   1.9607   55.107   2.0795   76.539   1.2703   74.234   1.3877 2.305275 1.881294 
1 1 1   14    2    9 o   58.194   0.8575   33.865   0.7129   34.728   1.4358   33.015   1.4160   58.930   1.2059   57.458   1.2193 1.471893 1.714916 
1 1 1   14    2   10 f   47.598   0.8214   22.658   0.5594   23.667   1.1289   21.666   1.1091   48.648   1.1467   46.547   1.1765 2.101234 1.642878 
1 1 1   14    2   11 o   30.976   0.9460   9.5947   0.4232   9.6350   0.8615   9.5558   0.8318   31.040   1.3580   30.912   1.3173 0.1278706 1.891985 
1 1 1   14    2   12 o   78.892   0.9266   62.239   1.0422   63.970   2.0993   60.533   2.0696   79.981   1.3018   77.803   1.3188 2.177742 1.853106 
1 1 1   14    2   13 f   9.5378   2.6650   0.9179   0.4249   1.2081   0.8912   0.6536   0.8120   10.991   3.4977   8.0843   4.0217 2.907032 5.329903 
1 1 1   14    2   14 o   68.770   0.9904   47.291   0.9726   47.126   1.9112   47.462   1.9805   68.648   1.3782   68.893   1.4227 -0.2447815 1.980744 
1 1 1   14    2   15 o   59.612   0.9184   35.549   0.7822   36.302   1.5448   34.777   1.5844   60.251   1.2686   58.972   1.3284 1.279083 1.836813 
1 1 1   14    2   16 o   59.644   0.9002   35.573   0.7674   35.401   1.5250   35.748   1.5448   59.499   1.2680   59.789   1.2782 -0.2905426 1.800440 
1 1 1   14    2   17 o   47.307   0.8914   22.378   0.6034   22.350   1.1685   22.409   1.2477   47.276   1.2201   47.338   1.3000 -0.6279755E-01 1.782867 
1 1 1   14    2   18 o   40.987   0.6795   16.769   0.3978   15.666   0.7625   17.973   0.8318   39.580   0.9518   42.394   0.9699 -2.814621 1.358917 
1 1 1   14    2   19 o   60.087   0.7737   36.103   0.6634   35.995   1.3170   36.213   1.3368   59.996   1.0877   60.177   1.1007 -0.1812859 1.547460 
1 1 1   14    2   20 o   65.541   0.8233   42.955   0.7699   42.561   1.5349   43.353   1.5448   65.238   1.1659   65.843   1.1628 -0.6043549 1.646675 
1 1 1   14    2   21 o   81.312   0.9326   66.067   1.0743   66.871   2.3073   65.366   2.0102   81.775   1.3988   80.849   1.2338 0.9255524 1.865140 
1 1 1   14    2   22 o   7.5034   2.8308   0.6179   0.3562   0.2872   0.7328   0.9308   0.6932   5.3588   4.7404   9.6479   3.0957 -4.289110 5.661695 
1 1 1   14    2   23 o   25.389   1.0761   6.4543   0.3931   6.3573   0.8615   6.5356   0.7229   25.214   1.6542   25.565   1.3767 -0.3510208 2.152121 
1 1 1   14    2   24 o   35.651   0.9825   12.699   0.5046   12.022   0.9803   13.418   1.0398   34.672   1.3860   36.630   1.3928 -1.958195 1.964915 
1 1 1   14    2   25 o   53.058   0.8580   28.154   0.6511   28.559   1.2972   27.747   1.3071   53.440   1.2002   52.675   1.2265 0.7652016 1.716029 
1 1 1   14    2   26 o   41.514   0.8971   17.231   0.5345   17.468   1.0893   17.002   1.0497   41.795   1.2834   41.234   1.2537 0.5605469 1.794162 
1 1 1   14    2   27 o   0.0000   6.5632  -0.0447   0.4305  -0.0495   0.8417  -0.0396   0.8813   0.0000   9.1744   0.0000   9.3878 0.000000 13.12638 
1 1 1   14    2   28 o   32.331   1.0068   10.453   0.4703   10.051   0.9308   10.863   0.9506   31.703   1.4355   32.959   1.4119 -1.255751 2.013507 
1 1 1   14    2   29 o   43.376   0.9146   18.815   0.5694   18.716   1.1388   18.914   1.1388   43.261   1.2967   43.490   1.2901 -0.2282944 1.829173 
1 1 1   14    2   30 o   12.639   2.1144   1.8411   0.3585   2.5251   0.6139   0.8813   0.8615   15.891   1.8268   9.3878   3.8138 6.502772 4.228714 
1 1 1   14    2   31 o   68.054   0.9401   46.314   0.9132   46.304   1.8617   46.323   1.7923   68.047   1.3544   68.061   1.3042 -0.1454926E-01 1.880286 
1 1 1   14    2   32 o   91.290   1.0065   83.336   1.3096   83.735   2.6340   82.943   2.6043   91.507   1.4281   91.073   1.4188 0.4338913 2.013055 
1 1 1   14    2   33 o   59.826   0.9524   35.801   0.8141   36.183   1.5943   35.401   1.6636   60.153   1.3109   59.499   1.3820 0.6538048 1.904818 
1 1 1   14    2   34 o   42.540   0.9764   18.104   0.5966   17.478   1.1982   18.725   1.1883   41.806   1.4093   43.273   1.3519 -1.466518 1.952863 
1 1 1   14    2   35 o   43.686   1.0831   19.071   0.6797   18.686   1.3071   19.488   1.4160   43.227   1.4864   44.145   1.5757 -0.9180183 2.166148 
1 1 1   14    2   36 o   11.029   2.7069   1.2171   0.4951   1.1289   0.9803   1.3071   1.0001   10.625   3.8983   11.433   3.7567 -0.8080750 5.413844 
1 1 1   14    2   37 f   36.133   1.1890   13.060   0.6211   13.240   1.2180   12.873   1.2675   36.386   1.6369   35.879   1.7249 0.5070038 2.377955 
1 1 1   14    2   38 o   49.626   1.0872   24.627   0.7749   24.617   1.5547   24.637   1.5448   49.616   1.5427   49.636   1.5325 -0.1995468E-01 2.174493 
1 1 1   14    2   39 o   27.033   1.5376   7.3058   0.6112   7.1990   1.1982   7.4169   1.2477   26.831   2.1469   27.234   2.2017 -0.4029465 3.075210 
1 1 1   14    2   40 o   70.745   1.7635   50.059   1.7948   48.433   3.5847   51.691   3.5946   69.594   2.5295   71.896   2.4578 -2.302567 3.526910 
1 1 1   14    3    0 f   32.854   2.7206   10.794   1.8617   10.794   1.8617   10.794   1.8617   32.854   2.7206   32.854   2.7206 -0.000000 0.000000 
1 1 1   14    3    1 o   17.714   3.1469   3.1271   0.8773   3.2579   1.9508   3.0202   1.5943   18.050   4.7729   17.379   4.1026 0.6708107 6.293787 
1 1 1   14    3    2 o   17.875   1.8149   3.1626   0.4872   2.7331   0.8813   3.6936   1.0893   16.532   2.4795   19.219   2.6510 -2.686752 3.629878 
1 1 1   14    3    3 f   9.8986   3.1256   1.0328   0.5137   1.3863   0.9803   0.6437   1.0794   11.774   3.6097   8.0228   5.1036 3.751460 6.251112 
1 1 1   14    3    4 o   30.526   2.2978   0.0000   0.0000  ?   ?    9.3182   1.4557  ?   ?    30.526   2.2978      ?      ? 
1 1 1   14    3    5 o   38.387   1.6652   14.643   0.9098   15.468   2.1191   14.022   1.5943   39.329   2.6077   37.446   2.0715 1.883110 3.330309 
1 1 1   14    3    6 o   61.583   2.0686   37.958   1.8241   38.312   3.3668   37.540   3.9808   61.897   2.6624   61.270   3.1667 0.6271057 4.137224 
1 1 1   14    3    7 f  103.429   2.2139  106.607   3.2596  102.232   5.9910  111.828   7.1495  101.110   2.9204  105.749   3.3281 -4.638641 4.427737 
1 1 1   14    3    8 o   19.490   1.9158   3.7245   0.5434   3.3569   0.9110   4.2679   1.3467   18.322   2.3371   20.659   3.0363 -2.337097 3.831596 
1 1 1   14    3    9 o   30.419   0.8965   9.2547   0.3936   9.1102   0.7922   9.3974   0.7823   30.183   1.2850   30.655   1.2504 -0.4720211 1.792969 
1 1 1   14    3   10 o   77.387   0.8962   59.930   0.9870   61.157   1.9211   58.632   2.0300   78.203   1.2188   76.572   1.3143 1.631477 1.792396 
1 1 1   14    3   11 o   57.770   0.8042   33.376   0.6635   33.876   1.3269   32.876   1.3269   58.203   1.1290   57.338   1.1457 0.8656197 1.608445 
1 1 1   14    3   12 o   40.344   0.8933   16.281   0.5174   15.557   1.0299   17.012   1.0398   39.442   1.2846   41.246   1.2417 -1.804050 1.786651 
1 1 1   14    3   13 o   49.835   0.9018   24.835   0.6437   24.697   1.2873   24.974   1.2873   49.696   1.2787   49.974   1.2718 -0.2781868 1.803516 
1 1 1   14    3   14 f   54.061   0.8530   29.238   0.6572   29.470   1.2576   28.984   1.3764   54.286   1.1462   53.837   1.2635 0.4487648 1.705948 
1 1 1   14    3   15 o   37.833   0.9418   14.318   0.5122   14.477   1.0001   14.151   1.0497   38.049   1.2923   37.617   1.3702 0.4318695 1.883518 
1 1 1   14    3   16 o   30.183   1.2391   9.1145   0.5381   9.0607   1.1784   9.1597   0.9902   30.101   1.8976   30.265   1.5940 -0.1640396 2.478214 
1 1 1   14    3   17 o   57.801   1.0238   33.436   0.8389   33.094   1.8220   33.728   1.5547   57.527   1.5624   58.075   1.3234 -0.5482140 2.047580 
1 1 1   14    3   18 o   21.527   1.4822   4.6364   0.4725   4.7135   0.9209   4.5551   0.9704   21.711   2.0263   21.343   2.1638 0.3680038 2.964450 
1 1 1   14    3   19 o   54.667   0.9364   29.864   0.7322   28.747   1.4259   31.044   1.5052   53.616   1.3137   55.717   1.3347 -2.101250 1.872773 
1 1 1   14    3   20 o   77.022   1.0111   59.324   1.1115   58.741   2.2181   59.910   2.2280   76.643   1.4337   77.401   1.4261 -0.7585373 2.022188 
1 1 1   14    3   21 o   52.070   0.9924   27.117   0.7395   27.251   1.4358   26.974   1.5250   52.203   1.3576   51.937   1.4479 0.2662506 1.984836 
1 1 1   14    3   22 o   24.253   0.9095   5.8848   0.3178   5.9216   0.5941   5.8424   0.6833   24.334   1.1916   24.171   1.3743 0.1633205 1.818986 
1 1 1   14    3   23 o   31.064   0.8491   9.6797   0.3786   8.9023   0.7724   10.427   0.7427   29.837   1.2674   32.291   1.1302 -2.454567 1.698159 
1 1 1   14    3   24 o   60.529   0.8165   36.637   0.7055   36.183   1.4061   37.094   1.4160   60.153   1.1577   60.905   1.1516 -0.7525520 1.632915 
1 1 1   14    3   25 o   32.517   0.9136   10.578   0.4283   10.259   0.8615   10.893   0.8516   32.029   1.3178   33.004   1.2659 -0.9745026 1.827278 
1 1 1   14    3   26 o   64.659   0.8902   41.802   0.8216   41.491   1.6141   42.125   1.6735   64.414   1.2410   64.904   1.2767 -0.4900742 1.780410 
1 1 1   14    3   27 o   30.690   1.0877   9.4351   0.4821   9.0607   1.0001   9.7836   0.9308   30.101   1.6178   31.279   1.4542 -1.177711 2.175305 
1 1 1   14    3   28 f   30.904   1.0627   9.5465   0.4740   9.6350   1.0001   9.4667   0.9011   31.040   1.5713   30.768   1.4311 0.2723618 2.125303 
1 1 1   14    3   29 o   61.898   0.8903   38.307   0.7871   37.530   1.5547   39.105   1.5943   61.262   1.2560   62.534   1.2620 -1.271843 1.780509 
1 1 1   14    3   30 f   34.327   0.9795   11.768   0.4844   11.289   0.9308   12.289   1.0100   33.599   1.3578   35.056   1.4122 -1.456783 1.959041 
1 1 1   14    3   31 o   47.318   0.9664   22.387   0.6560   21.756   1.2972   23.033   1.3269   46.643   1.3704   47.993   1.3631 -1.349823 1.932893 
1 1 1   14    3   32 f   16.306   1.8456   2.6670   0.4580   2.3469   0.9110   2.9905   0.9209   15.319   2.7301   17.293   2.4842 -1.973641 3.691220 
1 1 1   14    3   33 o   48.796   0.9729   23.810   0.6807   23.815   1.3764   23.805   1.3467   48.801   1.3904   48.791   1.3611 0.1014709E-01 1.945761 
1 1 1   14    3   34 o   20.417   1.7472   4.1704   0.5345   4.2481   1.0497   4.0897   1.0893   20.611   2.4059   20.223   2.5343 0.3880062 3.494470 
1 1 1   14    3   35 o   46.513   1.0082   21.630   0.6732   21.211   1.3269   22.063   1.3665   46.055   1.4187   46.971   1.4328 -0.9154510 2.016361 
1 1 1   14    3   36 o   57.064   0.9439   32.575   0.7689   32.866   1.4854   32.262   1.5943   57.329   1.2812   56.800   1.3865 0.5292702 1.887793 
1 1 1   14    3   37 o   24.663   1.6628   6.0917   0.6065   6.5158   1.2081   5.6642   1.2180   25.526   2.2658   23.800   2.4344 1.726503 3.325676 
1 1 1   14    3   38 o   44.550   1.0892   19.843   0.6980   20.300   1.4160   19.399   1.3764   45.055   1.5450   44.044   1.5358 1.011364 2.178426 
1 1 1   14    3   39 o   21.701   2.3544   4.6557   0.7592   4.3075   1.3170   5.1294   1.7923   20.755   2.9615   22.648   3.6610 -1.893650 4.708887 
1 1 1   14    4    0 o   5.4504   6.8985   0.2971   1.2279   0.2971   1.2279   0.2971   1.2279   5.4504   6.8985   5.4504   6.8985 -0.000000 0.000000 
1 1 1   14    4    1 o   33.869   1.6424   11.267   0.7735   12.586   1.9607   10.407   1.2774   35.477   2.6634   32.261   1.9225 3.216148 3.284761 
1 1 1   14    4    2 o   17.932   2.6274   3.1250   0.6511   2.9113   0.9902   3.5352   1.9013   17.063   2.6898   18.802   4.5141 -1.739466 5.254728 
1 1 1   14    4    3 o   30.108   3.0763   9.2817   1.3167   10.150   2.2379   8.0408   3.1985   31.859   3.3375   28.356   5.1687 3.502789 6.152596 
1 1 1   14    4    4 o   68.366   3.0809   0.0000   0.0000  ?   ?    46.739   4.3075  ?   ?    68.366   3.0809      ?      ? 
1 1 1   14    4    5 o   74.274   2.2717   55.166   3.4262   55.166   3.4262  ?   ?    74.274   2.2717  ?   ?       ?      ? 
1 1 1   14    4    6 o   28.582   3.1989   8.1695   1.9310   8.1695   1.9310  ?   ?    28.582   3.1989  ?   ?       ?      ? 
1 1 1   14    4    7 o   59.393   1.5456   35.263   1.3208   34.807   2.5647   35.748   2.7232   58.997   2.1350   59.789   2.2355 -0.7919464 3.091202 
1 1 1   14    4    8 o   36.270   1.2476   13.222   0.6490   14.071   1.2279   12.269   1.3764   37.512   1.6025   35.027   1.9126 2.484509 2.495168 
1 1 1   14    4    9 o   12.442   4.0019   1.5667   0.8290   1.4458   1.9805   1.6537   1.4259   12.024   6.4861   12.860   4.6893 -0.8356943 8.003720 
1 1 1   14    4   10 o   41.047   1.4359   16.928   0.8308   17.438   1.4755   16.270   1.9013   41.759   1.7308   40.336   2.2917 1.423336 2.871835 
1 1 1   14    4   11 o   56.035   0.7520   31.395   0.6015   30.975   1.1883   31.826   1.2180   55.655   1.0575   56.415   1.0694 -0.7598915 1.503946 
1 1 1   14    4   12 o   69.596   0.9210   48.494   0.9134   45.818   1.8418   51.126   1.8121   67.689   1.3471   71.503   1.2562 -3.813217 1.841908 
1 1 1   14    4   13 o   21.675   1.2303   4.7086   0.3911   4.2679   0.7823   5.1493   0.7823   20.659   1.8137   22.692   1.6628 -2.032976 2.460585 
1 1 1   14    4   14 o   44.950   0.9516   20.203   0.6139   19.894   1.2180   20.518   1.2378   44.603   1.3451   45.297   1.3463 -0.6939468 1.903125 
1 1 1   14    4   15 o   21.556   1.3351   4.6607   0.4232   4.2778   0.8615   5.0304   0.8318   20.683   1.9872   22.429   1.7834 -1.745663 2.670122 
1 1 1   14    4   16 o   28.613   1.0785   8.1816   0.4477   8.4666   0.9209   7.9120   0.8714   29.097   1.5416   28.128   1.5085 0.9690323 2.156936 
1 1 1   14    4   17 o  101.294   1.0551  102.604   1.5225  102.668   3.0301  102.539   3.0598  101.325   1.4844  101.262   1.4998 0.6354523E-01 2.110127 
1 1 1   14    4   18 o   46.034   0.9262   21.192   0.6114   21.152   1.2378   21.231   1.2081   45.991   1.3266   46.077   1.2928 -0.8604431E-01 1.852343 
1 1 1   14    4   19 o   29.908   1.1353   8.9492   0.4926   8.4468   0.9803   9.4568   0.9902   29.063   1.6403   30.752   1.5700 -1.688610 2.270528 
1 1 1   14    4   20 o   57.057   0.9100   32.528   0.7419   31.490   1.4358   33.638   1.5349   56.116   1.2651   57.999   1.3084 -1.883045 1.820027 
1 1 1   14    4   21 o   29.840   1.1312   8.9007   0.4900   8.5854   0.9605   9.2290   1.0001   29.301   1.5956   30.379   1.6038 -1.078508 2.262325 
1 1 1   14    4   22 o   38.775   1.0291   15.047   0.5743   14.418   1.1586   15.666   1.1388   37.971   1.4961   39.580   1.4133 -1.608883 2.058153 
1 1 1   14    4   23 o   54.633   1.1198   29.534   0.8408   28.054   1.4160   31.698   2.0696   52.966   1.3203   56.301   1.8089 -3.335056 2.239517 
1 1 1   14    4   24 o   47.364   0.5680   22.433   0.3837   22.548   0.7724   22.320   0.7625   47.485   0.8065   47.244   0.8002 0.2404289 1.136078 
1 1 1   14    4   25 o   80.293   0.8589   64.441   0.9823   62.583   1.9211   66.386   2.0102   79.110   1.2050   81.477   1.2244 -2.367889 1.717893 
1 1 1   14    4   26 o   34.796   0.9033   12.154   0.4503   11.081   0.9209   13.180   0.8813   33.288   1.3557   36.304   1.1941 -3.016586 1.806604 
1 1 1   14    4   27 o   43.968   0.8794   19.318   0.5538   19.795   1.1487   18.874   1.0695   44.491   1.2727   43.444   1.2139 1.047268 1.758769 
1 1 1   14    4   28 o   55.047   0.8837   30.303   0.6956   30.450   1.3764   30.153   1.4061   55.181   1.2334   54.912   1.2658 0.2698364 1.767339 
1 1 1   14    4   29 o   62.019   0.8692   38.464   0.7699   39.075   1.5448   37.857   1.5349   62.510   1.2236   61.528   1.2349 0.9819565 1.738477 
1 1 1   14    4   30 f   34.615   1.0209   11.982   0.5095   11.982   1.0497   11.982   0.9902   34.615   1.4844   34.615   1.4020 0.000000 2.041781 
1 1 1   14    4   31 o   27.216   1.2342   7.4072   0.4900   7.3971   1.0001   7.4169   0.9605   27.198   1.7804   27.234   1.7098 -0.3638458E-01 2.468446 
1 1 1   14    4   32 o   29.614   1.2796   8.7720   0.5520   9.1201   1.1091   8.4269   1.0992   30.200   1.7836   29.029   1.8352 1.170324 2.559115 
1 1 1   14    4   33 o   7.9145   3.4649   0.6416   0.5000   0.8516   1.0100   0.4357   0.9902   9.2283   4.4160   6.6008   5.3405 2.627453 6.929778 
1 1 1   14    4   34 o   21.120   1.5977   4.4621   0.5024   4.3868   1.0199   4.5353   0.9902   20.945   2.3077   21.296   2.2102 -0.3516426 3.195422 
1 1 1   14    4   35 o   23.423   2.1276   5.4816   0.7494   5.1790   1.4557   5.8028   1.5448   22.757   3.0004   24.089   3.0174 -1.331697 4.255260 
1 1 1   14    4   36 o   3.2245   5.8173   0.0049   0.5171  -0.1980   0.7724   0.4159   1.5646   0.0000   8.7886   6.4490   7.6239 -6.449039 11.63455 
1 1 1   14    4   37 o   11.450   3.8150   1.3130   0.7624   1.3863   1.5052   1.2378   1.5448   11.774   5.2301   11.126   5.5554 0.6486311 7.629998 
1 1 1   14    4   38 o   41.437   1.6370   17.149   0.9575   17.022   1.6735   17.319   2.2379   41.258   1.9806   41.616   2.6071 -0.3584633 3.274086 
1 1 1   14    5    0 o   28.978   3.9660   8.3972   2.4558   8.3972   2.4558   8.3972   2.4558   28.978   3.9660   28.978   3.9660 -0.000000 0.000000 
1 1 1   14    5    1 o   4.2219   10.672   0.1782   2.0399   0.1782   2.0399  ?   ?    4.2219   10.672  ?   ?       ?      ? 
1 1 1   14    5    2 o   0.0000   10.460  -0.0315   1.0601  -0.0396   1.8022  -0.0198   2.5746   0.0000   13.425   0.0000   16.046 0.000000 20.92095 
1 1 1   14    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5    5 o   6.8943   6.9325   0.7549   0.8823  -0.1188   1.5547   1.9013   2.0399   0.0000   12.469   13.789   6.0637 -13.78862 13.86494 
1 1 1   14    5    6 o   38.187   1.4161   14.575   0.7844   15.319   1.6042   13.863   1.5349   39.140   1.9983   37.234   2.0070 1.905975 2.832222 
1 1 1   14    5    7 o   16.711   7.4809   0.0000   0.0000  ?   ?    2.7925   3.0598  ?   ?    16.711   7.4809      ?      ? 
1 1 1   14    5    8 o   50.935   2.2798   25.693   1.6613   23.835   2.9212   28.143   3.8520   48.821   2.9053   53.050   3.5142 -4.228443 4.559644 
1 1 1   14    5    9 o   26.805   3.3621   7.0735   1.3645   6.1098   2.3964   8.3477   3.1688   24.718   4.4474   28.892   5.0435 -4.174456 6.724297 
1 1 1   14    5   10 o   24.952   3.4073   6.3390   1.2868   7.2288   2.3865   5.2978   2.7925   26.886   4.1221   23.017   5.4265 3.869425 6.814562 
1 1 1   14    5   11 o   65.054   1.4888   42.236   1.3849   43.759   2.9707   40.907   2.5944   66.150   2.2086   63.958   1.9970 2.191925 2.977567 
1 1 1   14    5   12 o   11.268   5.3219   1.3921   1.0623   0.7526   2.3469   1.9211   1.9409   8.6752   8.9301   13.860   5.7916 -5.185102 10.64373 
1 1 1   14    5   13 f   14.925   1.3508   2.2202   0.2968   2.2875   0.6833   2.1686   0.5248   15.124   2.1114   14.726   1.6855 0.3980789 2.701679 
1 1 1   14    5   14 o   23.369   1.0998   5.4813   0.3730   5.1393   0.7823   5.7929   0.7130   22.670   1.6643   24.068   1.4382 -1.398329 2.199585 
1 1 1   14    5   15 o   49.884   0.8632   24.875   0.6162   23.895   1.2081   25.895   1.2576   48.882   1.2205   50.887   1.2210 -2.004917 1.726418 
1 1 1   14    5   16 o   44.613   0.9281   19.904   0.5941   20.052   1.1883   19.755   1.1883   44.780   1.3077   44.447   1.3172 0.3329430 1.856130 
1 1 1   14    5   17 o   27.126   1.1779   7.3624   0.4654   7.0208   0.9308   7.7041   0.9308   26.497   1.7018   27.756   1.6290 -1.259407 2.355810 
1 1 1   14    5   18 o   12.245   2.0109   1.4990   0.3885   1.5646   0.7922   1.4358   0.7625   12.508   2.8435   11.983   2.8441 0.5256271 4.021708 
1 1 1   14    5   19 o   28.907   1.0913   8.3565   0.4580   8.1497   0.9110   8.5656   0.9209   28.548   1.5534   29.267   1.5332 -0.7193680 2.182539 
1 1 1   14    5   20 o   57.575   0.9169   33.132   0.7547   32.034   1.4755   34.282   1.5448   56.599   1.2888   58.551   1.3046 -1.952110 1.833845 
1 1 1   14    5   21 o   47.040   0.9828   22.110   0.6625   21.538   1.2774   22.726   1.3764   46.409   1.3564   47.672   1.4224 -1.263054 1.965513 
1 1 1   14    5   22 o   33.911   1.0903   11.499   0.5347   11.804   1.0794   11.200   1.0596   34.356   1.5365   33.466   1.5473 0.8906326 2.180551 
1 1 1   14    5   23 o   49.227   0.9786   24.238   0.6907   23.706   1.3863   24.766   1.3764   48.689   1.4034   49.765   1.3642 -1.076191 1.957227 
1 1 1   14    5   24 o   14.448   2.9640   1.8888   0.6193   0.7823   0.9407   4.0204   1.8121   8.8447   4.2817   20.051   4.0997 -11.20616 5.927935 
1 1 1   14    5   25 o   66.243   1.0433   43.886   0.9876   41.422   1.9508   46.413   2.0003   64.360   1.4981   68.127   1.4526 -3.767036 2.086683 
1 1 1   14    5   26 o   54.495   1.0595   29.696   0.8250   29.668   1.5745   29.727   1.7329   54.468   1.4266   54.522   1.5667 -0.5451584E-01 2.118909 
1 1 1   14    5   27 o   41.804   0.8487   17.822   0.4791   19.329   0.8219   15.715   1.1487   43.965   0.9250   39.642   1.4233 4.323025 1.697425 
1 1 1   14    5   28 o   90.119   0.8471   81.215   1.0868   80.883   2.1785   81.546   2.1686   89.935   1.2031   90.303   1.1929 -0.3681030 1.694239 
1 1 1   14    5   29 o   19.513   1.0049   3.8087   0.2868   3.7728   0.5941   3.8421   0.5545   19.424   1.4735   19.601   1.3669 -0.1776199 2.009887 
1 1 1   14    5   30 o   89.774   1.0142   80.612   1.2965   81.328   2.5350   79.863   2.6538   90.182   1.3947   89.366   1.4727 0.8162460 2.028303 
1 1 1   14    5   31 o   19.106   2.2529   3.6557   0.6585   3.4262   1.3269   3.8817   1.3071   18.510   3.2916   19.702   3.0769 -1.192055 4.505823 
1 1 1   14    5   32 o   27.248   1.9027   7.4406   0.7674   8.0408   1.5250   6.8327   1.5448   28.356   2.5723   26.139   2.8044 2.216866 3.805461 
1 1 1   14    5   33 o   38.778   1.4214   15.013   0.7983   13.745   1.5349   16.388   1.6636   37.074   2.0153   40.483   2.0051 -3.409061 2.842802 
1 1 1   14    5   34 o   9.9239   4.6628   1.2169   0.7570   2.0993   1.4755   0.2872   1.5547   14.489   4.4181   5.3588   8.2126 9.130174 9.325600 
1 1 1   14    5   35 o   44.877   1.3389   20.162   0.8663   19.181   1.7527   21.122   1.7131   43.796   1.9573   45.958   1.8274 -2.162422 2.677765 
1 1 1   14    5   36 o   24.757   1.9341   6.2734   0.6952   7.8328   1.3566   4.6343   1.4259   27.987   2.3269   21.527   3.0901 6.459660 3.868274 
1 1 1   14    5   37 f   9.9439   4.4420   1.0359   0.7962   1.3368   1.4953   0.6932   1.7032   11.562   5.2667   8.3257   7.1546 3.236440 8.884034 
1 1 1   14    6    0 o   30.314   2.6449   9.1894   1.6735   9.1894   1.6735   9.1894   1.6735   30.314   2.6449   30.314   2.6449 -0.000000 0.000000 
1 1 1   14    6    1 o   15.548   4.7558   2.7367   1.1496   4.2679   2.2181   1.0893   2.3865   20.659   4.8088   10.437   8.2066 10.22220 9.511684 
1 1 1   14    6    2 o   38.502   1.7109   0.0000   0.0000  ?   ?    14.824   1.3467  ?   ?    38.502   1.7109      ?      ? 
1 1 1   14    6    3 o   33.687   1.9429   11.348   1.3467   11.348   1.3467  ?   ?    33.687   1.9429  ?   ?       ?      ? 
1 1 1   14    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    6    5 o   31.326   1.6328   0.0000   0.0000  ?   ?    9.8133   1.0497  ?   ?    31.326   1.6328      ?      ? 
1 1 1   14    6    6 f   26.826   3.8282   6.8685   1.4393   8.4765   4.1689   6.0207   2.1983   29.114   6.4460   24.537   4.1318 4.577320 7.656497 
1 1 1   14    6    7 o   43.467   3.0590   0.0000   0.0000  ?   ?    18.894   2.7529  ?   ?    43.467   3.0590      ?      ? 
1 1 1   14    6    8 o   28.416   3.3380   7.8652   1.3950   6.8525   2.3172   9.3974   3.5055   26.177   4.1042   30.655   5.2654 -4.477940 6.675954 
1 1 1   14    6    9 o   56.431   2.2397   31.616   1.7867   30.232   3.0995   33.500   4.2184   54.984   2.7498   57.879   3.5362 -2.895370 4.479459 
1 1 1   14    6   10 o   52.839   2.2979   27.859   1.7551   27.142   3.2381   28.707   3.8322   52.098   3.0201   53.579   3.4643 -1.480522 4.595887 
1 1 1   14    6   11 o   49.913   2.3690   25.189   1.6632   26.707   2.9212   23.182   3.8619   51.679   2.7530   48.147   3.8561 3.531406 4.738011 
1 1 1   14    6   12 o   54.403   1.3387   29.304   1.0268   27.182   1.8022   32.113   2.3865   52.136   1.7006   56.669   2.0679 -4.532314 2.677397 
1 1 1   14    6   13 o   48.859   1.8405   23.935   1.2783   23.340   2.8816   24.409   2.2974   48.311   2.8955   49.406   2.2727 -1.094444 3.680948 
1 1 1   14    6   14 o   22.165   0.9001   4.8816   0.2849   5.1889   0.6536   4.6442   0.5050   22.779   1.3920   21.550   1.1415 1.228600 1.800204 
1 1 1   14    6   15 o   64.517   0.8415   41.624   0.7749   41.907   1.5547   41.343   1.5448   64.736   1.1899   64.298   1.1902 0.4374313 1.682983 
1 1 1   14    6   16 o   16.815   1.4620   2.9005   0.3576   2.2379   0.7625   3.4856   0.6734   14.960   2.3620   18.670   1.7238 -3.710128 2.924098 
1 1 1   14    6   17 o   47.626   0.9317   22.674   0.6360   22.053   1.2477   23.320   1.2972   46.960   1.3102   48.291   1.3249 -1.330700 1.863353 
1 1 1   14    6   18 o   15.837   1.5800   2.5074   0.3786   2.6538   0.7724   2.3667   0.7427   16.291   2.2195   15.384   2.2494 0.9066248 3.160005 
1 1 1   14    6   19 o   36.029   0.9679   12.978   0.5024   12.734   0.9902   13.230   1.0199   35.685   1.3615   36.373   1.3761 -0.6871147 1.935761 
1 1 1   14    6   20 o   19.938   1.4614   3.9964   0.4307   3.4955   0.8714   4.4858   0.8516   18.696   2.2009   21.180   1.9231 -2.483295 2.922722 
1 1 1   14    6   21 o   69.541   0.9597   48.342   0.9526   47.462   1.8617   49.264   1.9508   68.893   1.3381   70.189   1.3762 -1.295815 1.919488 
1 1 1   14    6   22 o   56.999   0.9201   32.491   0.7501   32.856   1.4953   32.123   1.5052   57.320   1.2898   56.678   1.3126 0.6427994 1.840264 
1 1 1   14    6   23 o   21.892   1.4223   4.7934   0.4604   4.8522   0.9110   4.7333   0.9308   22.028   1.9790   21.756   2.0433 0.2713985 2.844537 
1 1 1   14    6   24 o   40.802   1.0832   16.659   0.6360   16.220   1.2972   17.082   1.2477   40.274   1.5795   41.330   1.4828 -1.055714 2.166484 
1 1 1   14    6   25 o   24.668   2.2653   6.0862   0.8339   6.0999   1.5448   6.0702   1.8121   24.698   2.9510   24.638   3.4377 0.6021500E-01 4.530632 
1 1 1   14    6   26 o   17.912   1.5924   3.2096   0.4276   3.1787   0.8912   3.2381   0.8219   17.829   2.3451   17.995   2.1547 -0.1658554 3.184727 
1 1 1   14    6   27 o   37.990   1.0981   14.436   0.6015   13.517   1.1883   15.378   1.2180   36.765   1.5820   39.215   1.5234 -2.450172 2.196229 
1 1 1   14    6   28 o   32.188   0.7012   10.324   0.3228   11.081   0.6932   9.6647   0.6040   33.288   1.0254   31.088   0.9568 2.199648 1.402440 
1 1 1   14    6   29 o   51.596   0.7625   26.610   0.5611   26.944   1.1685   26.301   1.0794   51.908   1.1136   51.284   1.0418 0.6237450 1.524901 
1 1 1   14    6   30 o   20.490   1.1885   4.2054   0.3531   4.1293   0.7823   4.2679   0.6437   20.321   1.8414   20.659   1.5031 -0.3382969 2.377026 
1 1 1   14    6   31 o   43.678   0.8851   19.058   0.5534   19.627   1.1586   18.537   1.0596   44.302   1.2888   43.055   1.2134 1.246914 1.770144 
1 1 1   14    6   32 o   21.168   1.3399   4.4799   0.4166   4.4957   0.8912   4.4660   0.7823   21.203   2.0067   21.133   1.7762 0.7017136E-01 2.679875 
1 1 1   14    6   33 f   16.581   2.3751   2.8172   0.5182   2.5548   1.5349   2.9509   0.7823   15.984   4.2392   17.178   2.1433 -1.194427 4.750191 
1 1 1   14    6   34 o   81.023   1.1681   65.575   1.2946   66.069   3.1292   65.227   2.2082   81.283   1.9026   80.763   1.3557 0.5194244 2.336205 
1 1 1   14    6   35 o   12.453   3.7539   2.1080   0.5610   0.6338   1.6438   2.8717   0.8516   7.9609   7.1307   16.946   2.3498 -8.985217 7.507885 
1 1 1   14    6   36 o   49.465   1.4809   24.470   1.0568   26.231   2.1488   22.766   2.0795   51.217   2.0565   47.713   2.1316 3.503326 2.961868 
1 1 1   14    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    7    1 o   34.733   1.5894   12.112   0.8018   13.240   1.5745   10.942   1.6339   36.386   2.1028   33.079   2.3838 3.307213 3.178730 
1 1 1   14    7    2 f   52.345   2.2320   0.0000   0.0000  ?   ?    27.400   2.3865  ?   ?    52.345   2.2320      ?      ? 
1 1 1   14    7    3 o   47.202   2.7915   22.280   2.7133   22.280   2.7133  ?   ?    47.202   2.7915  ?   ?       ?      ? 
1 1 1   14    7    4 o   54.917   1.7342   30.070   1.3678   28.875   2.5350   31.470   2.9707   53.736   2.3092   56.098   2.5881 -2.362137 3.468495 
1 1 1   14    7    5 o   96.381   2.1770   92.854   2.9986   92.241   5.6444   93.548   6.3970   96.042   2.8949   96.720   3.2523 -0.6781006 4.354008 
1 1 1   14    7    6 o   47.614   1.7614   22.706   1.1688   22.459   2.7925   22.884   2.0102   47.391   2.8599   47.838   2.0568 -0.4471397 3.522758 
1 1 1   14    7    7 o   3.3746   6.6861  -0.3340   0.6248   0.4555   1.0893  -1.3962   1.4656   6.7492   5.6797   0.0000   12.106 6.749153 13.37218 
1 1 1   14    7    8 o   28.617   2.9807   8.0885   1.2378   8.7636   3.0796   7.6348   2.0696   29.603   4.8106   27.631   3.5208 1.972368 5.961371 
1 1 1   14    7    9 o   19.702   7.4225   0.0000   0.0000  ?   ?    3.8817   3.4757  ?   ?    19.702   7.4225      ?      ? 
1 1 1   14    7   10 o   53.634   1.8519   26.595   1.1475   23.350   1.6042   34.748   4.0303   48.322   1.6323   58.947   3.3248 -10.62534 3.703887 
1 1 1   14    7   11 o   27.321   2.8906   7.3549   1.1796   8.5458   2.7430   6.4564   2.0696   29.233   4.3656   25.409   3.7899 3.823774 5.781120 
1 1 1   14    7   12 o   69.178   1.8764   47.597   1.7992   49.443   4.3472   46.294   3.0697   70.316   3.0261   68.040   2.2197 2.276001 3.752854 
1 1 1   14    7   13 o   37.140   2.0405   13.822   1.0232   13.913   1.6537   13.675   2.6836   37.300   2.1545   36.980   3.4660 0.3199501 4.081038 
1 1 1   14    7   14 o   54.589   1.5037   29.757   1.1643   29.400   2.0993   30.202   2.6142   54.222   1.9025   54.957   2.3291 -0.7346649 3.007340 
1 1 1   14    7   15 o   13.266   1.3350   1.7769   0.2621   1.6240   0.5842   1.9013   0.4753   12.744   2.1165   13.789   1.6275 -1.045021 2.669934 
1 1 1   14    7   16 o   22.794   1.0632   5.1797   0.3519   5.4463   0.7625   4.9512   0.6536   23.337   1.5801   22.251   1.4231 1.086060 2.126485 
1 1 1   14    7   17 o   47.775   0.8718   22.826   0.5966   22.686   1.1982   22.964   1.1883   47.630   1.2416   47.920   1.2242 -0.2901764 1.743655 
1 1 1   14    7   18 o   52.760   0.8949   27.810   0.6751   26.608   1.3071   29.093   1.3962   51.583   1.2518   53.938   1.2791 -2.355457 1.789756 
1 1 1   14    7   19 o   10.090   2.2204   1.0139   0.3647   1.1091   0.7823   0.9308   0.6833   10.531   3.2214   9.6479   3.0568 0.8833036 4.440880 
1 1 1   14    7   20 o   83.263   1.1191   69.328   1.3277   69.366   2.5647   69.287   2.7529   83.286   1.5257   83.239   1.6375 0.4756927E-01 2.238125 
1 1 1   14    7   21 o   40.556   0.9304   16.447   0.5419   16.398   1.0596   16.497   1.1091   40.495   1.2878   40.617   1.3431 -0.1220856 1.860706 
1 1 1   14    7   22 o   27.032   1.1627   7.3020   0.4573   7.4664   0.9506   7.1495   0.8813   27.325   1.6874   26.739   1.6001 0.5861225 2.325462 
1 1 1   14    7   23 o   3.3004   6.2460   0.0403   0.5453   0.4357   0.9407  -0.5050   1.2972   6.6008   5.1314   0.0000   11.390 6.600801 12.49209 
1 1 1   14    7   24 o   21.869   1.4916   4.7865   0.4817   4.7036   1.0100   4.8621   0.9209   21.688   2.2154   22.050   1.9978 -0.3622437 2.983150 
1 1 1   14    7   25 o   5.5349   6.1494   0.3875   0.7948   0.0495   1.4755   0.7823   1.7230   2.2251   10.124   8.8447   6.9834 -6.619586 12.29881 
1 1 1   14    7   26 o   38.726   1.7092   14.930   0.9581   14.071   1.7626   15.953   2.0993   37.512   2.2801   39.941   2.5468 -2.429173 3.418378 
1 1 1   14    7   27 o   10.386   4.8447   1.2339   0.8154   0.1980   1.4061   2.6637   1.9409   4.4503   8.2154   16.321   5.1374 -11.87073 9.689455 
1 1 1   14    7   28 o   54.889   1.4145   30.150   1.0917   30.301   1.9409   29.955   2.4954   55.047   1.7356   54.731   2.2341 0.3157158 2.829034 
1 1 1   14    7   29 o   39.943   1.2385   16.138   0.5409   15.527   1.8617   16.388   0.7625   39.404   2.2954   40.483   0.9310 -1.078411 2.477023 
1 1 1   14    7   30 o   71.491   1.0732   51.009   1.0240   51.582   2.6142   50.641   1.6834   71.820   1.7975   71.162   1.1731 0.6579361 2.146435 
1 1 1   14    7   31 o   56.875   1.2005   32.110   0.9682   35.015   2.1785   29.786   1.7428   59.173   1.8130   54.577   1.5740 4.596447 2.400926 
1 1 1   14    7   32 o   17.603   2.7966   3.9811   0.5087   1.6438   1.6636   5.0106   0.7328   12.821   5.3652   22.384   1.5810 -9.563334 5.593280 
1 1 1   14    7   33 o   41.422   1.3670   17.288   0.7131   16.735   2.0300   17.587   1.0992   40.909   2.4101   41.936   1.2907 -1.027954 2.733965 
1 1 1   14    7   34 o   41.804   1.4075   17.582   0.7507   17.111   2.0993   17.844   1.1685   41.366   2.4641   42.242   1.3611 -0.8764420 2.815048 
1 1 1   14    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8    1 o   18.602   2.1345   3.4770   0.6039   3.0896   1.2279   3.8520   1.1883   17.577   3.2014   19.627   2.8241 -2.049488 4.268958 
1 1 1   14    8    2 o   13.971   5.8730   2.2603   1.3351   3.1490   2.3073   1.0398   3.1688   17.745   5.6132   10.197   10.318 7.548496 11.74592 
1 1 1   14    8    3 o   53.688   1.3443   28.668   1.0337   32.153   2.2379   25.677   1.9211   56.704   1.9402   50.672   1.8614 6.031300 2.688686 
1 1 1   14    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8    5 o   48.543   2.0702   23.412   1.4032   22.686   2.3766   24.459   3.4262   47.630   2.4327   49.456   3.3504 -1.825726 4.140459 
1 1 1   14    8    6 o   69.583   1.4986   48.325   1.4943   51.215   3.1391   45.700   2.8519   71.565   2.1605   67.601   2.0774 3.963341 2.997272 
1 1 1   14    8    7 o   67.092   1.6221   45.033   1.5644   46.244   3.0995   43.798   3.1589   68.003   2.2419   66.180   2.3450 1.822800 3.244292 
1 1 1   14    8    8 f   22.499   3.4927   5.1758   1.1704   5.6840   2.0201   4.4759   2.7826   23.841   3.9151   21.156   5.7852 2.684807 6.985492 
1 1 1   14    8    9 o   89.935   3.3880   80.883   6.2088   80.883   6.2088  ?   ?    89.935   3.3880  ?   ?       ?      ? 
1 1 1   14    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8   11 o   44.589   1.6520   19.829   1.0656   18.745   2.0102   21.053   2.2677   43.296   2.2624   45.883   2.4079 -2.587231 3.303997 
1 1 1   14    8   12 o   36.761   2.2793   13.565   1.2303   11.734   2.4459   15.418   2.4756   34.255   3.4012   39.266   3.0351 -5.010380 4.558504 
1 1 1   14    8   13 o   48.219   2.3734   22.976   1.6258   25.202   3.8916   21.379   2.7925   50.201   3.7370   46.238   2.9270 3.963470 4.746837 
1 1 1   14    8   14 f   70.348   1.5238   49.267   1.5205   47.126   2.7529   51.908   3.3965   68.648   1.9766   72.047   2.3198 -3.399437 3.047690 
1 1 1   14    8   15 o   15.977   3.7405   2.6756   0.9432   3.8124   1.8914   1.5448   1.8815   19.525   4.3572   12.429   6.0812 7.096536 7.481022 
1 1 1   14    8   16 o   40.175   0.7702   16.148   0.4428   15.903   0.9110   16.379   0.8615   39.879   1.1263   40.470   1.0507 -0.5915604 1.540340 
1 1 1   14    8   17 o   49.322   0.8490   24.335   0.5991   23.409   1.1982   25.261   1.1982   48.383   1.2228   50.260   1.1782 -1.877216 1.698025 
1 1 1   14    8   18 o   28.189   1.0296   7.9413   0.4199   8.0606   0.8813   7.8328   0.8021   28.391   1.5118   27.987   1.3981 0.4039783 2.059177 
1 1 1   14    8   19 o   57.732   0.9503   33.333   0.7848   32.817   1.5745   33.846   1.5646   57.286   1.3581   58.178   1.3295 -0.8919258 1.900530 
1 1 1   14    8   20 o   24.965   1.2150   6.2384   0.4428   6.0603   0.9110   6.4069   0.8615   24.618   1.7856   25.312   1.6481 -0.6941490 2.429955 
1 1 1   14    8   21 o   31.522   1.0798   9.9414   0.4923   9.7638   1.0100   10.110   0.9605   31.247   1.5765   31.797   1.4762 -0.5497513 2.159692 
1 1 1   14    8   22 o   36.043   1.3722   12.848   0.7029   11.853   1.2279   14.180   1.6438   34.428   1.7393   37.657   2.1228 -3.228218 2.744349 
1 1 1   14    8   23 o   30.448   1.7171   9.2840   0.7666   9.5954   1.4854   8.9518   1.5844   30.976   2.3113   29.920   2.5399 1.056976 3.434169 
1 1 1   14    8   24 o   35.236   1.8368   12.534   0.9348   13.804   1.7626   11.101   1.9904   37.154   2.3008   33.318   2.8639 3.836113 3.673660 
1 1 1   14    8   25 o   24.218   2.4501   5.8534   0.8967   5.1691   1.7131   6.6049   1.8815   22.736   3.4983   25.700   3.4314 -2.964451 4.900258 
1 1 1   14    8   26 o   32.542   1.9619   10.548   0.9323   10.091   1.7032   11.101   2.0597   31.766   2.5764   33.318   2.9596 -1.551928 3.923899 
1 1 1   14    8   27 o   69.780   1.3828   48.661   1.3829   46.898   2.6935   50.522   2.8420   68.482   1.9391   71.079   1.9718 -2.596924 2.765535 
1 1 1   14    8   28 o   29.007   2.5506   8.6478   1.0510   9.7242   1.8319   7.1990   2.4657   31.184   2.8107   26.831   4.2571 4.352545 5.101288 
1 1 1   14    8   29 o   9.8830   4.6213   1.0366   0.8291   1.4854   1.6339   0.5743   1.6834   12.188   5.4739   7.5785   7.4473 4.609018 9.242590 
1 1 1   14    8   30 o   11.950   3.5262   1.8355   0.4301   0.8417   1.7131   2.1686   0.5743   9.1744   6.8094   14.726   1.8356 -5.551812 7.052445 
1 1 1   14    8   31 o   9.7302   3.0692   0.8057   0.4482   1.6537   1.4755   0.4357   0.6437   12.860   4.8298   6.6008   3.7884 6.258832 6.138337 
1 1 1   14    8   32 o   27.521   1.6175   7.4380   0.5699   8.0209   1.6834   7.1396   0.8615   28.321   2.8305   26.720   1.5662 1.601185 3.234954 
1 1 1   14    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9    1 o   65.193   3.4335   0.0000   0.0000  ?   ?    42.501   4.5947  ?   ?    65.193   3.4335      ?      ? 
1 1 1   14    9    2 o   43.794   2.1125   19.356   1.3194   20.627   2.3865   17.785   2.9509   45.417   2.5554   42.172   3.3645 3.244705 4.224906 
1 1 1   14    9    3 o   35.398   1.1222   12.531   0.5743   12.754   1.1487   12.309   1.1487   35.713   1.5735   35.084   1.6005 0.6294174 2.244495 
1 1 1   14    9    4 o   78.064   2.5216   0.0000   0.0000  ?   ?    60.939   4.0006  ?   ?    78.064   2.5216      ?      ? 
1 1 1   14    9    5 o   88.520   3.5854   0.0000   0.0000  ?   ?    78.358   6.4762  ?   ?    88.520   3.5854      ?      ? 
1 1 1   14    9    6 o   39.464   2.3801   15.513   1.3303   15.210   2.2677   15.943   3.2183   39.000   2.8063   39.929   3.8449 -0.9284019 4.760109 
1 1 1   14    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9    8 o   32.680   1.9412   10.634   0.9223   10.219   1.6636   11.150   2.0696   31.968   2.5040   33.392   2.9671 -1.424166 3.882487 
1 1 1   14    9    9 o   24.629   2.1277   6.0250   0.7802   5.4958   1.4259   6.6643   1.7230   23.443   2.8661   25.815   3.1456 -2.372147 4.255462 
1 1 1   14    9   10 o   49.228   2.1934   24.181   1.5426   23.795   2.7430   24.677   3.5253   48.781   2.7349   49.676   3.4299 -0.8951302 4.386735 
1 1 1   14    9   11 o   40.464   2.7976   16.198   1.4785   15.784   2.2677   16.973   4.2481   39.730   2.7581   41.198   4.8681 -1.468338 5.595171 
1 1 1   14    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9   13 o   64.138   2.5872   41.268   2.3909   39.431   5.1195   42.877   4.4858   62.794   3.9521   65.481   3.3401 -2.686436 5.174455 
1 1 1   14    9   14 o   21.586   3.6825   4.6020   1.2451   3.9511   2.2280   5.4265   2.8222   19.877   4.9805   23.295   5.4257 -3.417616 7.365019 
1 1 1   14    9   15 o   58.061   1.5188   33.643   1.2414   33.173   2.1983   34.252   2.8519   57.596   1.8778   58.526   2.3877 -0.9295082 3.037669 
1 1 1   14    9   16 o   44.391   0.7528   19.712   0.4772   19.537   0.9902   19.874   0.9209   44.201   1.1063   44.580   1.0212 -0.3792229 1.505566 
1 1 1   14    9   17 o   9.9653   2.0135   0.9898   0.3191   1.3467   0.7031   0.6932   0.5842   11.605   2.7123   8.3257   2.9766 3.279183 4.026958 
1 1 1   14    9   18 o   36.461   0.8874   13.291   0.4652   13.418   0.9506   13.170   0.9110   36.630   1.2754   36.291   1.2342 0.3394890 1.774782 
1 1 1   14    9   19 o   27.499   1.8399   7.5992   0.7450   6.7435   1.5151   8.4269   1.4656   25.968   2.7695   29.029   2.4231 -3.060883 3.679889 
1 1 1   14    9   20 o   21.701   2.1952   4.7185   0.7202   4.4264   1.4656   5.0007   1.4160   21.039   3.2343   22.362   2.9690 -1.323324 4.390471 
1 1 1   14    9   21 o   45.085   1.4238   20.294   0.9264   19.329   1.7725   21.350   1.9409   43.965   1.9716   46.206   2.0546 -2.240292 2.847554 
1 1 1   14    9   22 o   42.848   1.5299   18.320   0.9485   16.814   1.8121   19.973   1.9904   41.005   2.1531   44.691   2.1739 -3.686108 3.059725 
1 1 1   14    9   23 o   21.641   2.6784   4.7602   0.8596   2.8618   1.6042   6.9515   1.8518   16.917   4.2160   26.366   3.3046 -9.448835 5.356788 
1 1 1   14    9   24 o   19.646   2.8997   3.8415   0.8783   3.6738   1.5844   4.0501   1.9706   19.167   3.7636   20.125   4.4122 -0.9576797 5.799325 
1 1 1   14    9   25 o   20.483   2.7695   4.2204   0.8733   4.6739   1.7032   3.7431   1.7923   21.619   3.6337   19.347   4.1804 2.272169 5.538937 
1 1 1   14    9   26 o   37.249   1.8257   13.841   0.9895   11.596   1.8716   16.359   2.0993   34.052   2.6453   40.446   2.5169 -6.393497 3.651347 
1 1 1   14    9   27 o   54.819   1.4516   29.975   1.1404   28.816   2.1290   31.311   2.4558   53.681   1.9477   55.957   2.1530 -2.276058 2.903239 
1 1 1   14    9   28 o   41.316   1.7275   17.256   1.0011   18.300   1.7626   15.883   2.3172   42.778   2.0128   39.854   2.8081 2.924030 3.455016 
1 1 1   14    9   29 o   15.452   3.8722   2.4084   0.9802   2.5845   1.8022   2.1983   2.1488   16.076   4.8681   14.827   6.0231 1.249686 7.744416 
1 1 1   14    9   30 o   7.6274   13.600   1.4611   2.3128  -0.1386   6.5851   2.3271   3.5649   0.0000   25.661   15.255   9.0186 -15.25472 27.20008 
1 1 1   14   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10    1 o   30.991   3.2933   9.7248   1.5083   10.516   2.7133   8.7339   3.3965   32.429   3.9436   29.553   5.2756 2.875721 6.586637 
1 1 1   14   10    2 o   23.017   5.8412   5.2978   3.0301   5.2978   3.0301  ?   ?    23.017   5.8412  ?   ?       ?      ? 
1 1 1   14   10    3 f   38.519   2.0810   14.301   1.0470   12.992   1.5943   16.804   3.0499   36.044   2.1476   40.993   3.5650 -4.948792 4.161928 
1 1 1   14   10    4 o   18.558   1.8335   3.4396   0.5142   3.6144   1.0695   3.2777   0.9902   19.012   2.6307   18.104   2.5546 0.9071083 3.666909 
1 1 1   14   10    5 o   43.061   1.1025   18.542   0.6827   18.517   1.3269   18.567   1.4061   43.032   1.5151   43.089   1.6019 -0.5749130E-01 2.204900 
1 1 1   14   10    6 o   15.388   3.0097   2.4388   0.7251   1.6834   1.4755   3.1688   1.4259   12.975   4.7986   17.801   3.6342 -4.826412 6.019478 
1 1 1   14   10    7 o   47.550   1.2952   22.640   0.8860   21.567   1.8022   23.677   1.7428   46.441   1.9014   48.659   1.7591 -2.217903 2.590326 
1 1 1   14   10    8 o   49.641   1.7175   24.620   1.2335   23.934   2.3766   25.360   2.5647   48.923   2.3714   50.359   2.4851 -1.436272 3.435059 
1 1 1   14   10    9 o   62.787   3.6477   39.421   4.7135   39.421   4.7135  ?   ?    62.787   3.6477  ?   ?       ?      ? 
1 1 1   14   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10   13 o   28.678   3.0290   7.7844   1.1368   6.8921   1.6735   9.6746   3.5451   26.253   3.0143   31.104   5.2548 -4.851339 6.057959 
1 1 1   14   10   14 o   38.514   1.8955   14.708   1.0563   13.428   1.9013   16.309   2.3766   36.644   2.5084   40.385   2.8424 -3.740952 3.790942 
1 1 1   14   10   15 o   49.491   0.6622   24.493   0.4679   24.459   0.9308   24.528   0.9407   49.456   0.9323   49.526   0.9408 -0.7003021E-01 1.324477 
1 1 1   14   10   16 o   5.7381   7.4672   1.0092   0.4545   1.3170   0.5743  -0.1584   2.1785   11.476   2.2765   0.0000   14.760 11.47615 14.93437 
1 1 1   14   10   17 f   17.645   2.0745   3.2032   0.5410   2.4855   1.1784   3.8124   1.0001   15.765   3.3758   19.525   2.4121 -3.759954 4.149034 
1 1 1   14   10   18 o   32.794   1.5000   10.756   0.7179   11.210   1.4458   10.308   1.4259   33.481   2.0936   32.107   2.1487 1.373924 3.000055 
1 1 1   14   10   19 o   64.009   1.2173   40.967   1.1158   40.798   2.1785   41.144   2.2875   63.873   1.6832   64.144   1.7589 -0.2707367 2.434538 
1 1 1   14   10   20 o   53.235   1.3471   28.335   1.0320   27.994   2.0300   28.687   2.0993   52.909   1.8848   53.561   1.9252 -0.6510468 2.694194 
1 1 1   14   10   21 o   35.614   1.5863   12.661   0.8227   11.942   1.5745   13.447   1.7230   34.558   2.2075   36.671   2.2785 -2.113155 3.172523 
1 1 1   14   10   22 o   46.854   1.4049   21.951   0.9505   22.171   1.9211   21.736   1.8815   47.087   1.9976   46.622   1.9759 0.4649582 2.809716 
1 1 1   14   10   23 o   55.729   1.3002   31.024   1.0337   30.598   1.9211   31.519   2.2379   55.316   1.7100   56.142   1.9589 -0.8262482 2.600304 
1 1 1   14   10   24 o   13.438   3.5635   1.8028   0.7990   1.4358   1.5052   2.2181   1.7032   11.983   5.1667   14.893   4.9090 -2.910727 7.126914 
1 1 1   14   10   25 o   24.026   2.1834   5.7560   0.7875   5.1889   1.4953   6.3871   1.6636   22.779   3.0746   25.273   3.1011 -2.493546 4.366893 
1 1 1   14   10   26 o   32.621   1.9791   10.649   0.9504   9.6647   1.8716   11.665   1.9310   31.088   2.8770   34.154   2.7186 -3.065935 3.958271 
1 1 1   14   10   27 o   6.6008   15.089   1.0858   2.1203  -0.8714   8.4368   1.7428   2.8321   0.0000   29.046   13.202   8.1874 -13.20160 30.17812 
1 1 1   14   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   11    1 o   28.521   3.9176   7.9464   1.6575   7.1000   2.7430   9.2389   4.1887   26.646   4.7277   30.396   6.2481 -3.749760 7.835186 
1 1 1   14   11    2 o   13.962   6.1412   1.9137   1.5567   1.2774   2.7232   2.7628   3.6342   11.302   8.6992   16.622   8.6706 -5.319327 12.28231 
1 1 1   14   11    3 o   40.974   2.2822   17.444   1.1940   14.685   3.2678   19.032   1.8815   38.321   4.0497   43.626   2.1055 -5.304802 4.564346 
1 1 1   14   11    4 o   12.406   3.8412   1.5482   0.8006   1.4755   1.8418   1.6042   1.4160   12.147   6.0666   12.666   4.7132 -0.5188169 7.682306 
1 1 1   14   11    5 o   20.471   2.4835   4.2737   0.7600   3.5352   1.6537   4.9017   1.4061   18.802   3.9771   22.140   2.9756 -3.337744 4.967027 
1 1 1   14   11    6 o   20.787   2.3813   4.5601   0.7117   2.9509   1.5349   5.9513   1.3269   17.178   4.0015   24.395   2.5829 -7.217146 4.762657 
1 1 1   14   11    7 o   31.772   2.0193   10.162   0.9207   9.6152   2.1092   10.586   1.6339   31.008   3.2325   32.536   2.4209 -1.527187 4.038553 
1 1 1   14   11    8 o   21.973   2.3064   4.7421   0.7570   5.7929   1.7626   3.9511   1.3269   24.068   3.4189   19.877   3.0966 4.191187 4.612760 
1 1 1   14   11    9 o   21.009   2.5518   4.3610   0.8002   4.7928   1.9112   4.0501   1.3764   21.892   3.9996   20.125   3.1701 1.767563 5.103511 
1 1 1   14   11   10 o   30.452   1.9580   9.2737   0.8812   9.7143   1.7824   8.8428   1.7428   31.168   2.7391   29.737   2.7987 1.430780 3.916020 
1 1 1   14   11   11 o   56.862   1.7150   32.400   1.3995   31.272   2.9608   33.411   2.6538   55.921   2.5875   57.802   2.2518 -1.880814 3.430073 
1 1 1   14   11   12 f   24.953   1.9617   6.3219   0.6769   5.8127   1.7131   6.6544   1.1190   24.110   3.3237   25.796   2.0846 -1.686588 3.923334 
1 1 1   14   11   13 o   18.460   2.1509   3.4510   0.5991   2.6836   1.1982   4.2184   1.1982   16.382   3.3206   20.539   2.7348 -4.157253 4.301808 
1 1 1   14   11   14 o   28.176   2.4177   7.8821   1.0151   6.7039   1.8716   9.2786   2.2181   25.892   3.3920   30.461   3.4461 -4.568773 4.835371 
1 1 1   14   11   15 f   25.438   2.6240   6.2130   0.6905   5.9612   0.9110   7.0010   2.8519   24.416   1.7993   26.459   4.9299 -2.043736 5.248019 
1 1 1   14   11   16 o   43.290   1.8032   18.732   0.9516   18.716   1.4160   18.765   2.9014   43.261   1.6068   43.319   3.2286 -0.5718613E-01 3.606318 
1 1 1   14   11   17 o   15.807   4.4874   2.8993   0.9039   3.4460   1.3170   1.7032   2.8816   18.563   3.2609   13.051   8.3615 5.512780 8.974829 
1 1 1   14   11   18 o   22.282   3.2558   4.7751   0.9594   4.4165   1.4061   5.5453   3.0202   21.015   3.1147   23.549   5.7185 -2.533155 6.511680 
1 1 1   14   11   19 o   49.313   1.8450   24.532   1.1974   25.162   1.9211   23.489   3.1787   50.162   1.8797   48.465   3.1753 1.696808 3.689963 
1 1 1   14   11   20 o   12.552   5.1988   1.7212   1.0527   2.0696   1.6933   1.1487   2.7826   14.386   5.0121   10.718   9.1097 3.668469 10.39754 
1 1 1   14   11   21 o   61.248   1.7527   38.298   1.3969   40.620   2.2577   34.530   3.6639   63.734   1.7473   58.762   3.0390 4.971592 3.505488 
1 1 1   14   11   22 o   1.3164   10.085  -0.0154   1.0824   0.0693   1.7230  -0.1584   2.9113   2.6328   10.755   0.0000   17.063 2.632809 20.16930 
1 1 1   14   11   23 f   54.167   3.7033   29.341   4.1491   29.341   4.1491  ?   ?    54.167   3.7033  ?   ?       ?      ? 
1 1 1   14   12    0 o   21.619   2.6336   4.6739   1.2081   4.6739   1.2081   4.6739   1.2081   21.619   2.6336   21.619   2.6336 -0.000000 0.000000 
1 1 1   14   12    1 f   30.952   1.4508   9.5771   0.6558   10.031   1.3368   9.1399   1.2873   31.672   2.0444   30.232   2.0589 1.439669 2.901534 
1 1 1   14   12    2 o   36.118   1.2536   13.038   0.6553   12.784   1.2675   13.309   1.3566   35.755   1.7306   36.481   1.8142 -0.7265434 2.507292 
1 1 1   14   12    3 o   28.198   1.4181   7.9581   0.5822   8.0606   1.0992   7.8427   1.2378   28.391   1.8739   28.005   2.1290 0.3862934 2.836266 
1 1 1   14   12    4 o   37.225   1.1712   13.882   0.6282   14.448   1.2180   13.279   1.2972   38.010   1.5698   36.441   1.7384 1.569477 2.342308 
1 1 1   14   12    5 o   23.856   1.5910   5.6905   0.5619   5.4364   1.1091   5.9513   1.1388   23.316   2.2680   24.395   2.2319 -1.079247 3.182030 
1 1 1   14   12    6 o   27.128   1.5694   7.3888   0.6237   6.6544   1.2675   8.1002   1.2279   25.796   2.3498   28.461   2.0811 -2.664639 3.138836 
1 1 1   14   12    7 o   10.552   3.3227   1.1176   0.6014   1.1685   1.1289   1.0596   1.2873   10.810   4.3474   10.293   5.0260 0.5161629 6.645351 
1 1 1   14   12    8 o   14.144   2.3787   2.0313   0.5244   2.4162   1.0199   1.6240   1.0794   15.544   2.9927   12.744   3.6983 2.800484 4.757489 
1 1 1   14   12    9 o   13.351   3.0614   1.8816   0.6400   1.1487   1.3368   2.5548   1.2279   10.718   5.0478   15.984   3.4654 -5.266162 6.122882 
1 1 1   14   12   10 f   46.431   1.2758   21.547   0.8535   22.142   1.7527   20.983   1.6636   47.055   1.8270   45.807   1.7812 1.247631 2.551580 
1 1 1   14   12   11 o   41.783   1.7298   17.458   1.4755   17.458   1.4755  ?   ?    41.783   1.7298  ?   ?       ?      ? 
1 1 1   14   12   12 o   67.242   1.3476   45.203   1.2993   43.957   2.5548   46.492   2.6439   66.300   1.8995   68.185   1.9120 -1.884987 2.695152 
1 1 1   14   12   13 o   39.546   2.4769   15.627   1.4444   14.259   2.8024   17.082   2.9806   37.762   3.5443   41.330   3.4610 -3.568245 4.953815 
1 1 1   14   12   14 o   13.290   4.1192   1.8166   0.6253   1.8617   0.8219   1.6735   2.6142   13.644   2.7373   12.936   7.7705 0.7078295 8.238497 
1 1 1   14   12   15 o   37.872   1.8389   14.146   0.8602   13.764   1.2774   14.933   2.6340   37.100   1.6834   38.643   3.2698 -1.542690 3.677707 
1 1 1   14   12   16 o   20.659   3.2827   3.9761   0.9161   3.3965   1.3368   5.2384   2.9113   18.430   3.3266   22.887   5.6602 -4.457829 6.565332 
1 1 1   14   12   17 o   18.223   3.8764   3.4716   0.9336   3.7233   1.3764   2.9410   2.9014   19.296   3.2867   17.149   7.0217 2.146479 7.752873 
1 1 1   14   12   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    5 o   20.541   3.1952   4.2084   1.0270   4.8027   2.1686   3.6738   1.9508   21.915   4.4882   19.167   4.5490 2.747847 6.390444 
1 1 1   14   13    6 o   19.826   3.1658   3.9735   0.9771   4.5848   1.9013   3.3272   2.0102   21.412   4.0556   18.241   4.8622 3.171541 6.331553 
1 1 1   14   13    7 o   34.185   2.0748   11.849   1.0163   12.972   1.8418   10.467   2.2677   36.017   2.4721   32.353   3.3329 3.664375 4.149647 
1 1 1   14   13    8 o   37.827   2.0060   14.313   1.0922   14.349   1.9607   14.269   2.4657   37.880   2.5052   37.775   3.1337 0.1047096 4.011994 
1 1 1   14   13    9 o   11.457   5.1813   1.3608   1.0466   1.5448   1.7824   1.0992   2.5350   12.429   5.8117   10.484   8.5794 1.944782 10.36256 
1 1 1   14   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0    1 o   36.630   1.7298   13.418   1.2972   13.418   1.2972   13.418   1.2972   36.630   1.7298   36.630   1.7298 -0.000000 0.000000 
1 1 1   15    0    2 o   11.774   4.1785   1.3863   1.1586   1.3863   1.1586   1.3863   1.1586   11.774   4.1785   11.774   4.1785 -0.000000 0.000000 
1 1 1   15    0    3 o   87.728   1.4498   76.961   2.5647   76.961   2.5647   76.961   2.5647   87.728   1.4498   87.728   1.4498 -0.000000 0.000000 
1 1 1   15    0    4 o   26.831   2.1811   7.1990   1.2180   7.1990   1.2180   7.1990   1.2180   26.831   2.1811   26.831   2.1811 -0.000000 0.000000 
1 1 1   15    0    5 o   19.012   2.7447   3.6144   1.1190   3.6144   1.1190   3.6144   1.1190   19.012   2.7447   19.012   2.7447 -0.000000 0.000000 
1 1 1   15    0    6 o   30.509   2.0110   9.3083   1.2675   9.3083   1.2675   9.3083   1.2675   30.509   2.0110   30.509   2.0110 -0.000000 0.000000 
1 1 1   15    0    7 o   75.530   1.4351   57.048   2.1884   57.048   2.1884   57.048   2.1884   75.530   1.4351   75.530   1.4351 -0.000000 0.000000 
1 1 1   15    0    8 o   38.643   1.7662   14.933   1.3962   14.933   1.3962   14.933   1.3962   38.643   1.7662   38.643   1.7662 -0.000000 0.000000 
1 1 1   15    0    9 o   13.202   4.0915   1.7428   1.2477   1.7428   1.2477   1.7428   1.2477   13.202   4.0915   13.202   4.0915 -0.000000 0.000000 
1 1 1   15    0   10 o   67.682   1.3831   45.809   1.8914   45.809   1.8914   45.809   1.8914   67.682   1.3831   67.682   1.3831 -0.000000 0.000000 
1 1 1   15    0   11 o   10.341   4.6513   1.0695   1.1784   1.0695   1.1784   1.0695   1.1784   10.341   4.6513   10.341   4.6513 -0.000000 0.000000 
1 1 1   15    0   12 o   37.074   1.7866   13.745   1.3566   13.745   1.3566   13.745   1.3566   37.074   1.7866   37.074   1.7866 -0.000000 0.000000 
1 1 1   15    0   13 o   33.878   1.9049   11.477   1.3269   11.477   1.3269   11.477   1.3269   33.878   1.9049   33.878   1.9049 -0.000000 0.000000 
1 1 1   15    0   14 o   36.427   0.9923   13.269   0.7328   13.269   0.7328   13.269   0.7328   36.427   0.9923   36.427   0.9923 -0.000000 0.000000 
1 1 1   15    0   15 o   10.855   2.4211   1.1784   0.5842   1.1784   0.5842   1.1784   0.5842   10.855   2.4211   10.855   2.4211 -0.000000 0.000000 
1 1 1   15    0   16 o   38.010   1.2936   14.448   1.0001   14.448   1.0001   14.448   1.0001   38.010   1.2936   38.010   1.2936 -0.000000 0.000000 
1 1 1   15    0   17 o   81.374   1.1420   66.217   1.8716   66.217   1.8716   66.217   1.8716   81.374   1.1420   81.374   1.1420 -0.000000 0.000000 
1 1 1   15    0   18 o   46.077   1.0518   21.231   0.9803   21.231   0.9803   21.231   0.9803   46.077   1.0518   46.077   1.0518 -0.000000 0.000000 
1 1 1   15    0   19 o   4.5602   4.4509   0.2080   0.6040   0.2080   0.6040   0.2080   0.6040   4.5602   4.4509   4.5602   4.4509 -0.000000 0.000000 
1 1 1   15    0   20 o   13.753   2.3238   1.8914   0.6932   1.8914   0.6932   1.8914   0.6932   13.753   2.3238   13.753   2.3238 -0.000000 0.000000 
1 1 1   15    0   21 o   49.526   1.1366   24.528   1.1388   24.528   1.1388   24.528   1.1388   49.526   1.1366   49.526   1.1366 -0.000000 0.000000 
1 1 1   15    0   22 o   18.881   1.9927   3.5649   0.7922   3.5649   0.7922   3.5649   0.7922   18.881   1.9927   18.881   1.9927 -0.000000 0.000000 
1 1 1   15    0   23 o   35.644   1.3630   12.705   0.9902   12.705   0.9902   12.705   0.9902   35.644   1.3630   35.644   1.3630 -0.000000 0.000000 
1 1 1   15    0   24 f  102.041   1.4215  104.124   2.9212  104.124   2.9212  104.124   2.9212  102.041   1.4215  102.041   1.4215 -0.000000 0.000000 
1 1 1   15    0   25 o   88.099   1.4216   77.615   2.5251   77.615   2.5251   77.615   2.5251   88.099   1.4216   88.099   1.4216 -0.000000 0.000000 
1 1 1   15    0   26 o   40.225   1.3557   16.181   1.1091   16.181   1.1091   16.181   1.1091   40.225   1.3557   40.225   1.3557 -0.000000 0.000000 
1 1 1   15    0   27 o   41.557   1.3021   17.270   1.0992   17.270   1.0992   17.270   1.0992   41.557   1.3021   41.557   1.3021 -0.000000 0.000000 
1 1 1   15    0   28 o   38.321   1.5078   14.685   1.1784   14.685   1.1784   14.685   1.1784   38.321   1.5078   38.321   1.5078 -0.000000 0.000000 
1 1 1   15    0   29 o   51.774   1.3126   26.806   1.3764   26.806   1.3764   26.806   1.3764   51.774   1.3126   51.774   1.3126 -0.000000 0.000000 
1 1 1   15    0   30 o   56.476   1.3001   31.896   1.4854   31.896   1.4854   31.896   1.4854   56.476   1.3001   56.476   1.3001 -0.000000 0.000000 
1 1 1   15    0   31 o   27.451   2.3854   7.5357   1.3665   7.5357   1.3665   7.5357   1.3665   27.451   2.3854   27.451   2.3854 -0.000000 0.000000 
1 1 1   15    0   32 f   99.700   1.5718   99.400   3.1589   99.400   3.1589   99.400   3.1589   99.700   1.5718   99.700   1.5718 -0.000000 0.000000 
1 1 1   15    0   33 o   45.099   7.1225   20.340   6.9317   20.340   6.9317   20.340   6.9317   45.099   7.1225   45.099   7.1225 -0.000000 0.000000 
1 1 1   15    1    0 o   22.495   2.0019   5.0601   0.9407   5.0601   0.9407   5.0601   0.9407   22.495   2.0019   22.495   2.0019 -0.000000 0.000000 
1 1 1   15    1    1 o   34.052   1.3435   11.599   0.6605   11.546   1.4160   11.645   1.2378   33.980   2.0234   34.125   1.7678 -0.1453972 2.686902 
1 1 1   15    1    2 o   65.889   1.0565   43.428   0.9950   42.660   2.0201   44.175   1.9607   65.314   1.5286   66.464   1.4590 -1.149712 2.113075 
1 1 1   15    1    3 o   33.775   1.4230   11.415   0.6872   11.338   1.5448   11.477   1.2378   33.672   2.2206   33.878   1.7801 -0.2052345 2.846032 
1 1 1   15    1    4 o   51.664   1.1414   26.686   0.8456   26.855   1.7527   26.529   1.6339   51.822   1.6644   51.506   1.5624 0.3162575 2.282830 
1 1 1   15    1    5 o   0.7036   6.7614  -0.1075   0.5197  -0.2179   0.9704   0.0198   1.1190   0.0000   9.8511   1.4073   9.2641 -1.407296 13.52280 
1 1 1   15    1    6 o   55.662   1.1198   30.991   0.8935   30.539   1.8121   31.430   1.7626   55.262   1.6160   56.063   1.5506 -0.8005562 2.239554 
1 1 1   15    1    7 o   15.200   2.5986   2.3053   0.6247   2.4459   1.3170   2.1785   1.1883   15.639   3.7589   14.760   3.5890 0.8795128 5.197156 
1 1 1   15    1    8 o   35.118   1.3551   12.339   0.6900   12.150   1.4259   12.517   1.3368   34.857   1.9887   35.379   1.8414 -0.5216560 2.710264 
1 1 1   15    1    9 o   47.474   1.1991   22.537   0.8194   22.657   1.6537   22.419   1.6240   47.599   1.7065   47.349   1.6849 0.2503052 2.398182 
1 1 1   15    1   10 o   5.6517   3.2085   0.3325   0.3513   0.1881   0.6833   0.4852   0.7229   4.3376   4.9974   6.9658   4.0256 -2.628181 6.417079 
1 1 1   15    1   11 o   51.931   0.8661   26.956   0.6433   27.766   1.3170   26.182   1.2576   52.694   1.2352   51.168   1.2145 1.525471 1.732256 
1 1 1   15    1   12 o   48.409   0.9630   23.439   0.6684   22.805   1.3368   24.073   1.3368   47.755   1.3797   49.064   1.3439 -1.309155 1.926088 
1 1 1   15    1   13 o   43.851   1.1106   19.450   0.6779   17.705   1.5448   20.815   1.2081   42.078   1.7972   45.623   1.3053 -3.545395 2.221236 
1 1 1   15    1   14 o   29.128   1.0545   8.4681   0.4447   7.8625   0.8516   9.1300   0.9308   28.040   1.4795   30.216   1.5029 -2.175751 2.108961 
1 1 1   15    1   15 o   5.1813   3.5734   0.2740   0.3859   0.3367   0.7526   0.2080   0.7922   5.8024   4.6344   4.5602   5.4406 1.242270 7.146810 
1 1 1   15    1   16 o   42.170   0.9121   17.789   0.5520   18.092   1.0893   17.478   1.1190   42.534   1.2617   41.806   1.3175 0.7279396 1.824236 
1 1 1   15    1   17 o   30.391   0.7307   9.2366   0.3193   8.9320   0.6338   9.5459   0.6437   29.886   1.0421   30.896   1.0246 -1.010071 1.461463 
1 1 1   15    1   18 o   48.901   0.7874   23.887   0.5460   23.578   1.0100   24.251   1.1883   48.557   1.0292   49.245   1.1921 -0.6884956 1.574866 
1 1 1   15    1   19 o   79.506   0.8598   63.221   0.9706   63.019   2.0399   63.405   1.8518   79.384   1.2746   79.627   1.1544 -0.2428741 1.719650 
1 1 1   15    1   20 o   29.695   0.8720   8.8173   0.3738   8.9320   0.7526   8.7042   0.7427   29.886   1.2336   29.503   1.2329 0.3834934 1.744085 
1 1 1   15    1   21 o   17.520   1.3276   3.0678   0.3463   3.0004   0.6734   3.1391   0.7130   17.322   1.8454   17.717   1.9092 -0.3956547 2.655285 
1 1 1   15    1   22 o   8.0841   2.5648   0.6536   0.3589   0.6635   0.7130   0.6437   0.7229   8.1453   3.5868   8.0228   3.6671 0.1224928 5.129593 
1 1 1   15    1   23 o   15.951   1.5601   2.5422   0.3757   2.6142   0.7823   2.4756   0.7229   16.169   2.2611   15.734   2.1502 0.4345531 3.120251 
1 1 1   15    1   24 o   77.404   0.9084   59.914   1.0026   59.692   2.0003   60.137   2.0102   77.260   1.2838   77.548   1.2854 -0.2878418 1.816754 
1 1 1   15    1   25 o   73.836   0.8723   54.517   0.9184   54.374   1.8319   54.661   1.8418   73.739   1.2319   73.933   1.2353 -0.1944656 1.744568 
1 1 1   15    1   26 o   37.187   0.9979   13.829   0.5347   13.952   1.0695   13.705   1.0695   37.353   1.4051   37.020   1.4173 0.3328590 1.995775 
1 1 1   15    1   27 o   36.940   1.0867   13.560   0.5721   14.566   1.2873   12.754   1.0299   38.166   1.6508   35.713   1.4138 2.452847 2.173476 
1 1 1   15    1   28 f   53.063   0.9449   28.171   0.7109   28.331   1.3170   27.984   1.5448   53.227   1.2231   52.900   1.4405 0.3265762 1.889711 
1 1 1   15    1   29 o   41.782   1.0018   17.463   0.6011   17.270   1.2378   17.646   1.1685   41.557   1.4635   42.007   1.3685 -0.4503021 2.003676 
1 1 1   15    1   30 o   36.555   1.0880   13.354   0.5740   13.923   1.1784   12.814   1.1190   37.313   1.5470   35.796   1.5303 1.516998 2.175971 
1 1 1   15    1   31 o   35.879   1.1265   12.873   0.5842   13.012   1.1685   12.734   1.1685   36.072   1.5848   35.685   1.6013 0.3863945 2.252958 
1 1 1   15    1   32 o   31.989   1.2880   10.227   0.5987   10.922   1.2279   9.5657   1.1685   33.049   1.8082   30.928   1.8346 2.120478 2.575933 
1 1 1   15    1   33 o   78.117   3.9276   60.982   4.3996   61.365   10.021   60.682   7.8427   78.336   6.1545   77.899   4.8810 0.4373322 7.855103 
1 1 1   15    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2    1 o   65.383   2.0790   42.850   1.9524   41.174   4.1293   44.353   3.7035   64.167   3.1408   66.598   2.7248 -2.430824 4.157955 
1 1 1   15    2    2 o   23.542   3.1158   5.6268   1.1081   6.2781   2.0399   4.8522   2.4261   25.056   3.7848   22.028   4.9506 3.028526 6.231623 
1 1 1   15    2    3 o   35.393   4.6224   0.0000   0.0000  ?   ?    12.527   3.4856  ?   ?    35.393   4.6224      ?      ? 
1 1 1   15    2    4 o   17.605   4.1282   0.0000   0.0000  ?   ?    3.0995   1.6240  ?   ?    17.605   4.1282      ?      ? 
1 1 1   15    2    5 o   26.044   2.3167   6.7940   0.8902   6.8822   1.6042   6.6841   2.0003   26.234   2.8975   25.854   3.6156 0.3802223 4.633383 
1 1 1   15    2    6 o   21.802   6.2737   0.0000   0.0000  ?   ?    4.7532   3.1292  ?   ?    21.802   6.2737      ?      ? 
1 1 1   15    2    7 o   15.227   2.0221   2.5755   0.4162   3.3668   0.7130   1.4656   1.0001   18.349   1.8496   12.106   3.5965 6.242876 4.044261 
1 1 1   15    2    8 o   27.081   1.0886   7.3312   0.4279   8.0903   0.8813   6.6148   0.8318   28.443   1.5092   25.719   1.5692 2.724123 2.177179 
1 1 1   15    2    9 o   33.914   0.9468   11.503   0.4628   11.596   0.9110   11.408   0.9407   34.052   1.3124   33.775   1.3651 0.2773895 1.893598 
1 1 1   15    2   10 o   11.168   2.3593   1.2446   0.4265   1.1982   0.8021   1.2972   0.9110   10.946   3.1970   11.390   3.4706 -0.4433441 4.718643 
1 1 1   15    2   11 o   26.477   1.1178   7.0134   0.4305   7.1198   0.8417   6.9020   0.8813   26.683   1.5332   26.272   1.6269 0.4113960 2.235524 
1 1 1   15    2   12 o   38.357   0.9332   14.712   0.5149   15.071   1.0398   14.358   1.0199   38.822   1.3168   37.893   1.3228 0.9293823 1.866448 
1 1 1   15    2   13 o   29.724   1.0737   8.8298   0.4626   9.1399   0.9506   8.5359   0.9011   30.232   1.5333   29.216   1.5035 1.016085 2.147444 
1 1 1   15    2   14 o   44.039   0.9367   19.407   0.5917   20.250   1.1784   18.557   1.1883   45.000   1.2908   43.078   1.3578 1.922508 1.873459 
1 1 1   15    2   15 o   33.546   1.0471   11.257   0.5074   11.447   1.0001   11.061   1.0299   33.834   1.4471   33.258   1.5138 0.5756187 2.094205 
1 1 1   15    2   16 o   49.222   0.9210   24.258   0.6485   25.360   1.2774   23.122   1.3170   50.359   1.2527   48.085   1.3505 2.273312 1.842053 
1 1 1   15    2   17 o   13.217   2.2400   1.7505   0.4672   1.6735   0.9704   1.8220   0.9011   12.936   3.3238   13.498   3.0037 -0.5618982 4.479936 
1 1 1   15    2   18 o   34.705   1.1005   12.048   0.5520   12.348   1.0992   11.744   1.1091   35.140   1.5306   34.270   1.5816 0.8702583 2.201011 
1 1 1   15    2   19 o   45.497   0.9666   20.669   0.6296   19.983   1.1982   21.429   1.3269   44.702   1.3207   46.291   1.4117 -1.588848 1.933159 
1 1 1   15    2   20 o   15.684   1.8835   2.4612   0.4530   2.3766   0.9110   2.5449   0.9011   15.416   2.7156   15.953   2.6107 -0.5366478 3.766985 
1 1 1   15    2   21 o   28.772   0.8055   8.2789   0.3342   8.2091   0.6734   8.3477   0.6635   28.652   1.1519   28.892   1.1262 -0.2409172 1.610993 
1 1 1   15    2   22 f   41.698   0.7341   17.390   0.4382   17.062   0.8813   17.715   0.8714   41.306   1.0534   42.090   1.0228 -0.7836838 1.468211 
1 1 1   15    2   23 o   38.667   0.8544   14.972   0.4706   14.675   1.0100   15.230   0.8813   38.308   1.2964   39.026   1.1133 -0.7170639 1.708788 
1 1 1   15    2   24 o   27.297   1.0549   7.4512   0.4184   7.5060   0.8417   7.3971   0.8318   27.397   1.4953   27.198   1.4885 0.1995182 2.109846 
1 1 1   15    2   25 o   21.086   1.2286   4.4472   0.3810   4.4066   0.7823   4.4858   0.7427   20.992   1.7872   21.180   1.6862 -0.1878510 2.457106 
1 1 1   15    2   26 o   45.582   0.8565   20.767   0.5591   20.300   1.0893   21.260   1.1487   45.055   1.1930   46.109   1.2292 -1.053627 1.712971 
1 1 1   15    2   27 o   26.997   1.1637   7.2746   0.4569   7.6744   0.9605   6.9119   0.8714   27.703   1.6826   26.290   1.6081 1.412191 2.327436 
1 1 1   15    2   28 o   40.950   0.9800   16.775   0.5765   16.517   1.1784   17.022   1.1289   40.641   1.4248   41.258   1.3461 -0.6166344 1.960090 
1 1 1   15    2   29 o   60.370   0.9128   36.453   0.7867   36.738   1.5349   36.154   1.6141   60.612   1.2532   60.128   1.3276 0.4838867 1.825626 
1 1 1   15    2   30 o   2.7703   5.7495  -0.6613   0.5037  -1.4061   0.8912   0.3070   1.1586   0.0000   9.4404   5.5405   6.5655 -5.540528 11.49901 
1 1 1   15    2   31 o   29.754   1.3120   8.8327   0.5673   9.2687   1.2081   8.4468   1.0695   30.444   1.9233   29.063   1.7851 1.381163 2.624058 
1 1 1   15    2   32 o   34.843   1.1539   12.110   0.5787   12.635   1.2477   11.655   1.0794   35.546   1.7137   34.140   1.5458 1.406792 2.307894 
1 1 1   15    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3    2 o   30.704   4.7452   0.0000   0.0000  ?   ?    9.4271   3.1391  ?   ?    30.704   4.7452      ?      ? 
1 1 1   15    3    3 o   27.340   3.0748   7.4494   1.2539   7.2783   2.2082   7.6744   2.9014   26.978   3.8219   27.703   4.8178 -0.7243786 6.149618 
1 1 1   15    3    4 o   41.417   2.4439   17.052   1.4471   16.458   2.5053   17.864   3.4262   40.568   2.9784   42.266   3.8755 -1.697540 4.887816 
1 1 1   15    3    5 o   37.886   1.3165   14.536   0.6955   15.567   1.2279   13.190   1.6042   39.455   1.5266   36.318   2.1452 3.136463 2.632901 
1 1 1   15    3    6 o   24.170   1.7742   5.7923   0.6312   5.2582   1.1388   6.4564   1.4160   22.931   2.3615   25.409   2.6484 -2.478670 3.548354 
1 1 1   15    3    7 o   23.506   1.7309   5.5357   0.5952   5.6246   1.0794   5.4265   1.3269   23.716   2.1758   23.295   2.6925 0.4212799 3.461724 
1 1 1   15    3    8 o   41.817   1.2914   17.443   0.7749   16.864   1.4358   18.121   1.6834   41.066   1.7125   42.569   1.9334 -1.503685 2.582756 
1 1 1   15    3    9 o   28.740   1.5477   8.3337   0.6440   9.1597   1.2180   7.4070   1.3665   30.265   1.9494   27.216   2.4043 3.049234 3.095345 
1 1 1   15    3   10 o   85.596   0.9475   73.322   1.1431   73.912   2.1092   72.624   2.4954   85.972   1.2181   85.220   1.4517 0.7519684 1.895046 
1 1 1   15    3   11 o   48.837   0.9409   23.855   0.6585   23.221   1.3170   24.489   1.3170   48.188   1.3477   49.486   1.3133 -1.297688 1.881742 
1 1 1   15    3   12 o   46.451   0.8520   21.576   0.5668   21.686   1.1487   21.468   1.1190   46.569   1.2174   46.334   1.1922 0.2344971 1.703922 
1 1 1   15    3   13 o   36.347   0.9502   13.182   0.4961   13.903   1.0497   12.536   0.9407   37.287   1.3819   35.407   1.3044 1.879852 1.900337 
1 1 1   15    3   14 f   32.831   1.0636   10.779   0.5050   10.328   1.0001   11.239   1.0199   32.138   1.5201   33.525   1.4881 -1.387428 2.127263 
1 1 1   15    3   15 o   28.982   1.4099   8.2873   0.5794   9.1795   1.3962   7.6546   0.9902   30.298   2.2227   27.667   1.7352 2.630863 2.819762 
1 1 1   15    3   16 o   53.422   1.0088   28.427   0.7590   29.569   1.7230   27.529   1.3566   54.377   1.5619   52.468   1.2773 1.909214 2.017658 
1 1 1   15    3   17 o   77.272   1.0229   59.510   1.1154   57.493   2.0300   61.969   2.4756   75.824   1.3270   78.721   1.5570 -2.896179 2.045773 
1 1 1   15    3   18 o   21.237   1.5660   4.4965   0.4933   4.1986   0.9308   4.8324   1.0497   20.491   2.1577   21.983   2.2702 -1.492126 3.132064 
1 1 1   15    3   19 f   27.023   1.4122   7.3040   0.5594   7.4169   1.1091   7.1891   1.1289   27.234   1.9653   26.813   2.0284 0.4214058 2.824305 
1 1 1   15    3   20 o   37.618   1.0584   14.138   0.5737   13.655   1.1091   14.656   1.1883   36.953   1.4713   38.283   1.5218 -1.329342 2.116740 
1 1 1   15    3   21 o   30.178   1.2072   9.1037   0.5296   9.4568   1.0794   8.7636   1.0398   30.752   1.7075   29.603   1.7069 1.148479 2.414395 
1 1 1   15    3   22 o   34.714   1.2251   12.041   0.6159   11.348   1.1982   12.774   1.2675   33.687   1.7338   35.741   1.7313 -2.053852 2.450167 
1 1 1   15    3   23 o   55.699   1.1325   31.037   0.9016   30.757   1.8914   31.292   1.7230   55.459   1.6798   55.939   1.5195 -0.4800148 2.265018 
1 1 1   15    3   24 o   28.102   1.2681   7.8984   0.5197   7.9615   1.0199   7.8328   1.0596   28.216   1.7529   27.987   1.8329 0.2290459 2.536206 
1 1 1   15    3   25 o   29.249   1.0926   8.5192   0.4256   8.7042   1.1289   8.4071   0.6833   29.503   1.8549   28.995   1.1552 0.5078335 2.185184 
1 1 1   15    3   26 o   48.663   0.9272   23.592   0.6326   24.409   1.4557   22.964   1.1190   49.406   1.4518   47.920   1.1536 1.485470 1.854372 
1 1 1   15    3   27 o   72.519   0.9803   52.548   1.0059   53.136   2.1884   52.047   1.8617   72.895   1.4859   72.144   1.2789 0.7510223 1.960519 
1 1 1   15    3   28 o   79.900   0.9903   63.815   1.1205   64.197   2.4162   63.484   2.0894   80.123   1.4939   79.677   1.3006 0.4461670 1.980680 
1 1 1   15    3   29 o   40.099   1.0935   16.019   0.6252   16.775   1.3863   15.398   1.1388   40.957   1.6588   39.241   1.4251 1.716305 2.186955 
1 1 1   15    3   30 o   47.785   1.0084   22.813   0.6875   23.162   1.4755   22.508   1.2873   48.127   1.5092   47.443   1.3378 0.6838570 2.016824 
1 1 1   15    3   31 o   18.800   1.8599   3.5464   0.5181   3.4361   1.1685   3.6342   0.9308   18.537   2.9216   19.064   2.3023 -0.5267181 3.719722 
1 1 1   15    3   32 o   54.064   8.1053   26.885   5.6329   23.033   7.9714   36.164   19.201   47.993   7.6889   60.136   14.271 -12.14346 16.21057 
1 1 1   15    4    0 o   21.596   4.2190   4.6640   2.0003   4.6640   2.0003   4.6640   2.0003   21.596   4.2190   21.596   4.2190 -0.000000 0.000000 
1 1 1   15    4    1 o   36.538   3.0231   13.384   1.6381   12.923   3.5253   13.784   3.0598   35.948   4.6079   37.127   3.9144 -1.178936 6.046134 
1 1 1   15    4    2 f   34.794   1.3613   12.107   0.6882   12.556   1.3863   11.665   1.3665   35.435   1.9050   34.154   1.9451 1.280689 2.722595 
1 1 1   15    4    3 o   31.938   1.9040   10.271   0.8857   11.101   1.6735   9.3380   1.8815   33.318   2.4233   30.558   2.9373 2.759466 3.807930 
1 1 1   15    4    4 o   55.653   1.3161   30.906   1.0458   30.034   1.9409   31.925   2.2677   54.803   1.7430   56.503   1.9723 -1.699249 2.632110 
1 1 1   15    4    5 o   17.044   2.5729   2.8943   0.6792   2.7826   1.2378   3.0301   1.5052   16.681   3.3698   17.407   3.8890 -0.7262306 5.145845 
1 1 1   15    4    6 o   48.491   1.2175   23.578   0.8372   24.172   1.5349   22.865   1.8418   49.165   1.5369   47.817   1.8886 1.347797 2.434970 
1 1 1   15    4    7 o   25.202   2.8779   5.9297   0.9418   7.7041   3.0301   5.1294   1.3665   27.756   5.0069   22.648   2.8389 5.107929 5.755734 
1 1 1   15    4    8 o  102.773   1.9314  105.590   2.7201  105.817   6.5851  105.431   4.6343  102.867   3.1525  102.680   2.2324 0.1878815 3.862869 
1 1 1   15    4    9 o   24.042   2.4734   5.3865   0.8451   8.1992   2.3271   3.7827   1.3269   28.634   3.8100   19.449   3.1553 9.185017 4.946893 
1 1 1   15    4   10 o   6.8124   4.1802   0.4956   0.5551   0.6536   1.0199   0.3070   1.2180   8.0843   4.8521   5.5405   6.8084 2.543770 8.360493 
1 1 1   15    4   11 o   26.383   2.0620   7.0712   0.7911   7.9120   1.4557   6.0702   1.7329   28.128   2.4783   24.638   3.2963 3.490593 4.124046 
1 1 1   15    4   12 o   53.203   1.3008   28.328   0.9882   28.628   1.8518   27.984   2.1191   53.505   1.7033   52.900   1.9664 0.6049118 2.601547 
1 1 1   15    4   13 o   33.906   0.8377   11.500   0.4083   11.299   0.8318   11.695   0.8021   33.613   1.2153   34.198   1.1533 -0.5841179 1.675444 
1 1 1   15    4   14 o   60.852   0.8630   37.030   0.7501   37.015   1.4953   37.045   1.5052   60.840   1.2167   60.865   1.2242 -0.2441025E-01 1.725956 
1 1 1   15    4   15 o   28.177   1.1426   7.9460   0.4678   7.6744   0.9506   8.2091   0.9209   27.703   1.6657   28.652   1.5644 -0.9488735 2.285150 
1 1 1   15    4   16 o   38.185   0.9550   14.581   0.5248   14.646   1.0497   14.517   1.0497   38.270   1.3477   38.101   1.3534 0.1685600 1.909962 
1 1 1   15    4   17 o   20.720   1.4879   4.2874   0.4573   4.7036   0.9506   3.9015   0.8813   21.688   2.0908   19.752   2.1174 1.935547 2.975743 
1 1 1   15    4   18 o   36.310   1.0677   13.175   0.5591   14.121   1.1487   12.279   1.0893   37.578   1.4985   35.041   1.5212 2.536316 2.135354 
1 1 1   15    4   19 o   52.193   0.9115   27.245   0.6803   27.360   1.3269   27.123   1.3962   52.307   1.2534   52.079   1.3237 0.2276688 1.822925 
1 1 1   15    4   20 o   30.944   1.2273   9.5763   0.5520   9.4271   1.1091   9.7242   1.0992   30.704   1.7559   31.184   1.7152 -0.4800224 2.454623 
1 1 1   15    4   21 o   31.394   1.1469   9.8540   0.5222   9.5855   1.0299   10.130   1.0596   30.961   1.6207   31.828   1.6231 -0.8674088 2.293761 
1 1 1   15    4   22 o   29.877   1.3351   8.9286   0.5817   9.0508   1.1487   8.8032   1.1784   30.085   1.8521   29.670   1.9235 0.4142933 2.670182 
1 1 1   15    4   23 o   18.850   1.8756   3.5563   0.5347   3.7035   1.0596   3.4064   1.0794   19.244   2.5800   18.457   2.7232 0.7879696 3.751241 
1 1 1   15    4   24 o   66.186   1.2201   43.735   1.1510   42.630   2.1587   44.997   2.4657   65.292   1.6327   67.079   1.8134 -1.787910 2.440114 
1 1 1   15    4   25 o   48.833   1.0732   23.829   0.7514   23.320   1.4458   24.380   1.5646   48.291   1.4744   49.376   1.5597 -1.084869 2.146304 
1 1 1   15    4   26 o   11.562   2.7480   1.3363   0.5244   1.3566   1.0794   1.3170   1.0199   11.647   3.9602   11.476   3.8110 0.1712952 5.496091 
1 1 1   15    4   27 o   26.087   1.5220   6.8031   0.5839   6.2385   1.1388   7.3971   1.1982   24.977   2.1841   27.198   2.1201 -2.220585 3.043913 
1 1 1   15    4   28 o   47.758   0.8963   22.921   0.5439   22.409   1.5052   23.211   0.8516   47.338   1.5640   48.178   0.8759 -0.8397446 1.792510 
1 1 1   15    4   29 o   28.004   1.2766   7.8282   0.4977   7.9219   1.2180   7.7635   0.8417   28.146   2.0864   27.863   1.4716 0.2828808 2.553143 
1 1 1   15    4   30 o   54.102   0.9947   29.242   0.7664   29.707   1.6438   28.836   1.4358   54.504   1.4877   53.699   1.3207 0.8053474 1.989311 
1 1 1   15    4   31 o   40.981   20.086   0.0000   0.0000  ?   ?    16.794   20.498  ?   ?    40.981   20.086      ?      ? 
1 1 1   15    5    0 o   10.578   3.7390   1.1190   0.9308   1.1190   0.9308   1.1190   0.9308   10.578   3.7390   10.578   3.7390 -0.000000 0.000000 
1 1 1   15    5    1 o   26.942   5.5484   7.2585   3.2975   7.2585   3.2975  ?   ?    26.942   5.5484  ?   ?       ?      ? 
1 1 1   15    5    2 o   24.944   3.2794   6.2028   1.2504   6.4366   2.7727   6.0108   2.2776   25.370   4.9763   24.517   4.2726 0.8535309 6.558880 
1 1 1   15    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5    5 o   50.477   4.1457   0.0000   0.0000  ?   ?    25.479   4.3571  ?   ?    50.477   4.1457      ?      ? 
1 1 1   15    5    6 o   40.385   5.2060   0.0000   0.0000  ?   ?    16.309   4.4759  ?   ?    40.385   5.2060      ?      ? 
1 1 1   15    5    7 o   85.499   2.2540   73.000   2.7658   71.149   5.2285   75.080   5.8721   84.350   3.0443   86.649   3.3247 -2.299004 4.507941 
1 1 1   15    5    8 o   49.285   1.7643   24.309   1.1975   24.192   2.9410   24.390   2.0201   49.185   2.9040   49.386   2.0045 -0.2009163 3.528665 
1 1 1   15    5    9 o   36.182   2.0415   12.899   1.0703   15.270   2.4657   11.081   1.8914   39.076   3.0370   33.288   2.7290 5.788395 4.083002 
1 1 1   15    5   10 o   31.806   2.2608   10.195   1.0072   9.7242   2.4855   10.516   1.6933   31.184   3.7587   32.429   2.5134 -1.245342 4.521653 
1 1 1   15    5   11 o   34.461   1.7279   11.968   0.8619   13.140   1.6438   10.675   1.8121   36.250   2.2005   32.672   2.6646 3.577511 3.455745 
1 1 1   15    5   12 o   46.648   1.4615   21.774   0.9783   21.954   1.8319   21.567   2.0993   46.855   1.9158   46.441   2.2077 0.4139481 2.923042 
1 1 1   15    5   13 o   45.925   1.5145   21.117   0.9967   21.419   1.8518   20.765   2.1587   46.281   1.9591   45.569   2.3101 0.7115555 3.028952 
1 1 1   15    5   14 o   20.086   2.4681   4.0797   0.7377   4.3472   1.3071   3.7332   1.6933   20.850   2.9289   19.322   3.9734 1.528326 4.936203 
1 1 1   15    5   15 o   6.2753   3.0071   0.3906   0.3521   0.5446   0.7922   0.2674   0.6338   7.3799   4.1822   5.1707   4.3220 2.209186 6.014181 
1 1 1   15    5   16 o   37.026   0.9435   13.715   0.5022   13.487   1.0299   13.933   0.9803   36.725   1.3763   37.327   1.2909 -0.6017532 1.886964 
1 1 1   15    5   17 o   40.213   0.9512   16.167   0.5485   16.260   1.1487   16.081   1.0497   40.323   1.4000   40.102   1.2881 0.2216301 1.902410 
1 1 1   15    5   18 o   38.436   0.9976   14.765   0.5512   15.012   1.1487   14.537   1.0596   38.745   1.4550   38.127   1.3651 0.6183167 1.995121 
1 1 1   15    5   19 o   4.1925   6.6499   0.3370   0.6049   0.7031   0.9902  -0.2377   1.5547   8.3849   4.6278   0.0000   12.469 8.384932 13.29978 
1 1 1   15    5   20 o   15.478   2.0003   2.4086   0.4749   2.1686   0.9803   2.6340   0.9209   14.726   3.0191   16.230   2.6249 -1.503468 4.000597 
1 1 1   15    5   21 o   65.188   0.9911   42.500   0.9233   42.075   1.8617   42.917   1.8319   64.865   1.4195   65.511   1.3836 -0.6455994 1.982227 
1 1 1   15    5   22 o   46.246   1.0175   21.380   0.6756   20.627   1.3269   22.162   1.3764   45.417   1.4381   47.076   1.4399 -1.659451 2.035032 
1 1 1   15    5   23 o   66.369   0.9712   44.035   0.9203   43.472   1.7923   44.630   1.8914   65.933   1.3455   66.806   1.4009 -0.8728333 1.942364 
1 1 1   15    5   24 o   28.499   1.3173   8.1351   0.5466   8.4468   1.0596   7.8031   1.1289   29.063   1.7690   27.934   1.9524 1.129274 2.634610 
1 1 1   15    5   25 o   61.744   1.2427   38.097   1.0948   37.698   2.0597   38.550   2.3370   61.399   1.6550   62.089   1.8543 -0.6896286 2.485426 
1 1 1   15    5   26 o   16.656   1.9894   2.8736   0.4884   2.0597   1.0398   3.5946   0.9209   14.352   3.2536   18.959   2.2903 -4.607703 3.978896 
1 1 1   15    5   27 o   47.034   1.0193   22.118   0.6876   21.983   1.3368   22.261   1.4160   46.886   1.4046   47.181   1.4775 -0.2947540 2.038586 
1 1 1   15    5   28 o   20.573   1.6477   4.2525   0.5022   5.0997   1.0299   3.4460   0.9803   22.583   2.1754   18.563   2.4754 4.019096 3.295486 
1 1 1   15    5   29 o   70.649   1.1111   49.905   1.1190   49.730   2.1389   50.096   2.3469   70.519   1.5006   70.779   1.6389 -0.2593002 2.222115 
1 1 1   15    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6    2 o   39.742   2.4885   15.794   2.0399   15.794   2.0399  ?   ?    39.742   2.4885  ?   ?       ?      ? 
1 1 1   15    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6    4 o   49.155   4.4612   0.0000   0.0000  ?   ?    24.162   4.5848  ?   ?    49.155   4.4612      ?      ? 
1 1 1   15    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6    6 o   38.283   5.0589   0.0000   0.0000  ?   ?    14.656   4.1293  ?   ?    38.283   5.0589      ?      ? 
1 1 1   15    6    7 o   9.0037   6.1877   0.6651   0.8492   0.5050   1.1091   1.1883   3.6243   7.1065   5.5982   10.901   11.037 -3.794370 12.37532 
1 1 1   15    6    8 o   25.270   3.0190   6.6542   1.0733   5.2978   2.6538   7.5753   1.8022   23.017   5.1817   27.523   3.0995 -4.506414 6.037967 
1 1 1   15    6    9 o   48.191   1.9505   23.063   1.2912   24.043   3.2579   22.419   2.1389   49.034   3.2166   47.349   2.2072 1.684952 3.901072 
1 1 1   15    6   10 o   59.954   1.7010   35.522   1.4133   38.530   3.4658   33.450   2.3865   62.073   2.7317   57.836   2.0276 4.236492 3.401920 
1 1 1   15    6   11 o   49.705   1.9194   24.680   1.3369   24.875   3.1787   24.538   2.3073   49.875   3.0909   49.536   2.2766 0.3386765 3.838786 
1 1 1   15    6   12 o   23.788   2.8296   5.6652   1.0270   5.7731   1.9508   5.5453   2.1686   24.027   3.7646   23.549   4.2255 0.4787197 5.659219 
1 1 1   15    6   13 o   43.805   1.5840   19.096   0.9933   18.230   1.7923   20.171   2.2280   42.697   2.0497   44.912   2.4155 -2.215370 3.167935 
1 1 1   15    6   14 o   65.872   1.4641   43.455   1.3774   44.462   2.6142   42.333   2.9113   66.680   1.9323   65.064   2.2001 1.616035 2.928159 
1 1 1   15    6   15 o   20.989   3.0975   4.8046   0.8850   5.8721   1.4557   3.1490   2.2577   24.232   2.8374   17.745   5.5070 6.487148 6.195005 
1 1 1   15    6   16 o   54.426   0.8253   29.653   0.6332   29.945   1.1586   29.301   1.3962   54.722   1.0486   54.131   1.2747 0.5913086 1.650548 
1 1 1   15    6   17 o   32.710   0.9199   10.705   0.4321   10.586   0.9110   10.813   0.8219   32.536   1.3711   32.884   1.2268 -0.3481445 1.839870 
1 1 1   15    6   18 o   21.515   1.3467   4.6040   0.4259   5.1790   0.9209   4.1095   0.7922   22.757   1.9406   20.272   1.8679 2.485426 2.693493 
1 1 1   15    6   19 o   69.950   0.9542   48.916   0.9528   47.730   1.8716   50.146   1.9409   69.087   1.3415   70.814   1.3574 -1.727081 1.908424 
1 1 1   15    6   20 o   55.708   1.0464   31.060   0.8337   31.826   1.6240   30.252   1.7131   56.415   1.4214   55.002   1.5359 1.413151 2.092701 
1 1 1   15    6   21 o   35.982   1.0863   12.949   0.5643   12.863   1.1487   13.032   1.1091   35.865   1.5671   36.099   1.5048 -0.2339249 2.172620 
1 1 1   15    6   22 o   29.378   1.2221   8.6319   0.5222   9.1993   1.0596   8.0804   1.0299   30.330   1.6991   28.426   1.7572 1.904427 2.444283 
1 1 1   15    6   23 f   11.104   2.6014   1.2718   0.4557   1.9607   0.9803   0.6734   0.8516   14.002   3.1470   8.2059   4.1431 5.796540 5.202756 
1 1 1   15    6   24 o   50.842   0.9917   25.848   0.7228   26.152   1.4557   25.548   1.4358   51.139   1.4040   50.545   1.4009 0.5940399 1.983364 
1 1 1   15    6   25 o   41.455   1.1553   17.184   0.6906   17.379   1.3962   16.993   1.3665   41.688   1.6423   41.222   1.6255 0.4658012 2.310692 
1 1 1   15    6   26 o   12.966   4.0243   1.8257   0.8373   2.4459   1.5151   1.0596   1.8716   15.639   4.2628   10.293   6.8270 5.345874 8.048579 
1 1 1   15    6   27 o   35.116   1.2310   12.335   0.6263   12.031   1.2576   12.635   1.2477   34.686   1.7678   35.546   1.7137 -0.8600616 2.462090 
1 1 1   15    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    2 o   17.801   6.3085   3.1688   2.6439   3.1688   2.6439  ?   ?    17.801   6.3085  ?   ?       ?      ? 
1 1 1   15    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    5 o   5.0251   8.0216   0.3836   0.7015   1.0100   0.9902  -1.1388   2.4063   10.050   4.0930   0.0000   15.512 10.05010 16.04311 
1 1 1   15    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    7 o   38.027   2.7767   14.467   1.5693   14.814   3.0995   14.111   3.1787   38.489   3.8353   37.565   4.0163 0.9244423 5.553377 
1 1 1   15    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7   10 o   65.646   2.3913   43.071   2.2681   42.650   4.2976   43.541   4.8027   65.307   3.2114   65.986   3.5440 -0.6788101 4.782579 
1 1 1   15    7   11 o   16.261   6.3415   2.8119   1.7346   3.4163   2.9806   1.9706   4.1491   18.483   6.8089   14.038   10.700 4.445587 12.68293 
1 1 1   15    7   12 o   55.212   1.5304   30.185   1.1872   28.301   2.0597   32.747   2.8024   53.199   1.9019   57.225   2.3983 -4.026466 3.060865 
1 1 1   15    7   13 o   38.626   1.8777   14.873   1.0420   14.507   1.8617   15.339   2.3667   38.088   2.3701   39.165   2.9131 -1.076725 3.755481 
1 1 1   15    7   14 o   65.540   1.4714   42.699   1.3651   40.481   2.4459   45.502   3.0896   63.625   1.8939   67.455   2.2525 -3.830132 2.942901 
1 1 1   15    7   15 o   20.496   3.2264   4.3897   0.9772   5.2384   1.7230   3.2777   2.2577   22.887   3.4970   18.104   5.4231 4.783083 6.452821 
1 1 1   15    7   16 o   12.788   4.2665   1.6906   0.9203   2.0003   1.6636   1.3071   2.0597   14.143   4.9981   11.433   6.9160 2.710222 8.532996 
1 1 1   15    7   17 o   37.111   1.9369   13.675   1.0177   13.160   1.7428   14.398   2.4459   36.277   2.3274   37.945   3.0966 -1.667702 3.873749 
1 1 1   15    7   18 o   23.909   2.4978   6.0262   0.6256   6.3573   0.8516   5.1096   2.3568   25.214   1.6357   22.605   4.7202 2.609261 4.995605 
1 1 1   15    7   19 o   11.121   3.9134   1.1698   0.6192   1.0695   0.8714   1.4160   2.1389   10.341   3.5900   11.900   6.9548 -1.558295 7.826769 
1 1 1   15    7   20 o   18.041   3.3954   3.8421   0.6968   4.5749   1.0001   2.1587   2.2974   21.389   2.2225   14.693   6.4168 6.696445 6.790828 
1 1 1   15    7   21 o   44.539   1.4776   19.956   0.8395   20.250   1.3071   19.429   2.3469   45.000   1.4296   44.078   2.5863 0.9226723 2.955141 
1 1 1   15    7   22 o   64.428   1.2589   42.044   1.0793   43.986   1.7923   39.105   2.7133   66.322   1.3377   62.534   2.1331 3.788635 2.517834 
1 1 1   15    7   23 o   29.918   1.8568   8.7365   0.6835   8.3477   1.0001   9.5756   2.1587   28.892   1.6819   30.945   3.3109 -2.052073 3.713608 
1 1 1   15    7   24 o   19.838   2.5775   3.7010   0.6424   3.3272   0.9110   4.5947   2.1785   18.241   2.3463   21.435   4.5902 -3.194653 5.155085 
1 1 1   15    7   25 o   11.530   4.8157   1.8231   0.6835   2.3568   0.9803   0.5941   2.2577   15.352   2.9160   7.7081   9.1795 7.643706 9.631492 
1 1 1   15    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8    2 o   1.4927   6.7769  -0.2237   0.5794   0.0891   1.3962  -0.4456   0.9902   2.9853   9.2022   0.0000   9.9511 2.985325 13.55377 
1 1 1   15    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8    7 f   54.940   2.2583   30.072   1.7740   29.182   3.1688   31.202   4.0303   54.021   2.8574   55.859   3.4980 -1.838451 4.516695 
1 1 1   15    8    8 o   38.888   1.6579   15.186   0.9125   15.586   1.6141   14.665   2.0993   39.480   1.9939   38.296   2.6493 1.184086 3.315758 
1 1 1   15    8    9 o   15.384   7.4602   2.3667   2.8519   2.3667   2.8519  ?   ?    15.384   7.4602  ?   ?       ?      ? 
1 1 1   15    8   10 o   22.351   5.4362   5.4654   1.7950   6.8327   3.0103   3.4460   4.4462   26.139   5.2342   18.563   9.5296 7.575851 10.87243 
1 1 1   15    8   11 o   36.685   2.9856   13.152   1.5044   12.229   2.3766   14.745   4.0996   34.971   3.2472   38.399   5.0112 -3.428143 5.971294 
1 1 1   15    8   12 o   26.777   3.6278   7.0896   1.4835   8.0209   3.3965   6.3672   2.6340   28.321   5.4685   25.233   4.7687 3.087873 7.255693 
1 1 1   15    8   13 f   42.435   1.6474   18.008   1.0135   17.983   2.1092   18.032   1.9508   42.406   2.4180   42.464   2.2380 -0.5833817E-01 3.294722 
1 1 1   15    8   14 o   5.3357   8.3277   0.5073   1.0744  -0.1881   2.2577   1.1388   2.0498   0.0000   15.026   10.671   7.1852 -10.67135 16.65540 
1 1 1   15    8   15 o   15.765   3.8319   2.4892   0.9798   2.5152   1.7428   2.4558   2.2379   15.859   4.7756   15.671   5.9941 0.1884356 7.663876 
1 1 1   15    8   16 o   7.1239   8.0063   1.0613   0.9565   2.0300   1.6240  -0.3268   2.3271   14.248   4.8676   0.0000   15.255 14.24778 16.01250 
1 1 1   15    8   17 o   32.721   2.2788   10.520   1.0720   9.4766   1.8220   12.012   2.6043   30.784   2.8294   34.658   3.5730 -3.873692 4.557617 
1 1 1   15    8   18 o   25.965   2.1397   6.4484   0.5415   6.1890   0.7031   7.3179   2.3568   24.878   1.3751   27.052   4.0525 -2.173868 4.279452 
1 1 1   15    8   19 o   32.027   2.0127   10.516   0.6580   10.794   0.8912   9.7341   2.5152   32.854   1.3294   31.199   3.7995 1.654184 4.025375 
1 1 1   15    8   20 o   19.279   3.0493   4.0126   0.6665   4.3670   0.9308   3.1193   2.3469   20.897   2.1196   17.661   5.7183 3.235855 6.098542 
1 1 1   15    8   21 o   25.455   2.1697   6.4039   0.6881   6.2682   1.0100   6.6940   2.1587   25.036   1.9418   25.873   3.8808 -0.8363972 4.339474 
1 1 1   15    8   22 o   27.415   2.1145   7.4849   0.6893   7.4367   0.9902   7.5951   2.2677   27.270   1.7589   27.559   3.8458 -0.2889633 4.228926 
1 1 1   15    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    9    1 o   35.126   4.3159   0.0000   0.0000  ?   ?    12.338   3.2183  ?   ?    35.126   4.3159      ?      ? 
1 1 1   15    9    2 o   18.957   2.2767   3.6127   0.6572   3.8916   1.2576   3.3074   1.3764   19.727   2.9647   18.186   3.4559 1.540985 4.553327 
1 1 1   15    9    3 o   16.913   4.1095   2.0891   0.8497   1.1091   1.0992   5.4265   3.7431   10.531   4.3289   23.295   6.9865 -12.76365 8.218918 
1 1 1   15    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    9    5 o   11.690   8.2372   0.0000   0.0000  ?   ?    1.3665   2.6043  ?   ?    11.690   8.2372      ?      ? 
1 1 1   15    9    6 o   18.643   2.7457   0.0000   0.0000  ?   ?    3.4757   1.0992  ?   ?    18.643   2.7457      ?      ? 
1 1 1   15    9    7 o   15.933   2.2381   2.5717   0.5470   3.0796   1.0794   2.0498   1.1091   17.549   2.8447   14.317   3.4561 3.231811 4.476271 
1 1 1   15    9    8 o   24.597   1.6433   5.9802   0.5922   7.3674   1.3269   4.8621   1.0695   27.143   2.3432   22.050   2.3046 5.092810 3.286611 
1 1 1   15    9    9 f   35.886   1.5523   12.858   0.8101   12.368   1.5448   13.398   1.7032   35.168   2.1317   36.603   2.2570 -1.434898 3.104518 
1 1 1   15    9   10 o   12.370   3.9594   1.5017   0.8306   1.2972   1.4358   1.7824   1.9706   11.390   5.1424   13.351   6.0219 -1.961244 7.918849 
1 1 1   15    9   11 o   31.263   4.2278   0.0000   0.0000  ?   ?    9.7737   2.8222  ?   ?    31.263   4.2278      ?      ? 
1 1 1   15    9   12 f   17.884   9.7288   0.0000   0.0000  ?   ?    3.1985   4.4264  ?   ?    17.884   9.7288      ?      ? 
1 1 1   15    9   13 o   41.318   3.3207   16.900   1.9670   16.081   3.3173   18.092   4.8324   40.102   3.9423   42.534   5.3448 -2.432583 6.641411 
1 1 1   15    9   14 o   26.605   3.3632   6.8703   1.2965   8.1299   3.4163   6.0999   2.0894   28.513   5.4668   24.698   3.9190 3.814997 6.726375 
1 1 1   15    9   15 o   34.347   1.9814   11.721   0.9763   11.239   1.7032   12.368   2.2875   33.525   2.4506   35.168   3.1143 -1.643356 3.962867 
1 1 1   15    9   16 o   17.406   3.8173   3.1537   0.9941   3.5451   1.6438   2.5548   2.5152   18.828   3.9507   15.984   6.5329 2.844525 7.634620 
1 1 1   15    9   17 o   7.3719   6.8660   0.6906   1.0644   1.0596   1.8617   0.1980   2.4855   10.293   6.7981   4.4503   11.931 5.843221 13.73206 
1 1 1   15    9   18 o   43.042   2.1947   18.155   1.3421   16.032   2.2776   21.201   3.2678   40.040   2.7497   46.045   3.4214 -6.004627 4.389385 
1 1 1   15    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    0 o   13.896   3.9606   1.9310   1.2576   1.9310   1.2576   1.9310   1.2576   13.896   3.9606   13.896   3.9606 -0.000000 0.000000 
1 1 1   15   10    1 o   29.298   1.9955   8.6270   0.8614   9.6548   1.7032   7.5753   1.7428   31.072   2.6295   27.523   3.0023 3.548910 3.991005 
1 1 1   15   10    2 o   32.419   1.7431   10.479   0.8080   10.279   1.4160   10.744   1.8815   32.060   2.1372   32.778   2.7543 -0.7178001 3.486181 
1 1 1   15   10    3 o   47.043   1.3818   22.116   0.9368   21.726   1.8022   22.538   1.9508   46.611   1.8948   47.474   2.0119 -0.8630486 2.763695 
1 1 1   15   10    4 o   27.473   4.5282   7.6997   1.8081   6.9317   4.6442   8.1893   2.9608   26.328   7.6953   28.617   4.7748 -2.288841 9.056312 
1 1 1   15   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    9 o   33.395   2.5116   11.228   1.2291   11.913   2.2677   10.417   2.6836   34.515   3.1420   32.276   3.9193 2.238739 5.023241 
1 1 1   15   10   10 o   37.125   2.6959   13.732   1.4356   13.467   2.4657   14.101   3.4361   36.698   3.2183   37.551   4.3261 -0.8535500 5.391895 
1 1 1   15   10   11 f   25.500   5.4714   6.0846   2.1263   3.2876   3.3866   10.804   5.7137   18.132   7.7028   32.869   7.7727 -14.73698 10.94290 
1 1 1   15   10   12 o   34.406   4.2318   11.810   2.1657   11.655   3.7431   12.022   5.1393   34.140   5.1010   34.672   6.7536 -0.5324516 8.463528 
1 1 1   15   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0    0 o   19.398   4.2552   3.7629   1.8319   3.7629   1.8319   3.7629   1.8319   19.398   4.2552   19.398   4.2552 -0.000000 0.000000 
1 1 1   16    0    1 o   48.760   1.5296   23.776   1.5151   23.776   1.5151   23.776   1.5151   48.760   1.5296   48.760   1.5296 -0.000000 0.000000 
1 1 1   16    0    2 o   18.802   3.3154   3.5352   1.3566   3.5352   1.3566   3.5352   1.3566   18.802   3.3154   18.802   3.3154 -0.000000 0.000000 
1 1 1   16    0    3 o   17.857   3.4861   3.1886   1.3665   3.1886   1.3665   3.1886   1.3665   17.857   3.4861   17.857   3.4861 -0.000000 0.000000 
1 1 1   16    0    4 o   97.830   1.5665   95.707   3.0896   95.707   3.0896   95.707   3.0896   97.830   1.5665   97.830   1.5665 -0.000000 0.000000 
1 1 1   16    0    5 o   18.376   3.4712   3.3767   1.3962   3.3767   1.3962   3.3767   1.3962   18.376   3.4712   18.376   3.4712 -0.000000 0.000000 
1 1 1   16    0    6 o   51.994   1.6314   27.034   1.7230   27.034   1.7230   27.034   1.7230   51.994   1.6314   51.994   1.6314 -0.000000 0.000000 
1 1 1   16    0    7 o   48.740   1.6876   23.756   1.6735   23.756   1.6735   23.756   1.6735   48.740   1.6876   48.740   1.6876 -0.000000 0.000000 
1 1 1   16    0    8 o   9.3349   3.1734   0.8714   0.6932   0.8714   0.6932   0.8714   0.6932   9.3349   3.1734   9.3349   3.1734 -0.000000 0.000000 
1 1 1   16    0    9 o   43.078   1.8344   18.557   1.6141   18.557   1.6141   18.557   1.6141   43.078   1.8344   43.078   1.8344 -0.000000 0.000000 
1 1 1   16    0   10 o   58.339   1.6569   34.035   1.9607   34.035   1.9607   34.035   1.9607   58.339   1.6569   58.339   1.6569 -0.000000 0.000000 
1 1 1   16    0   11 f   97.805   1.6615   95.657   3.2777   95.657   3.2777   95.657   3.2777   97.805   1.6615   97.805   1.6615 -0.000000 0.000000 
1 1 1   16    0   12 o  125.833   1.7700  158.339   4.4858  158.339   4.4858  158.339   4.4858  125.833   1.7700  125.833   1.7700 -0.000000 0.000000 
1 1 1   16    0   13 o   18.050   3.5925   3.2579   1.4259   3.2579   1.4259   3.2579   1.4259   18.050   3.5925   18.050   3.5925 -0.000000 0.000000 
1 1 1   16    0   14 o   20.802   3.5118   4.3274   1.5844   4.3274   1.5844   4.3274   1.5844   20.802   3.5118   20.802   3.5118 -0.000000 0.000000 
1 1 1   16    0   15 o   12.106   5.2443   1.4656   1.5448   1.4656   1.5448   1.4656   1.5448   12.106   5.2443   12.106   5.2443 -0.000000 0.000000 
1 1 1   16    0   16 o   20.491   10.229   4.1986   5.2384   4.1986   5.2384   4.1986   5.2384   20.491   10.229   20.491   10.229 -0.000000 0.000000 
1 1 1   16    0   17 o   16.770   2.0058   2.8123   0.7130   2.8123   0.7130   2.8123   0.7130   16.770   2.0058   16.770   2.0058 -0.000000 0.000000 
1 1 1   16    0   18 o   21.180   1.7726   4.4858   0.7823   4.4858   0.7823   4.4858   0.7823   21.180   1.7726   21.180   1.7726 -0.000000 0.000000 
1 1 1   16    0   19 o   16.382   2.1553   2.6836   0.7526   2.6836   0.7526   2.6836   0.7526   16.382   2.1553   16.382   2.1553 -0.000000 0.000000 
1 1 1   16    0   20 o   9.5447   2.6428   0.9110   0.5743   0.9110   0.5743   0.9110   0.5743   9.5447   2.6428   9.5447   2.6428 -0.000000 0.000000 
1 1 1   16    0   21 o   49.646   1.2800   24.647   1.2873   24.647   1.2873   24.647   1.2873   49.646   1.2800   49.646   1.2800 -0.000000 0.000000 
1 1 1   16    0   22 o   48.872   6.4082   23.885   6.6742   23.885   6.6742   23.885   6.6742   48.872   6.4082   48.872   6.4082 -0.000000 0.000000 
1 1 1   16    1    0 o   3.3004   11.857   0.1089   2.1884   0.1089   2.1884   0.1089   2.1884   3.3004   11.857   3.3004   11.857 -0.000000 0.000000 
1 1 1   16    1    1 f   35.677   2.8324   12.859   1.4438   13.497   2.4954   11.982   3.4262   36.738   3.2522   34.615   4.6383 2.123337 5.664894 
1 1 1   16    1    2 o   18.283   4.5880   3.4144   1.3452   3.7926   2.3766   2.9212   3.0995   19.475   5.3632   17.092   7.4455 2.383108 9.176025 
1 1 1   16    1    3 f   34.626   2.7624   11.849   1.3119   11.417   2.0894   12.576   3.5253   33.790   2.9620   35.463   4.6637 -1.672981 5.524792 
1 1 1   16    1    4 o   6.2673   5.0907   0.4783   0.6530   0.8813   1.3467   0.0990   1.2675   9.3878   5.5388   3.1468   8.5431 6.241024 10.18146 
1 1 1   16    1    5 o   63.217   1.1510   39.962   1.0422   39.362   2.0696   40.570   2.0993   62.739   1.6282   63.695   1.6272 -0.9555130 2.301919 
1 1 1   16    1    6 o   18.973   2.5264   3.6261   0.7300   3.3470   1.5943   3.8619   1.3467   18.295   3.9342   19.652   3.1707 -1.356972 5.052833 
1 1 1   16    1    7 o   34.597   1.5273   11.974   0.7698   12.754   1.5547   11.210   1.5250   35.713   2.1140   33.481   2.2048 2.232533 3.054557 
1 1 1   16    1    8 o   30.398   1.7201   9.2556   0.7666   8.8825   1.5844   9.6053   1.4854   29.803   2.5490   30.992   2.3102 -1.189020 3.440170 
1 1 1   16    1    9 o   12.021   3.7744   1.4691   0.7726   1.2081   1.6339   1.7032   1.4656   10.991   5.8669   13.051   4.7503 -2.059393 7.548887 
1 1 1   16    1   10 o   53.712   1.3108   28.858   1.0125   28.034   2.0300   29.678   2.0201   52.947   1.8835   54.477   1.8236 -1.530197 2.621631 
1 1 1   16    1   11 o   90.994   1.3874   82.344   1.7632   86.428   4.0897   79.249   3.0995   92.967   2.1741   89.022   1.7241 3.944885 2.774793 
1 1 1   16    1   12 o   28.036   2.2078   7.7607   0.9003   8.6151   2.1389   7.1396   1.5547   29.351   3.4418   26.720   2.7660 2.631384 4.415552 
1 1 1   16    1   13 o   29.164   1.7798   8.4641   0.7562   8.9518   1.6933   8.0705   1.3665   29.920   2.7073   28.409   2.3111 1.510962 3.559601 
1 1 1   16    1   14 o   20.363   1.4748   4.1489   0.4454   3.7035   0.8714   4.6145   0.9110   19.244   2.1446   21.481   2.0250 -2.236956 2.949563 
1 1 1   16    1   15 o   19.682   1.4551   3.8768   0.4258   4.0897   0.8516   3.6639   0.8516   20.223   2.0060   19.141   2.1084 1.081701 2.910258 
1 1 1   16    1   16 o   55.163   0.9283   30.429   0.7327   30.638   1.4755   30.222   1.4557   55.352   1.3171   54.975   1.3084 0.3769722 1.856516 
1 1 1   16    1   17 o   41.397   1.1501   17.305   0.6671   18.428   1.1982   15.893   1.5052   42.928   1.3736   39.866   1.8451 3.061806 2.300223 
1 1 1   16    1   18 o   44.596   1.2349   19.921   0.7675   20.102   1.3368   19.676   1.8022   44.835   1.4668   44.358   1.9870 0.4773979 2.469751 
1 1 1   16    1   19 o   0.0000   8.4730  -1.0088   0.6359  -0.8318   0.9506  -1.3665   1.9211   0.0000   9.7500   0.0000   13.860 0.000000 16.94608 
1 1 1   16    1   20 o   20.669   1.8156   4.2110   0.5519   3.7728   0.9605   4.8027   1.2972   19.424   2.3325   21.915   2.7830 -2.491247 3.631182 
1 1 1   16    1   21 o   10.572   2.3299   1.0646   0.3842   1.4854   1.0001   0.8021   0.6239   12.188   3.5779   8.9560   2.9853 3.231563 4.659811 
1 1 1   16    1   22 o   75.863   5.5761   55.093   4.6543   52.126   6.3474   63.247   17.448   72.199   4.2696   79.528   10.302 -7.329254 11.15213 
1 1 1   16    2    0 o   3.5879   16.806   0.1287   4.0303   0.1287   4.0303   0.1287   4.0303   3.5879   16.806   3.5879   16.806 -0.000000 0.000000 
1 1 1   16    2    1 o   69.728   2.2963   48.619   2.3170   48.839   4.6739   48.403   4.5947   69.885   3.2676   69.572   3.2273 0.3124313 4.592682 
1 1 1   16    2    2 o   49.460   2.4345   24.444   1.7451   24.231   3.2183   24.697   3.8124   49.225   3.1671   49.696   3.6982 -0.4704895 4.868954 
1 1 1   16    2    3 o   12.381   5.7652   1.7080   1.2543   0.7229   2.5746   2.6439   2.4459   8.5022   9.6568   16.260   6.3005 -7.757994 11.53039 
1 1 1   16    2    4 o   24.463   3.3280   5.9723   1.2598   5.5949   2.4063   6.3871   2.6439   23.653   4.6328   25.273   4.7790 -1.619162 6.655973 
1 1 1   16    2    5 o   27.731   4.5092   7.0050   1.7736   10.724   5.3473   5.1592   2.6538   32.748   7.3414   22.714   5.2380 10.03421 9.018469 
1 1 1   16    2    6 o   26.799   4.7548   7.1203   2.0126   8.5161   4.4363   5.9612   3.6837   29.182   6.8071   24.416   6.6406 4.766636 9.509691 
1 1 1   16    2    7 o   38.558   3.0635   14.934   1.6160   15.141   2.6043   14.596   4.2580   38.911   3.2138   38.205   5.2165 0.7062492 6.127015 
1 1 1   16    2    8 o   12.718   4.8975   1.5960   1.1061   1.1982   1.9805   2.0993   2.5053   10.946   6.8826   14.489   6.9694 -3.542805 9.795048 
1 1 1   16    2    9 o   35.430   1.2379   12.576   0.6324   12.140   1.3269   12.972   1.2081   34.843   1.8548   36.017   1.6398 -1.173870 2.475706 
1 1 1   16    2   10 f   17.916   2.3685   3.2598   0.6434   2.7430   1.3764   3.7134   1.2081   16.562   3.7344   19.270   2.9143 -2.708286 4.736945 
1 1 1   16    2   11 o   29.089   1.1078   8.4562   0.4676   9.0508   0.9605   7.8922   0.9110   30.085   1.5561   28.093   1.5772 1.991455 2.215631 
1 1 1   16    2   12 o   23.652   1.3381   5.5949   0.4654   5.7236   0.9308   5.4661   0.9308   23.924   1.8721   23.380   1.9124 0.5442734 2.676252 
1 1 1   16    2   13 o   55.929   0.9251   31.283   0.7402   31.618   1.4755   30.945   1.4854   56.230   1.2970   55.628   1.3194 0.6019783 1.850178 
1 1 1   16    2   14 o   36.103   1.1348   13.044   0.5914   13.388   1.1586   12.685   1.2081   36.590   1.5504   35.616   1.6574 0.9737015 2.269517 
1 1 1   16    2   15 o   37.864   1.0702   14.342   0.5842   14.695   1.1586   13.982   1.1784   38.334   1.4825   37.393   1.5438 0.9415054 2.140362 
1 1 1   16    2   16 o   34.636   1.2184   11.997   0.5955   12.002   1.0497   11.992   1.3764   34.643   1.4832   34.629   1.9334 0.1429367E-01 2.436790 
1 1 1   16    2   17 o   61.123   0.9378   37.360   0.8194   37.797   1.6438   36.926   1.6339   61.480   1.3226   60.767   1.3298 0.7128334 1.875597 
1 1 1   16    2   18 o   44.701   1.1932   20.023   0.7451   20.270   1.3071   19.696   1.7329   45.022   1.4290   44.380   1.9112 0.6424217 2.386343 
1 1 1   16    2   19 o   19.274   2.0800   3.7533   0.5843   3.9412   1.0100   3.4955   1.3863   19.852   2.3990   18.696   3.3986 1.155960 4.159983 
1 1 1   16    2   20 f   28.079   1.4161   7.8901   0.5818   8.3873   1.1685   7.3971   1.1586   28.961   1.9516   27.198   2.0525 1.763294 2.832209 
1 1 1   16    2   21 o   6.6195   5.1705   0.0778   0.5388  -0.8021   0.8219   1.7527   1.5646   0.0000   9.0659   13.239   4.9744 -13.23905 10.34093 
1 1 1   16    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3    2 o   49.084   3.8908   0.0000   0.0000  ?   ?    24.093   3.9709  ?   ?    49.084   3.8908      ?      ? 
1 1 1   16    3    3 o   18.985   8.2121   0.0000   0.0000  ?   ?    3.6045   3.7926  ?   ?    18.985   8.2121      ?      ? 
1 1 1   16    3    4 o   40.434   4.2465   0.0000   0.0000  ?   ?    16.349   3.6144  ?   ?    40.434   4.2465      ?      ? 
1 1 1   16    3    5 o   47.561   3.2741   22.465   2.2559   23.845   5.2582   21.429   3.9511   48.831   5.1160   46.291   4.0872 2.540077 6.548179 
1 1 1   16    3    6 o   27.738   3.2146   7.7205   1.3591   8.5953   2.7133   6.8426   2.7232   29.318   4.3105   26.158   4.7702 3.159430 6.429230 
1 1 1   16    3    7 o   17.948   4.7321   3.2096   1.4204   2.9311   2.6736   3.5253   3.0301   17.120   6.5539   18.776   6.8278 -1.655176 9.464289 
1 1 1   16    3    8 o   42.935   1.2630   18.419   0.7815   20.171   1.6141   16.775   1.5151   44.912   1.7624   40.957   1.8096 3.955463 2.525985 
1 1 1   16    3    9 o   42.233   1.3552   17.853   0.8267   18.577   1.6339   17.111   1.6735   43.101   1.8555   41.366   1.9756 1.735065 2.710345 
1 1 1   16    3   10 o   12.752   3.0551   1.6213   0.6370   1.1982   1.1784   2.1191   1.3863   10.946   4.4700   14.557   4.1657 -3.610988 6.110103 
1 1 1   16    3   11 o   22.701   1.8215   5.1681   0.6082   5.2978   1.1091   5.0106   1.3467   23.017   2.2948   22.384   2.8294 0.6325130 3.643026 
1 1 1   16    3   12 o   21.654   1.9420   4.6530   0.6194   4.3967   1.0893   4.9908   1.4358   20.968   2.4538   22.340   3.0107 -1.371893 3.884047 
1 1 1   16    3   13 o   18.892   2.1453   3.7297   0.5426   4.1293   0.8615   3.0499   1.4656   20.321   2.0194   17.464   3.7856 2.856607 4.290576 
1 1 1   16    3   14 o   62.523   1.1342   39.259   0.9841   40.273   1.7329   37.926   2.2776   63.461   1.3510   61.584   1.8222 1.876816 2.268354 
1 1 1   16    3   15 o   14.772   2.9077   2.1929   0.6881   1.8220   1.3566   2.5746   1.3962   13.498   4.3305   16.046   3.8814 -2.547334 5.815378 
1 1 1   16    3   16 o   29.915   1.8558   8.9739   0.8167   9.6350   1.6042   8.2883   1.6636   31.040   2.4846   28.789   2.7572 2.250933 3.711542 
1 1 1   16    3   17 o   49.363   1.7020   24.168   0.9395   23.885   1.3269   24.855   3.2183   48.872   1.3392   49.855   3.1294 -0.9829521 3.403942 
1 1 1   16    3   18 f   28.940   2.4512   8.2430   0.7499   8.1002   1.0100   8.6547   2.9113   28.461   1.7223   29.419   4.5900 -0.9580822 4.902467 
1 1 1   16    3   19 o   40.215   1.3490   16.452   0.7408   17.666   1.2675   14.745   1.7824   42.031   1.4817   38.399   2.2548 3.632008 2.698031 
1 1 1   16    3   20 o   59.291   1.2782   35.448   1.0752   39.530   2.0696   31.034   2.2379   62.873   1.6249   55.708   1.9737 7.164917 2.556466 
1 1 1   16    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    4    1 o   49.686   3.6060   24.687   3.7134   24.687   3.7134  ?   ?    49.686   3.6060  ?   ?       ?      ? 
1 1 1   16    4    2 o   17.350   5.6790   3.0016   1.6497   2.9608   2.8024   3.0598   4.0105   17.207   6.7996   17.492   9.0977 -0.2853775 11.35792 
1 1 1   16    4    3 o   24.337   5.3426   6.1431   1.9700   5.0106   4.8720   6.9119   3.3074   22.384   9.0522   26.290   5.6772 -3.906044 10.68515 
1 1 1   16    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    4    5 o   22.639   1.9522   5.1571   0.6567   5.5652   1.2477   4.7036   1.3863   23.591   2.5109   21.688   2.9900 1.902691 3.904431 
1 1 1   16    4    6 o   27.669   1.7983   7.7437   0.7192   8.4269   1.3170   6.9218   1.5844   29.029   2.1861   26.309   2.8561 2.719925 3.596690 
1 1 1   16    4    7 o   0.0000   10.306  -1.0330   1.0503  -0.8912   1.9013  -1.2081   2.3469   0.0000   13.789   0.0000   15.319 0.000000 20.61100 
1 1 1   16    4    8 o   43.148   1.3519   18.752   0.8200   19.646   1.4656   17.616   1.8617   44.324   1.6235   41.972   2.1621 2.352360 2.703736 
1 1 1   16    4    9 o   21.092   2.1872   4.4686   0.6910   4.6640   1.2774   4.2382   1.5052   21.596   2.7787   20.587   3.3784 1.009411 4.374348 
1 1 1   16    4   10 o   31.293   1.4590   9.8878   0.6540   10.714   1.2081   8.9122   1.4259   32.733   1.7961   29.853   2.2997 2.879612 2.917969 
1 1 1   16    4   11 o   24.989   2.0303   6.3293   0.7465   7.3278   1.4358   5.2483   1.5547   27.070   2.5336   22.909   3.1734 4.160759 4.060676 
1 1 1   16    4   12 o   30.342   1.7716   9.2905   0.7770   10.031   1.4358   8.4170   1.6933   31.672   2.1910   29.012   2.7846 2.659826 3.543243 
1 1 1   16    4   13 f   37.809   1.2586   14.416   0.6760   15.477   1.2477   13.160   1.4755   39.341   1.5550   36.277   1.9796 3.064278 2.517298 
1 1 1   16    4   14 o   14.158   3.2131   2.1432   0.6982   2.7925   1.2675   1.3467   1.5547   16.711   3.4387   11.605   5.4287 5.105854 6.426112 
1 1 1   16    4   15 o   7.6850   4.5798   0.8840   0.5174   1.2972   0.8120   0.1584   1.4259   11.390   3.1336   3.9804   8.6068 7.409102 9.159499 
1 1 1   16    4   16 o   21.312   2.1971   4.7024   0.6313   5.1294   1.0100   3.9907   1.6834   22.648   2.1297   19.977   3.8437 2.671621 4.394251 
1 1 1   16    4   17 o   23.500   2.1933   5.8072   0.6889   6.5950   1.1190   4.5452   1.7923   25.681   2.0933   21.319   3.8550 4.361252 4.386666 
1 1 1   16    4   18 o   19.647   2.3381   4.0536   0.6420   4.7036   1.0794   3.0995   1.5844   21.688   2.3600   17.605   4.0369 4.082619 4.676136 
1 1 1   16    4   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    5    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    5    1 o   46.425   2.9482   21.348   1.9538   20.260   3.3371   22.884   4.7135   45.011   3.5657   47.838   4.6961 -2.826237 5.896415 
1 1 1   16    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    5    3 o   29.804   2.1222   8.9619   0.9283   10.804   1.8716   7.1495   1.8418   32.869   2.7334   26.739   3.2470 6.130098 4.244338 
1 1 1   16    5    4 o   34.076   1.5814   11.735   0.7758   13.240   1.4854   10.091   1.6240   36.386   1.9869   31.766   2.4609 4.620516 3.162847 
1 1 1   16    5    5 o   22.417   2.5889   5.1032   0.8723   5.9612   1.6735   4.1689   1.8220   24.416   3.2154   20.418   4.0585 3.997753 5.177863 
1 1 1   16    5    6 o   29.131   2.6031   0.0000   0.0000  ?   ?    8.4864   1.5844  ?   ?    29.131   2.6031      ?      ? 
1 1 1   16    5    7 o   12.775   4.7344   1.4586   0.9737   2.5449   2.9410   0.9209   1.4557   15.953   7.4693   9.5965   5.8197 6.356322 9.468822 
1 1 1   16    5    8 o   27.515   3.0622   7.7966   1.1607   6.7336   3.0301   8.4567   1.8815   25.949   5.2978   29.080   3.0726 -3.131077 6.124331 
1 1 1   16    5    9 o   23.575   2.6938   5.2202   0.8921   7.1198   2.5350   4.1887   1.3764   26.683   4.3892   20.466   3.1242 6.216652 5.387591 
1 1 1   16    5   10 o   19.471   2.9507   4.1836   0.8061   5.7038   1.4458   2.2677   1.8220   23.883   2.8560   15.059   5.1643 8.823878 5.901399 
1 1 1   16    5   11 o   61.142   1.3762   37.512   1.2002   39.451   2.2875   35.371   2.5251   62.810   1.7953   59.474   2.0863 3.336323 2.752377 
1 1 1   16    5   12 o   17.149   3.2100   3.0315   0.8563   3.9511   1.6834   2.0795   1.7428   19.877   3.8598   14.420   5.1303 5.456783 6.420094 
1 1 1   16    5   13 o   16.291   2.7749   2.6751   0.7067   2.8816   1.3170   2.4360   1.5250   16.975   3.5153   15.608   4.2945 1.367612 5.549755 
1 1 1   16    5   14 o   5.7165   8.7474   0.7928   0.9797   1.3071   1.5151  -0.1485   2.7727   11.433   5.3664   0.0000   16.651 11.43292 17.49474 
1 1 1   16    5   15 o   21.470   2.3574   4.6706   0.7541   5.1493   1.3863   4.0996   1.6537   22.692   2.8728   20.247   3.7386 2.444502 4.714882 
1 1 1   16    5   16 f   46.075   2.7372   21.153   1.7752   20.805   3.0004   21.657   4.3472   45.612   3.1783   46.537   4.4572 -0.9241600 5.474355 
1 1 1   16    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    3 o   22.362   3.6251   0.0000   0.0000  ?   ?    5.0007   1.7527  ?   ?    22.362   3.6251      ?      ? 
1 1 1   16    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    6 o   15.448   11.272   0.0000   0.0000  ?   ?    2.3865   4.7532  ?   ?    15.448   11.272      ?      ? 
1 1 1   16    6    7 o   26.978   3.0404   0.0000   0.0000  ?   ?    7.2783   1.7329  ?   ?    26.978   3.0404      ?      ? 
1 1 1   16    6    8 o   23.401   5.2192   5.4799   1.8965   5.4958   3.1688   5.4562   4.7234   23.443   5.9925   23.359   8.5470 0.8463287E-01 10.43848 
1 1 1   16    6    9 o   34.448   3.4145   11.815   1.7565   11.338   3.1688   12.408   3.9412   33.672   4.4158   35.225   5.2092 -1.552261 6.828926 
1 1 1   16    6   10 o   47.595   2.2716   22.456   1.4789   23.578   3.8124   21.746   2.4162   48.557   3.7787   46.632   2.5225 1.924534 4.543284 
1 1 1   16    6   11 o   23.610   3.4210   5.8115   1.1154   4.7829   2.9806   6.4267   1.7824   21.870   5.9933   25.351   3.3007 -3.481106 6.842054 
1 1 1   16    6   12 o   24.927   3.0134   5.9668   1.0719   7.3773   2.9212   5.1493   1.6933   27.161   4.9301   22.692   3.4663 4.469210 6.026725 
1 1 1   16    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7    2 o   16.382   2.9143   0.0000   0.0000  ?   ?    2.6836   1.0398  ?   ?    16.382   2.9143      ?      ? 
1 1 1   16    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7    4 o   18.376   5.5895   3.3767   2.3667   3.3767   2.3667  ?   ?    18.376   5.5895  ?   ?       ?      ? 
1 1 1   16    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7    6 o   17.912   11.825   0.0000   0.0000  ?   ?    3.2084   5.6345  ?   ?    17.912   11.825      ?      ? 
1 1 1   16    7    7 o   26.422   10.168   6.9812   6.4069   6.9812   6.4069  ?   ?    26.422   10.168  ?   ?       ?      ? 
#END OF REFLECTIONS
