data_r5a6isf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5a6i 
_cell.length_a      42.4840 
_cell.length_b      62.5470 
_cell.length_c      84.6840 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97951 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.862 
_diffrn_reflns.pdbx_d_res_low    50.312 
_diffrn_reflns.limit_h_max       22 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       33 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       45 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            9816 
_diffrn_reflns.pdbx_number_obs   9744 
# 
_entry.id   5a6i 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5a6i 
_symmetry.space_group_name_H-M   'I 2 2 2' 
_symmetry.Int_Tables_number      23 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'               
2 '-X,  -Y,  Z'             
3 'X,  -Y,  -Z'             
4 '-X,  Y,  -Z'             
5 'X+1/2,  Y+1/2,  Z+1/2'   
6 '-X+1/2,  -Y+1/2,  Z+1/2' 
7 'X+1/2,  -Y+1/2,  -Z+1/2' 
8 '-X+1/2,  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    8 f  675.828   9.9361  4572.29  134.237  4572.29  134.237  4572.29  134.237  675.828   9.9361  675.828   9.9361 -0.000000 0.000000 
1 1 1    0    0   10 o  945.023   13.838  8946.32  261.427  8946.32  261.427  8946.32  261.427  945.023   13.838  945.023   13.838 -0.000000 0.000000 
1 1 1    0    0   12 o  811.051   11.954  6593.24  193.816  6593.24  193.816  6593.24  193.816  811.051   11.954  811.051   11.954 -0.000000 0.000000 
1 1 1    0    0   16 o  1243.37   18.237 15513.18  453.281 15513.18  453.281 15513.18  453.281  1243.37   18.237  1243.37   18.237 -0.000000 0.000000 
1 1 1    0    0   18 o  431.675   6.7810  1865.33   58.511  1865.33   58.511  1865.33   58.511  431.675   6.7810  431.675   6.7810 -0.000000 0.000000 
1 1 1    0    0   20 o  781.748   11.643  6121.36  181.945  6121.36  181.945  6121.36  181.945  781.748   11.643  781.748   11.643 -0.000000 0.000000 
1 1 1    0    0   22 o  173.789   4.1027  302.605   14.242  302.605   14.242  302.605   14.242  173.789   4.1027  173.789   4.1027 0.000000 0.000000 
1 1 1    0    0   24 o  102.665   4.4920  106.033   9.1853  106.033   9.1853  106.033   9.1853  102.665   4.4920  102.665   4.4920 0.000000 0.000000 
1 1 1    0    0   26 o   89.055   5.2795   80.195   9.3347   80.195   9.3347   80.195   9.3347   89.055   5.2795   89.055   5.2795 -0.000000 0.000000 
1 1 1    0    0   28 o  157.176   4.4752  247.886   14.043  247.886   14.043  247.886   14.043  157.176   4.4752  157.176   4.4752 -0.000000 0.000000 
1 1 1    0    0   30 o  193.640   4.6009  376.193   17.796  376.193   17.796  376.193   17.796  193.640   4.6009  193.640   4.6009 -0.000000 0.000000 
1 1 1    0    0   32 o  199.632   4.7162  400.082   18.807  400.082   18.807  400.082   18.807  199.632   4.7162  199.632   4.7162 -0.000000 0.000000 
1 1 1    0    0   34 o   92.056   5.2407   85.973   9.5833   85.973   9.5833   85.973   9.5833   92.056   5.2407   92.056   5.2407 -0.000000 0.000000 
1 1 1    0    0   38 o   23.649   12.671   8.4686   8.1195   8.4686   8.1195   8.4686   8.1195   23.649   12.671   23.649   12.671 -0.000000 0.000000 
1 1 1    0    0   40 o   20.479   12.067   5.5183   8.2583   5.5183   8.2583   5.5183   8.2583   20.479   12.067   20.479   12.067 -0.000000 0.000000 
1 1 1    0    0   42 o   14.785   9.9468  -2.0774   8.0995  -2.0774   8.0995  -2.0774   8.0995   14.785   9.9468   14.785   9.9468 0.000000 0.000000 
1 1 1    0    0   44 o   60.251   8.3467   39.251   9.8458   39.251   9.8458   39.251   9.8458   60.251   8.3467   60.251   8.3467 -0.000000 0.000000 
1 1 1    0    1    1 o  560.709   8.1531  3149.29   91.388  3149.29   91.388  3149.29   91.388  560.709   8.1531  560.709   8.1531 0.000000 0.000000 
1 1 1    0    1    3 o  163.907   2.5575  268.875   8.3791  268.875   8.3791  268.875   8.3791  163.907   2.5575  163.907   2.5575 0.000000 0.000000 
1 1 1    0    1    5 o   45.628   1.4026   20.878   1.2772   20.878   1.2772   20.878   1.2772   45.628   1.4026   45.628   1.4026 0.000000 0.000000 
1 1 1    0    1    7 o  456.068   4.7914  2081.08   43.693  2081.08   43.693  2081.08   43.693  456.068   4.7914  456.068   4.7914 0.000000 0.000000 
1 1 1    0    1    9 o  1020.96   10.540 10437.71  215.175 10437.71  215.175 10437.71  215.175  1020.96   10.540  1020.96   10.540 0.000000 0.000000 
1 1 1    0    1   11 o  401.324   6.1360  1612.75   49.225  1612.75   49.225  1612.75   49.225  401.324   6.1360  401.324   6.1360 -0.000000 0.000000 
1 1 1    0    1   13 o  293.203   4.7812  860.918   28.020  860.918   28.020  860.918   28.020  293.203   4.7812  293.203   4.7812 0.000000 0.000000 
1 1 1    0    1   17 o  1041.97   15.335 10895.53  319.418 10895.53  319.418 10895.53  319.418  1041.97   15.335  1041.97   15.335 0.000000 0.000000 
1 1 1    0    1   19 o  304.534   3.6712  927.958   22.353  927.958   22.353  927.958   22.353  304.534   3.6712  304.534   3.6712 0.000000 0.000000 
1 1 1    0    1   21 o  227.801   3.1487  519.344   14.340  519.344   14.340  519.344   14.340  227.801   3.1487  227.801   3.1487 -0.000000 0.000000 
1 1 1    0    1   23 o  389.566   4.4941  1519.02   35.004  1519.02   35.004  1519.02   35.004  389.566   4.4941  389.566   4.4941 0.000000 0.000000 
1 1 1    0    1   25 o   10.267   7.1143  -3.1666   4.6963  -3.1666   4.6963  -3.1666   4.6963   10.267   7.1143   10.267   7.1143 -0.000000 0.000000 
1 1 1    0    1   27 o   95.023   3.4631   90.736   6.5624   90.736   6.5624   90.736   6.5624   95.023   3.4631   95.023   3.4631 -0.000000 0.000000 
1 1 1    0    1   29 o  193.698   3.1952  375.903   12.370  375.903   12.370  375.903   12.370  193.698   3.1952  193.698   3.1952 -0.000000 0.000000 
1 1 1    0    1   31 o  128.516   3.1877  165.787   8.1823  165.787   8.1823  165.787   8.1823  128.516   3.1877  128.516   3.1877 0.000000 0.000000 
1 1 1    0    1   33 o  173.564   3.2968  302.429   11.435  302.429   11.435  302.429   11.435  173.564   3.2968  173.564   3.2968 0.000000 0.000000 
1 1 1    0    1   35 f  107.213   4.9906  116.655   10.651  116.655   10.651  116.655   10.651  107.213   4.9906  107.213   4.9906 -0.000000 0.000000 
1 1 1    0    1   37 o   10.814   7.5074  -3.3893   5.2696  -3.3893   5.2696  -3.3893   5.2696   10.814   7.5074   10.814   7.5074 0.000000 0.000000 
1 1 1    0    1   39 o   54.063   6.1838   30.958   6.5366   30.958   6.5366   30.958   6.5366   54.063   6.1838   54.063   6.1838 -0.000000 0.000000 
1 1 1    0    1   41 o   40.094   8.5578   18.905   6.0259   18.905   6.0259   18.905   6.0259   40.094   8.5578   40.094   8.5578 0.000000 0.000000 
1 1 1    0    1   43 o   9.8081   7.0047  -6.1727   5.5939  -6.1727   5.5939  -6.1727   5.5939   9.8081   7.0047   9.8081   7.0047 0.000000 0.000000 
1 1 1    0    1   45 o   9.4488   6.7088  -3.8751   4.9231  -3.8751   4.9231  -3.8751   4.9231   9.4488   6.7088   9.4488   6.7088 0.000000 0.000000 
1 1 1    0    2    2 o   80.742   1.4180   65.255   2.2882   65.255   2.2882   65.255   2.2882   80.742   1.4180   80.742   1.4180 0.000000 0.000000 
1 1 1    0    2    4 o  402.019   4.1799  1617.04   33.600  1617.04   33.600  1617.04   33.600  402.019   4.1799  402.019   4.1799 -0.000000 0.000000 
1 1 1    0    2    6 o  832.141   8.5773  6931.41  142.717  6931.41  142.717  6931.41  142.717  832.141   8.5773  832.141   8.5773 0.000000 0.000000 
1 1 1    0    2    8 o  825.493   8.5305  6820.84  140.803  6820.84  140.803  6820.84  140.803  825.493   8.5305  825.493   8.5305 0.000000 0.000000 
1 1 1    0    2   10 o  120.995   2.7091  146.632   6.5484  146.632   6.5484  146.632   6.5484  120.995   2.7091  120.995   2.7091 0.000000 0.000000 
1 1 1    0    2   12 o  209.919   2.6208  440.943   10.999  440.943   10.999  440.943   10.999  209.919   2.6208  209.919   2.6208 0.000000 0.000000 
1 1 1    0    2   14 o  375.761   4.1557  1413.10   31.222  1413.10   31.222  1413.10   31.222  375.761   4.1557  375.761   4.1557 -0.000000 0.000000 
1 1 1    0    2   18 o  625.043   9.3843  3913.62  117.253  3913.62  117.253  3913.62  117.253  625.043   9.3843  625.043   9.3843 0.000000 0.000000 
1 1 1    0    2   20 o  328.283   5.4244  1079.08   35.593  1079.08   35.593  1079.08   35.593  328.283   5.4244  328.283   5.4244 -0.000000 0.000000 
1 1 1    0    2   22 o  422.853   6.6978  1791.77   56.612  1791.77   56.612  1791.77   56.612  422.853   6.6978  422.853   6.6978 0.000000 0.000000 
1 1 1    0    2   24 o  134.184   4.1025  180.640   10.987  180.640   10.987  180.640   10.987  134.184   4.1025  134.184   4.1025 0.000000 0.000000 
1 1 1    0    2   26 o  438.554   7.1039  1929.70   62.272  1929.70   62.272  1929.70   62.272  438.554   7.1039  438.554   7.1039 0.000000 0.000000 
1 1 1    0    2   28 o   31.255   8.9210   11.934   4.8276   11.934   4.8276   11.934   4.8276   31.255   8.9210   31.255   8.9210 0.000000 0.000000 
1 1 1    0    2   30 o  130.018   3.1549  169.589   8.1930  169.589   8.1930  169.589   8.1930  130.018   3.1549  130.018   3.1549 0.000000 0.000000 
1 1 1    0    2   32 o  199.682   3.3281  399.951   13.283  399.951   13.283  399.951   13.283  199.682   3.3281  199.682   3.3281 -0.000000 0.000000 
1 1 1    0    2   34 o  101.785   4.9384  105.212   10.003  105.212   10.003  105.212   10.003  101.785   4.9384  101.785   4.9384 -0.000000 0.000000 
1 1 1    0    2   36 o   35.545   8.9146   15.125   5.4752   15.125   5.4752   15.125   5.4752   35.545   8.9146   35.545   8.9146 -0.000000 0.000000 
1 1 1    0    2   38 o   33.421   10.691   14.589   6.2786   14.589   6.2786   14.589   6.2786   33.421   10.691   33.421   10.691 -0.000000 0.000000 
1 1 1    0    2   40 o   21.553   11.135   7.4814   6.1033   7.4814   6.1033   7.4814   6.1033   21.553   11.135   21.553   11.135 -0.000000 0.000000 
1 1 1    0    2   42 o   31.267   11.132   13.879   6.3303   13.879   6.3303   13.879   6.3303   31.267   11.132   31.267   11.132 -0.000000 0.000000 
1 1 1    0    2   44 o   34.117   13.824   19.547   9.1889   19.547   9.1889   19.547   9.1889   34.117   13.824   34.117   13.824 0.000000 0.000000 
1 1 1    0    3    1 o  639.180   6.5833  4089.04   84.138  4089.04   84.138  4089.04   84.138  639.180   6.5833  639.180   6.5833 -0.000000 0.000000 
1 1 1    0    3    3 o  636.032   6.5494  4048.59   83.293  4048.59   83.293  4048.59   83.293  636.032   6.5494  636.032   6.5494 0.000000 0.000000 
1 1 1    0    3    5 o  461.660   4.7942  2132.44   44.255  2132.44   44.255  2132.44   44.255  461.660   4.7942  461.660   4.7942 -0.000000 0.000000 
1 1 1    0    3    7 o  303.275   3.2611  920.157   19.775  920.157   19.775  920.157   19.775  303.275   3.2611  303.275   3.2611 -0.000000 0.000000 
1 1 1    0    3    9 o   32.599   2.6781   10.841   1.7231   10.841   1.7231   10.841   1.7231   32.599   2.6781   32.599   2.6781 -0.000000 0.000000 
1 1 1    0    3   11 f  428.653   6.4749  1840.32   55.481  1840.32   55.481  1840.32   55.481  428.653   6.4749  428.653   6.4749 -0.000000 0.000000 
1 1 1    0    3   13 o  435.119   4.6863  1895.09   40.772  1895.09   40.772  1895.09   40.772  435.119   4.6863  435.119   4.6863 -0.000000 0.000000 
1 1 1    0    3   15 o  381.608   5.9773  1458.32   45.595  1458.32   45.595  1458.32   45.595  381.608   5.9773  381.608   5.9773 0.000000 0.000000 
1 1 1    0    3   17 o  213.699   2.8307  456.958   12.093  456.958   12.093  456.958   12.093  213.699   2.8307  213.699   2.8307 0.000000 0.000000 
1 1 1    0    3   19 o  1109.36   11.509 12329.88  255.295 12329.88  255.295 12329.88  255.295  1109.36   11.509  1109.36   11.509 -0.000000 0.000000 
1 1 1    0    3   21 o   72.970   4.4376   53.860   6.4267   53.860   6.4267   53.860   6.4267   72.970   4.4376   72.970   4.4376 0.000000 0.000000 
1 1 1    0    3   23 o  220.503   4.3821  487.024   19.308  487.024   19.308  487.024   19.308  220.503   4.3821  220.503   4.3821 -0.000000 0.000000 
1 1 1    0    3   25 o  365.942   6.0549  1342.19   44.288  1342.19   44.288  1342.19   44.288  365.942   6.0549  365.942   6.0549 0.000000 0.000000 
1 1 1    0    3   27 o   40.302   10.189   19.153   7.0921   19.153   7.0921   19.153   7.0921   40.302   10.189   40.302   10.189 0.000000 0.000000 
1 1 1    0    3   29 o   83.360   3.6309   69.994   6.0286   69.994   6.0286   69.994   6.0286   83.360   3.6309   83.360   3.6309 -0.000000 0.000000 
1 1 1    0    3   31 o   98.221   3.4657   97.066   6.7896   97.066   6.7896   97.066   6.7896   98.221   3.4657   98.221   3.4657 0.000000 0.000000 
1 1 1    0    3   33 o   57.450   5.0236   33.986   5.6880   33.986   5.6880   33.986   5.6880   57.450   5.0236   57.450   5.0236 -0.000000 0.000000 
1 1 1    0    3   35 o   82.616   4.0609   69.151   6.6753   69.151   6.6753   69.151   6.6753   82.616   4.0609   82.616   4.0609 0.000000 0.000000 
1 1 1    0    3   37 o   66.193   7.5071   46.504   9.7186   46.504   9.7186   46.504   9.7186   66.193   7.5071   66.193   7.5071 0.000000 0.000000 
1 1 1    0    3   39 o   14.031   9.1523   0.2827   6.0529   0.2827   6.0529   0.2827   6.0529   14.031   9.1523   14.031   9.1523 0.000000 0.000000 
1 1 1    0    3   41 o   66.463   5.4774   46.173   7.1850   46.173   7.1850   46.173   7.1850   66.463   5.4774   66.463   5.4774 0.000000 0.000000 
1 1 1    0    3   43 o   12.582   8.8552  -6.1732   8.1186  -6.1732   8.1186  -6.1732   8.1186   12.582   8.8552   12.582   8.8552 -0.000000 0.000000 
1 1 1    0    3   45 o   33.871   9.5675   15.764   5.6063   15.764   5.6063   15.764   5.6063   33.871   9.5675   33.871   9.5675 -0.000000 0.000000 
1 1 1    0    4    2 o  549.962   5.6827  3026.53   62.491  3026.53   62.491  3026.53   62.491  549.962   5.6827  549.962   5.6827 -0.000000 0.000000 
1 1 1    0    4    4 o  1136.65   11.678 12939.55  265.409 12939.55  265.409 12939.55  265.409  1136.65   11.678  1136.65   11.678 -0.000000 0.000000 
1 1 1    0    4    6 f  513.234   5.3234  2635.57   54.630  2635.57   54.630  2635.57   54.630  513.234   5.3234  513.234   5.3234 -0.000000 0.000000 
1 1 1    0    4    8 o  637.997   6.6157  4073.60   84.396  4073.60   84.396  4073.60   84.396  637.997   6.6157  637.997   6.6157 0.000000 0.000000 
1 1 1    0    4   10 o  348.020   5.3002  1212.66   36.873  1212.66   36.873  1212.66   36.873  348.020   5.3002  348.020   5.3002 0.000000 0.000000 
1 1 1    0    4   12 o  216.461   2.6269  468.850   11.369  468.850   11.369  468.850   11.369  216.461   2.6269  216.461   2.6269 0.000000 0.000000 
1 1 1    0    4   14 o  248.751   2.9784  619.156   14.813  619.156   14.813  619.156   14.813  248.751   2.9784  248.751   2.9784 0.000000 0.000000 
1 1 1    0    4   16 o  458.605   7.0147  2105.98   64.306  2105.98   64.306  2105.98   64.306  458.605   7.0147  458.605   7.0147 -0.000000 0.000000 
1 1 1    0    4   18 o  156.905   2.5225  246.400   7.9112  246.400   7.9112  246.400   7.9112  156.905   2.5225  156.905   2.5225 -0.000000 0.000000 
1 1 1    0    4   20 o  557.566   5.9745  3112.09   66.606  3112.09   66.606  3112.09   66.606  557.566   5.9745  557.566   5.9745 -0.000000 0.000000 
1 1 1    0    4   22 f  302.832   3.6547  917.815   22.128  917.815   22.128  917.815   22.128  302.832   3.6547  302.832   3.6547 -0.000000 0.000000 
1 1 1    0    4   24 o  198.075   4.2418  393.093   16.787  393.093   16.787  393.093   16.787  198.075   4.2418  198.075   4.2418 -0.000000 0.000000 
1 1 1    0    4   26 o  266.195   4.9234  710.370   26.192  710.370   26.192  710.370   26.192  266.195   4.9234  266.195   4.9234 -0.000000 0.000000 
1 1 1    0    4   28 o   84.430   4.9125   72.179   8.2368   72.179   8.2368   72.179   8.2368   84.430   4.9125   84.430   4.9125 0.000000 0.000000 
1 1 1    0    4   30 o   65.136   5.7099   43.596   7.3296   43.596   7.3296   43.596   7.3296   65.136   5.7099   65.136   5.7099 -0.000000 0.000000 
1 1 1    0    4   32 o   85.570   3.7524   73.864   6.3953   73.864   6.3953   73.864   6.3953   85.570   3.7524   85.570   3.7524 0.000000 0.000000 
1 1 1    0    4   34 o  164.538   3.3372  272.055   10.972  272.055   10.972  272.055   10.972  164.538   3.3372  164.538   3.3372 0.000000 0.000000 
1 1 1    0    4   36 o   50.394   6.1901   26.947   6.0837   26.947   6.0837   26.947   6.0837   50.394   6.1901   50.394   6.1901 -0.000000 0.000000 
1 1 1    0    4   38 f  113.126   5.8007  130.988   13.051  130.988   13.051  130.988   13.051  113.126   5.8007  113.126   5.8007 -0.000000 0.000000 
1 1 1    0    4   40 o   94.593   4.2839   91.336   8.0688   91.336   8.0688   91.336   8.0688   94.593   4.2839   94.593   4.2839 -0.000000 0.000000 
1 1 1    0    4   42 o   29.332   13.877   15.171   9.1535   15.171   9.1535   15.171   9.1535   29.332   13.877   29.332   13.877 0.000000 0.000000 
1 1 1    0    4   44 o   7.6446   5.6730 -14.5992   5.8448 -14.5992   5.8448 -14.5992   5.8448   7.6446   5.6730   7.6446   5.6730 -0.000000 0.000000 
1 1 1    0    5    1 o  131.995   2.4478  174.417   6.4570  174.417   6.4570  174.417   6.4570  131.995   2.4478  131.995   2.4478 -0.000000 0.000000 
1 1 1    0    5    3 o  391.857   4.1008  1536.24   32.131  1536.24   32.131  1536.24   32.131  391.857   4.1008  391.857   4.1008 0.000000 0.000000 
1 1 1    0    5    5 o  479.281   4.9770  2298.34   47.696  2298.34   47.696  2298.34   47.696  479.281   4.9770  479.281   4.9770 -0.000000 0.000000 
1 1 1    0    5    7 o  136.312   1.7315  185.905   4.7188  185.905   4.7188  185.905   4.7188  136.312   1.7315  136.312   1.7315 0.000000 0.000000 
1 1 1    0    5    9 o  255.027   2.8319  650.724   14.440  650.724   14.440  650.724   14.440  255.027   2.8319  255.027   2.8319 -0.000000 0.000000 
1 1 1    0    5   11 o   72.804   1.9450   53.123   2.8276   53.123   2.8276   53.123   2.8276   72.804   1.9450   72.804   1.9450 -0.000000 0.000000 
1 1 1    0    5   13 o   29.575   3.9511   9.2105   2.2717   9.2105   2.2717   9.2105   2.2717   29.575   3.9511   29.575   3.9511 0.000000 0.000000 
1 1 1    0    5   15 o  111.807   2.2317  125.167   4.9859  125.167   4.9859  125.167   4.9859  111.807   2.2317  111.807   2.2317 -0.000000 0.000000 
1 1 1    0    5   17 o  218.765   2.8200  478.866   12.334  478.866   12.334  478.866   12.334  218.765   2.8200  218.765   2.8200 -0.000000 0.000000 
1 1 1    0    5   19 o  244.792   3.1007  599.612   15.175  599.612   15.175  599.612   15.175  244.792   3.1007  244.792   3.1007 -0.000000 0.000000 
1 1 1    0    5   21 f  211.195   2.9318  446.402   12.378  446.402   12.378  446.402   12.378  211.195   2.9318  211.195   2.9318 0.000000 0.000000 
1 1 1    0    5   23 o  218.838   4.3170  479.694   18.878  479.694   18.878  479.694   18.878  218.838   4.3170  218.838   4.3170 0.000000 0.000000 
1 1 1    0    5   25 o   51.082   4.8447   26.820   4.8670   26.820   4.8670   26.820   4.8670   51.082   4.8447   51.082   4.8447 0.000000 0.000000 
1 1 1    0    5   27 o  225.712   4.5968  511.118   20.732  511.118   20.732  511.118   20.732  225.712   4.5968  225.712   4.5968 0.000000 0.000000 
1 1 1    0    5   29 o   73.571   5.4409   55.251   7.9186   55.251   7.9186   55.251   7.9186   73.571   5.4409   73.571   5.4409 0.000000 0.000000 
1 1 1    0    5   31 o  160.532   4.2799  259.209   13.719  259.209   13.719  259.209   13.719  160.532   4.2799  160.532   4.2799 0.000000 0.000000 
1 1 1    0    5   33 o   84.584   5.1865   72.984   8.7057   72.984   8.7057   72.984   8.7057   84.584   5.1865   84.584   5.1865 -0.000000 0.000000 
1 1 1    0    5   35 o   12.678   8.3771  -0.4876   5.2770  -0.4876   5.2770  -0.4876   5.2770   12.678   8.3771   12.678   8.3771 0.000000 0.000000 
1 1 1    0    5   37 o   60.305   5.6137   37.835   6.6612   37.835   6.6612   37.835   6.6612   60.305   5.6137   60.305   5.6137 0.000000 0.000000 
1 1 1    0    5   39 o   48.552   7.0981   25.177   6.6339   25.177   6.6339   25.177   6.6339   48.552   7.0981   48.552   7.0981 0.000000 0.000000 
1 1 1    0    5   41 o   57.843   5.9974   35.441   6.8046   35.441   6.8046   35.441   6.8046   57.843   5.9974   57.843   5.9974 0.000000 0.000000 
1 1 1    0    5   43 o   12.891   8.6305  -0.4426   5.9589  -0.4426   5.9589  -0.4426   5.9589   12.891   8.6305   12.891   8.6305 -0.000000 0.000000 
1 1 1    0    6    2 f   72.676   1.5853   52.895   2.3018   52.895   2.3018   52.895   2.3018   72.676   1.5853   72.676   1.5853 0.000000 0.000000 
1 1 1    0    6    4 o  921.840   9.4902  8507.71  174.928  8507.71  174.928  8507.71  174.928  921.840   9.4902  921.840   9.4902 0.000000 0.000000 
1 1 1    0    6    6 o  611.688   6.3305  3744.62   77.428  3744.62   77.428  3744.62   77.428  611.688   6.3305  611.688   6.3305 -0.000000 0.000000 
1 1 1    0    6    8 o  388.819   5.7921  1513.76   45.019  1513.76   45.019  1513.76   45.019  388.819   5.7921  388.819   5.7921 0.000000 0.000000 
1 1 1    0    6   10 o  132.258   1.9160  175.050   5.0658  175.050   5.0658  175.050   5.0658  132.258   1.9160  132.258   1.9160 -0.000000 0.000000 
1 1 1    0    6   12 o  173.087   2.2633  299.781   7.8321  299.781   7.8321  299.781   7.8321  173.087   2.2633  173.087   2.2633 -0.000000 0.000000 
1 1 1    0    6   14 o  163.799   2.2933  268.482   7.5094  268.482   7.5094  268.482   7.5094  163.799   2.2933  163.799   2.2933 -0.000000 0.000000 
1 1 1    0    6   16 o  557.128   8.3640  3108.64   93.149  3108.64   93.149  3108.64   93.149  557.128   8.3640  557.128   8.3640 -0.000000 0.000000 
1 1 1    0    6   18 o   20.209   8.1958   5.6973   3.2289   5.6973   3.2289   5.6973   3.2289   20.209   8.1958   20.209   8.1958 -0.000000 0.000000 
1 1 1    0    6   20 o  139.164   2.5843  193.900   7.1874  193.900   7.1874  193.900   7.1874  139.164   2.5843  139.164   2.5843 -0.000000 0.000000 
1 1 1    0    6   22 o  378.788   4.3087  1436.03   32.633  1436.03   32.633  1436.03   32.633  378.788   4.3087  378.788   4.3087 -0.000000 0.000000 
1 1 1    0    6   24 o   12.554   8.0260   0.5442   4.3586   0.5442   4.3586   0.5442   4.3586   12.554   8.0260   12.554   8.0260 -0.000000 0.000000 
1 1 1    0    6   26 o  326.284   3.9441  1066.46   25.730  1066.46   25.730  1066.46   25.730  326.284   3.9441  326.284   3.9441 -0.000000 0.000000 
1 1 1    0    6   28 o   38.914   9.4318   17.675   6.3565   17.675   6.3565   17.675   6.3565   38.914   9.4318   38.914   9.4318 0.000000 0.000000 
1 1 1    0    6   30 o  103.126   4.4762  107.360   9.1948  107.360   9.1948  107.360   9.1948  103.126   4.4762  103.126   4.4762 0.000000 0.000000 
1 1 1    0    6   32 o   87.277   5.0268   77.423   8.7136   77.423   8.7136   77.423   8.7136   87.277   5.0268   87.277   5.0268 -0.000000 0.000000 
1 1 1    0    6   34 o  136.746   4.5519  188.904   12.419  188.904   12.419  188.904   12.419  136.746   4.5519  136.746   4.5519 -0.000000 0.000000 
1 1 1    0    6   36 o   39.726   8.3355   18.066   5.8324   18.066   5.8324   18.066   5.8324   39.726   8.3355   39.726   8.3355 0.000000 0.000000 
1 1 1    0    6   38 o   15.222   9.6526   1.5593   6.1920   1.5593   6.1920   1.5593   6.1920   15.222   9.6526   15.222   9.6526 -0.000000 0.000000 
1 1 1    0    6   40 o   67.346   7.6959   49.420   10.134   49.420   10.134   49.420   10.134   67.346   7.6959   67.346   7.6959 0.000000 0.000000 
1 1 1    0    6   42 o   19.726   10.591   6.4950   5.6822   6.4950   5.6822   6.4950   5.6822   19.726   10.591   19.726   10.591 0.000000 0.000000 
1 1 1    0    6   44 f   17.782   9.9683   6.0297   5.2684   6.0297   5.2684   6.0297   5.2684   17.782   9.9683   17.782   9.9683 -0.000000 0.000000 
1 1 1    0    7    1 o   64.644   2.7823   42.023   3.5828   42.023   3.5828   42.023   3.5828   64.644   2.7823   64.644   2.7823 -0.000000 0.000000 
1 1 1    0    7    3 o   45.290   3.1311   20.807   2.8087   20.807   2.8087   20.807   2.8087   45.290   3.1311   45.290   3.1311 -0.000000 0.000000 
1 1 1    0    7    5 o   32.124   3.5363   10.692   2.2240   10.692   2.2240   10.692   2.2240   32.124   3.5363   32.124   3.5363 -0.000000 0.000000 
1 1 1    0    7    7 o   42.491   2.8254   18.297   2.3794   18.297   2.3794   18.297   2.3794   42.491   2.8254   42.491   2.8254 -0.000000 0.000000 
1 1 1    0    7    9 o  164.449   2.0666  270.594   6.7947  270.594   6.7947  270.594   6.7947  164.449   2.0666  164.449   2.0666 -0.000000 0.000000 
1 1 1    0    7   11 o  333.287   3.6181  1111.55   24.111  1111.55   24.111  1111.55   24.111  333.287   3.6181  333.287   3.6181 -0.000000 0.000000 
1 1 1    0    7   13 o  453.894   4.8264  2061.69   43.802  2061.69   43.802  2061.69   43.802  453.894   4.8264  453.894   4.8264 -0.000000 0.000000 
1 1 1    0    7   15 o  146.934   3.2823  216.249   9.6348  216.249   9.6348  216.249   9.6348  146.934   3.2823  146.934   3.2823 -0.000000 0.000000 
1 1 1    0    7   17 o  210.652   2.7378  444.009   11.530  444.009   11.530  444.009   11.530  210.652   2.7378  210.652   2.7378 0.000000 0.000000 
1 1 1    0    7   19 o   52.138   3.7136   27.604   3.8329   27.604   3.8329   27.604   3.8329   52.138   3.7136   52.138   3.7136 0.000000 0.000000 
1 1 1    0    7   21 o  394.042   4.4134  1554.06   34.772  1554.06   34.772  1554.06   34.772  394.042   4.4134  394.042   4.4134 -0.000000 0.000000 
1 1 1    0    7   23 o   75.219   4.7583   57.298   7.0994   57.298   7.0994   57.298   7.0994   75.219   4.7583   75.219   4.7583 -0.000000 0.000000 
1 1 1    0    7   25 o   26.500   9.0936   9.1563   4.3244   9.1563   4.3244   9.1563   4.3244   26.500   9.0936   26.500   9.0936 0.000000 0.000000 
1 1 1    0    7   27 o  126.775   2.9718  161.129   7.5258  161.129   7.5258  161.129   7.5258  126.775   2.9718  126.775   2.9718 0.000000 0.000000 
1 1 1    0    7   29 o  111.886   3.1086  125.654   6.9444  125.654   6.9444  125.654   6.9444  111.886   3.1086  111.886   3.1086 -0.000000 0.000000 
1 1 1    0    7   31 f   87.429   3.4619   76.990   6.0328   76.990   6.0328   76.990   6.0328   87.429   3.4619   87.429   3.4619 0.000000 0.000000 
1 1 1    0    7   33 o   61.775   6.1411   39.750   7.4508   39.750   7.4508   39.750   7.4508   61.775   6.1411   61.775   6.1411 -0.000000 0.000000 
1 1 1    0    7   35 o   22.536   12.227   7.9081   7.6377   7.9081   7.6377   7.9081   7.6377   22.536   12.227   22.536   12.227 0.000000 0.000000 
1 1 1    0    7   37 o   22.042   12.717   7.1435   8.8692   7.1435   8.8692   7.1435   8.8692   22.042   12.717   22.042   12.717 -0.000000 0.000000 
1 1 1    0    7   39 o   58.818   8.8485   37.938   9.9318   37.938   9.9318   37.938   9.9318   58.818   8.8485   58.818   8.8485 -0.000000 0.000000 
1 1 1    0    7   41 o   77.519   4.9028   62.204   7.5387   62.204   7.5387   62.204   7.5387   77.519   4.9028   77.519   4.9028 0.000000 0.000000 
1 1 1    0    7   43 o   24.971   11.097   10.332   5.8201   10.332   5.8201   10.332   5.8201   24.971   11.097   24.971   11.097 -0.000000 0.000000 
1 1 1    0    8    2 o  479.834   7.1419  2305.84   68.504  2305.84   68.504  2305.84   68.504  479.834   7.1419  479.834   7.1419 0.000000 0.000000 
1 1 1    0    8    4 o  212.960   2.4631  453.754   10.488  453.754   10.488  453.754   10.488  212.960   2.4631  212.960   2.4631 -0.000000 0.000000 
1 1 1    0    8    6 o  180.256   2.1753  325.104   7.8396  325.104   7.8396  325.104   7.8396  180.256   2.1753  180.256   2.1753 -0.000000 0.000000 
1 1 1    0    8   10 o  146.929   1.9888  216.019   5.8417  216.019   5.8417  216.019   5.8417  146.929   1.9888  146.929   1.9888 -0.000000 0.000000 
1 1 1    0    8   12 o  176.500   2.2625  311.701   7.9835  311.701   7.9835  311.701   7.9835  176.500   2.2625  176.500   2.2625 -0.000000 0.000000 
1 1 1    0    8   14 o  694.721   10.273  4835.62  142.673  4835.62  142.673  4835.62  142.673  694.721   10.273  694.721   10.273 0.000000 0.000000 
1 1 1    0    8   16 f  175.217   2.4554  307.210   8.6009  307.210   8.6009  307.210   8.6009  175.217   2.4554  175.217   2.4554 -0.000000 0.000000 
1 1 1    0    8   18 o  243.182   3.0128  591.763   14.648  591.763   14.648  591.763   14.648  243.182   3.0128  243.182   3.0128 -0.000000 0.000000 
1 1 1    0    8   20 o  524.815   5.6363  2757.65   59.145  2757.65   59.145  2757.65   59.145  524.815   5.6363  524.815   5.6363 -0.000000 0.000000 
1 1 1    0    8   22 o  592.517   6.3323  3516.19   75.021  3516.19   75.021  3516.19   75.021  592.517   6.3323  592.517   6.3323 -0.000000 0.000000 
1 1 1    0    8   24 o   84.279   3.3177   71.402   5.5735   71.402   5.5735   71.402   5.5735   84.279   3.3177   84.279   3.3177 -0.000000 0.000000 
1 1 1    0    8   26 o  198.883   3.0680  396.202   12.197  396.202   12.197  396.202   12.197  198.883   3.0680  198.883   3.0680 0.000000 0.000000 
1 1 1    0    8   28 o   58.388   6.4713   35.537   7.3956   35.537   7.3956   35.537   7.3956   58.388   6.4713   58.388   6.4713 -0.000000 0.000000 
1 1 1    0    8   30 o   16.848   9.1834   4.1237   4.3249   4.1237   4.3249   4.1237   4.3249   16.848   9.1834   16.848   9.1834 -0.000000 0.000000 
1 1 1    0    8   32 o   68.117   4.0355   47.144   5.4577   47.144   5.4577   47.144   5.4577   68.117   4.0355   68.117   4.0355 -0.000000 0.000000 
1 1 1    0    8   34 o   39.785   10.604   19.385   7.2736   19.385   7.2736   19.385   7.2736   39.785   10.604   39.785   10.604 0.000000 0.000000 
1 1 1    0    8   36 o   97.088   5.6065   96.592   10.811   96.592   10.811   96.592   10.811   97.088   5.6065   97.088   5.6065 -0.000000 0.000000 
1 1 1    0    8   40 o   24.057   13.043   9.7751   8.6863   9.7751   8.6863   9.7751   8.6863   24.057   13.043   24.057   13.043 -0.000000 0.000000 
1 1 1    0    8   42 o   57.144   6.0742   35.161   6.8031   35.161   6.8031   35.161   6.8031   57.144   6.0742   57.144   6.0742 -0.000000 0.000000 
1 1 1    0    8   44 o   11.912   7.9477   0.0829   4.9510   0.0829   4.9510   0.0829   4.9510   11.912   7.9477   11.912   7.9477 0.000000 0.000000 
1 1 1    0    9    1 o   55.325   3.5994   31.005   3.9482   31.005   3.9482   31.005   3.9482   55.325   3.5994   55.325   3.5994 -0.000000 0.000000 
1 1 1    0    9    3 o  114.814   1.9396  131.950   4.4510  131.950   4.4510  131.950   4.4510  114.814   1.9396  114.814   1.9396 -0.000000 0.000000 
1 1 1    0    9    5 o   62.236   2.0436   38.862   2.5377   38.862   2.5377   38.862   2.5377   62.236   2.0436   62.236   2.0436 0.000000 0.000000 
1 1 1    0    9    7 o   15.278   7.4125   3.4518   2.6281   3.4518   2.6281   3.4518   2.6281   15.278   7.4125   15.278   7.4125 -0.000000 0.000000 
1 1 1    0    9   11 o  169.440   2.1985  287.264   7.4474  287.264   7.4474  287.264   7.4474  169.440   2.1985  169.440   2.1985 -0.000000 0.000000 
1 1 1    0    9   13 o  283.855   4.5871  806.570   26.026  806.570   26.026  806.570   26.026  283.855   4.5871  283.855   4.5871 -0.000000 0.000000 
1 1 1    0    9   15 o  280.232   3.2150  785.700   18.013  785.700   18.013  785.700   18.013  280.232   3.2150  280.232   3.2150 -0.000000 0.000000 
1 1 1    0    9   17 o  338.972   3.7939  1149.81   25.714  1149.81   25.714  1149.81   25.714  338.972   3.7939  338.972   3.7939 -0.000000 0.000000 
1 1 1    0    9   19 o  205.148   2.8183  421.191   11.558  421.191   11.558  421.191   11.558  205.148   2.8183  205.148   2.8183 0.000000 0.000000 
1 1 1    0    9   21 o  318.803   3.7471  1017.17   23.884  1017.17   23.884  1017.17   23.884  318.803   3.7471  318.803   3.7471 -0.000000 0.000000 
1 1 1    0    9   23 o  149.382   3.7230  223.714   11.108  223.714   11.108  223.714   11.108  149.382   3.7230  149.382   3.7230 -0.000000 0.000000 
1 1 1    0    9   25 o  148.487   2.9066  220.914   8.6244  220.914   8.6244  220.914   8.6244  148.487   2.9066  148.487   2.9066 0.000000 0.000000 
1 1 1    0    9   27 o   23.028   9.6377   7.5595   4.4249   7.5595   4.4249   7.5595   4.4249   23.028   9.6377   23.028   9.6377 0.000000 0.000000 
1 1 1    0    9   29 o   9.6992   6.7326  -2.8644   4.2358  -2.8644   4.2358  -2.8644   4.2358   9.6992   6.7326   9.6992   6.7326 -0.000000 0.000000 
1 1 1    0    9   31 o   69.974   3.9340   49.643   5.4691   49.643   5.4691   49.643   5.4691   69.974   3.9340   69.974   3.9340 0.000000 0.000000 
1 1 1    0    9   33 o   55.980   5.1994   32.433   5.7275   32.433   5.7275   32.433   5.7275   55.980   5.1994   55.980   5.1994 -0.000000 0.000000 
1 1 1    0    9   35 o   38.343   12.043   19.150   8.0842   19.150   8.0842   19.150   8.0842   38.343   12.043   38.343   12.043 0.000000 0.000000 
1 1 1    0    9   39 o   18.227   11.671   2.9532   9.2484   2.9532   9.2484   2.9532   9.2484   18.227   11.671   18.227   11.671 -0.000000 0.000000 
1 1 1    0    9   41 o   45.137   12.102   26.743   9.4204   26.743   9.4204   26.743   9.4204   45.137   12.102   45.137   12.102 -0.000000 0.000000 
1 1 1    0    9   43 o   16.358   9.6552   4.7833   5.3025   4.7833   5.3025   4.7833   5.3025   16.358   9.6552   16.358   9.6552 -0.000000 0.000000 
1 1 1    0   10    0 o  134.925   3.1378  182.368   8.4572  182.368   8.4572  182.368   8.4572  134.925   3.1378  134.925   3.1378 0.000000 0.000000 
1 1 1    0   10    2 o  495.765   7.4061  2463.18   73.397  2463.18   73.397  2463.18   73.397  495.765   7.4061  495.765   7.4061 0.000000 0.000000 
1 1 1    0   10    4 o   33.033   5.0551   11.452   3.1704   11.452   3.1704   11.452   3.1704   33.033   5.0551   33.033   5.0551 -0.000000 0.000000 
1 1 1    0   10    6 o  205.954   3.4887  424.652   14.361  424.652   14.361  424.652   14.361  205.954   3.4887  205.954   3.4887 -0.000000 0.000000 
1 1 1    0   10    8 o  449.959   6.7296  2027.67   60.531  2027.67   60.531  2027.67   60.531  449.959   6.7296  449.959   6.7296 -0.000000 0.000000 
1 1 1    0   10   10 o  186.911   3.2900  349.729   12.290  349.729   12.290  349.729   12.290  186.911   3.2900  186.911   3.2900 0.000000 0.000000 
1 1 1    0   10   12 o   94.734   3.0218   90.030   5.7126   90.030   5.7126   90.030   5.7126   94.734   3.0218   94.734   3.0218 0.000000 0.000000 
1 1 1    0   10   14 o  298.421   3.3616  891.011   20.058  891.011   20.058  891.011   20.058  298.421   3.3616  298.421   3.3616 -0.000000 0.000000 
1 1 1    0   10   16 o   39.974   3.8696   16.429   3.0403   16.429   3.0403   16.429   3.0403   39.974   3.8696   39.974   3.8696 -0.000000 0.000000 
1 1 1    0   10   18 o  222.901   2.8671  497.212   12.777  497.212   12.777  497.212   12.777  222.901   2.8671  222.901   2.8671 -0.000000 0.000000 
1 1 1    0   10   20 o  198.267   2.8090  393.419   11.134  393.419   11.134  393.419   11.134  198.267   2.8090  198.267   2.8090 -0.000000 0.000000 
1 1 1    0   10   22 o  221.260   3.1077  490.068   13.746  490.068   13.746  490.068   13.746  221.260   3.1077  221.260   3.1077 -0.000000 0.000000 
1 1 1    0   10   24 o  202.154   3.0085  409.266   12.157  409.266   12.157  409.266   12.157  202.154   3.0085  202.154   3.0085 0.000000 0.000000 
1 1 1    0   10   26 o   92.686   3.2238   86.328   5.9602   86.328   5.9602   86.328   5.9602   92.686   3.2238   92.686   3.2238 -0.000000 0.000000 
1 1 1    0   10   28 o   37.911   10.670   17.632   6.9960   17.632   6.9960   17.632   6.9960   37.911   10.670   37.911   10.670 0.000000 0.000000 
1 1 1    0   10   30 o   11.745   7.6959  -0.2183   4.3365  -0.2183   4.3365  -0.2183   4.3365   11.745   7.6959   11.745   7.6959 0.000000 0.000000 
1 1 1    0   10   32 o   22.762   10.161   7.6836   4.8789   7.6836   4.8789   7.6836   4.8789   22.762   10.161   22.762   10.161 -0.000000 0.000000 
1 1 1    0   10   34 o   20.865   10.534   6.7545   5.3903   6.7545   5.3903   6.7545   5.3903   20.865   10.534   20.865   10.534 -0.000000 0.000000 
1 1 1    0   10   38 o   41.419   12.828   23.135   9.2792   23.135   9.2792   23.135   9.2792   41.419   12.828   41.419   12.828 -0.000000 0.000000 
1 1 1    0   10   42 o   14.382   9.8701  -1.9524   8.6683  -1.9524   8.6683  -1.9524   8.6683   14.382   9.8701   14.382   9.8701 0.000000 0.000000 
1 1 1    0   11    1 o  204.992   3.7334  420.765   15.295  420.765   15.295  420.765   15.295  204.992   3.7334  204.992   3.7334 -0.000000 0.000000 
1 1 1    0   11    3 o  190.810   3.4470  364.531   13.145  364.531   13.145  364.531   13.145  190.810   3.4470  190.810   3.4470 -0.000000 0.000000 
1 1 1    0   11    5 o  494.193   7.4093  2446.39   73.196  2446.39   73.196  2446.39   73.196  494.193   7.4093  494.193   7.4093 -0.000000 0.000000 
1 1 1    0   11    7 o  257.941   2.9555  665.682   15.243  665.682   15.243  665.682   15.243  257.941   2.9555  257.941   2.9555 -0.000000 0.000000 
1 1 1    0   11    9 o  435.644   4.6269  1898.99   40.303  1898.99   40.303  1898.99   40.303  435.644   4.6269  435.644   4.6269 -0.000000 0.000000 
1 1 1    0   11   11 o  389.783   4.1875  1520.15   32.636  1520.15   32.636  1520.15   32.636  389.783   4.1875  389.783   4.1875 -0.000000 0.000000 
1 1 1    0   11   13 o  521.200   5.4988  2718.48   57.305  2718.48   57.305  2718.48   57.305  521.200   5.4988  521.200   5.4988 0.000000 0.000000 
1 1 1    0   11   15 o   14.531   7.8077   3.0434   3.0902   3.0434   3.0902   3.0434   3.0902   14.531   7.8077   14.531   7.8077 0.000000 0.000000 
1 1 1    0   11   17 o  102.274   2.4807  104.803   5.0676  104.803   5.0676  104.803   5.0676  102.274   2.4807  102.274   2.4807 0.000000 0.000000 
1 1 1    0   11   19 o   82.099   2.9194   67.673   4.7803   67.673   4.7803   67.673   4.7803   82.099   2.9194   82.099   2.9194 0.000000 0.000000 
1 1 1    0   11   21 o   57.600   3.8323   33.638   4.3750   33.638   4.3750   33.638   4.3750   57.600   3.8323   57.600   3.8323 -0.000000 0.000000 
1 1 1    0   11   23 o   42.315   5.4797   18.837   4.5131   18.837   4.5131   18.837   4.5131   42.315   5.4797   42.315   5.4797 -0.000000 0.000000 
1 1 1    0   11   25 o   67.175   3.8591   45.643   5.1490   45.643   5.1490   45.643   5.1490   67.175   3.8591   67.175   3.8591 -0.000000 0.000000 
1 1 1    0   11   27 o   23.057   9.7311   7.6174   4.5032   7.6174   4.5032   7.6174   4.5032   23.057   9.7311   23.057   9.7311 0.000000 0.000000 
1 1 1    0   11   29 o  164.865   3.0201  272.636   9.9509  272.636   9.9509  272.636   9.9509  164.865   3.0201  164.865   3.0201 -0.000000 0.000000 
1 1 1    0   11   31 o   93.499   3.5666   88.169   6.6484   88.169   6.6484   88.169   6.6484   93.499   3.5666   93.499   3.5666 0.000000 0.000000 
1 1 1    0   11   33 o   46.931   6.0135   23.439   5.4954   23.439   5.4954   23.439   5.4954   46.931   6.0135   46.931   6.0135 0.000000 0.000000 
1 1 1    0   11   37 o   91.527   4.1946   85.240   7.6438   85.240   7.6438   85.240   7.6438   91.527   4.1946   91.527   4.1946 0.000000 0.000000 
1 1 1    0   11   39 o   17.560   9.9662   4.6771   5.3463   4.6771   5.3463   4.6771   5.3463   17.560   9.9662   17.560   9.9662 -0.000000 0.000000 
1 1 1    0   11   41 o   25.036   13.514   12.369   9.2926   12.369   9.2926   12.369   9.2926   25.036   13.514   25.036   13.514 0.000000 0.000000 
1 1 1    0   12    0 f   44.872   5.9136   21.173   5.1614   21.173   5.1614   21.173   5.1614   44.872   5.9136   44.872   5.9136 0.000000 0.000000 
1 1 1    0   12    2 o  133.299   3.2261  178.026   8.5896  178.026   8.5896  178.026   8.5896  133.299   3.2261  133.299   3.2261 0.000000 0.000000 
1 1 1    0   12    8 o  269.929   3.0888  728.986   16.670  728.986   16.670  728.986   16.670  269.929   3.0888  269.929   3.0888 0.000000 0.000000 
1 1 1    0   12   10 f  240.838   2.8413  580.327   13.682  580.327   13.682  580.327   13.682  240.838   2.8413  240.838   2.8413 0.000000 0.000000 
1 1 1    0   12   12 o  363.996   3.9720  1325.73   28.908  1325.73   28.908  1325.73   28.908  363.996   3.9720  363.996   3.9720 0.000000 0.000000 
1 1 1    0   12   14 o  471.760   5.0335  2227.75   47.480  2227.75   47.480  2227.75   47.480  471.760   5.0335  471.760   5.0335 -0.000000 0.000000 
1 1 1    0   12   16 o  616.783   6.4924  3809.80   80.068  3809.80   80.068  3809.80   80.068  616.783   6.4924  616.783   6.4924 -0.000000 0.000000 
1 1 1    0   12   18 o  300.351   3.5110  902.789   21.084  902.789   21.084  902.789   21.084  300.351   3.5110  300.351   3.5110 0.000000 0.000000 
1 1 1    0   12   20 o  205.106   2.8338  421.080   11.620  421.080   11.620  421.080   11.620  205.106   2.8338  205.106   2.8338 -0.000000 0.000000 
1 1 1    0   12   22 o   36.406   8.3235   15.214   5.2715   15.214   5.2715   15.214   5.2715   36.406   8.3235   36.406   8.3235 0.000000 0.000000 
1 1 1    0   12   24 o  116.237   2.7880  135.454   6.4731  135.454   6.4731  135.454   6.4731  116.237   2.7880  116.237   2.7880 0.000000 0.000000 
1 1 1    0   12   26 o  162.070   2.8813  263.262   9.3330  263.262   9.3330  263.262   9.3330  162.070   2.8813  162.070   2.8813 0.000000 0.000000 
1 1 1    0   12   28 o   46.905   8.9064   24.438   7.5026   24.438   7.5026   24.438   7.5026   46.905   8.9064   46.905   8.9064 0.000000 0.000000 
1 1 1    0   12   30 o   40.988   6.0255   17.680   4.7461   17.680   4.7461   17.680   4.7461   40.988   6.0255   40.988   6.0255 0.000000 0.000000 
1 1 1    0   12   32 o   15.444   9.4077   2.5835   5.3449   2.5835   5.3449   2.5835   5.3449   15.444   9.4077   15.444   9.4077 -0.000000 0.000000 
1 1 1    0   12   36 o   62.167   5.6935   40.353   6.9675   40.353   6.9675   40.353   6.9675   62.167   5.6935   62.167   5.6935 -0.000000 0.000000 
1 1 1    0   12   38 o   39.560   8.1077   18.128   5.6730   18.128   5.6730   18.128   5.6730   39.560   8.1077   39.560   8.1077 0.000000 0.000000 
1 1 1    0   12   40 f   27.676   12.204   12.254   7.0390   12.254   7.0390   12.254   7.0390   27.676   12.204   27.676   12.204 0.000000 0.000000 
1 1 1    0   12   42 f   18.842   11.499   7.5436   8.0183   7.5436   8.0183   7.5436   8.0183   18.842   11.499   18.842   11.499 0.000000 0.000000 
1 1 1    0   13    1 o  296.893   4.9455  882.445   29.347  882.445   29.347  882.445   29.347  296.893   4.9455  296.893   4.9455 -0.000000 0.000000 
1 1 1    0   13    5 o  328.635   3.7068  1080.60   24.357  1080.60   24.357  1080.60   24.357  328.635   3.7068  328.635   3.7068 -0.000000 0.000000 
1 1 1    0   13    7 o   56.184   3.0809   31.854   3.4400   31.854   3.4400   31.854   3.4400   56.184   3.0809   56.184   3.0809 -0.000000 0.000000 
1 1 1    0   13    9 o  149.285   2.3150  223.036   6.9083  223.036   6.9083  223.036   6.9083  149.285   2.3150  149.285   2.3150 -0.000000 0.000000 
1 1 1    0   13   11 f  159.764   2.3607  255.441   7.5394  255.441   7.5394  255.441   7.5394  159.764   2.3607  159.764   2.3607 0.000000 0.000000 
1 1 1    0   13   13 o   20.442   8.4194   5.8710   3.3919   5.8710   3.3919   5.8710   3.3919   20.442   8.4194   20.442   8.4194 0.000000 0.000000 
1 1 1    0   13   15 o  153.994   2.4484  237.356   7.5366  237.356   7.5366  237.356   7.5366  153.994   2.4484  153.994   2.4484 -0.000000 0.000000 
1 1 1    0   13   17 o  345.082   3.8906  1191.80   26.844  1191.80   26.844  1191.80   26.844  345.082   3.8906  345.082   3.8906 -0.000000 0.000000 
1 1 1    0   13   19 o   97.180   2.7692   94.704   5.3726   94.704   5.3726   94.704   5.3726   97.180   2.7692   97.180   2.7692 0.000000 0.000000 
1 1 1    0   13   21 o   80.577   3.8295   65.448   6.1416   65.448   6.1416   65.448   6.1416   80.577   3.8295   80.577   3.8295 0.000000 0.000000 
1 1 1    0   13   23 o  213.428   2.9756  456.201   12.696  456.201   12.696  456.201   12.696  213.428   2.9756  213.428   2.9756 0.000000 0.000000 
1 1 1    0   13   25 o   34.983   6.7346   13.537   4.2187   13.537   4.2187   13.537   4.2187   34.983   6.7346   34.983   6.7346 0.000000 0.000000 
1 1 1    0   13   27 o   38.413   10.774   18.098   7.1560   18.098   7.1560   18.098   7.1560   38.413   10.774   38.413   10.774 -0.000000 0.000000 
1 1 1    0   13   29 o   89.194   3.3279   80.197   5.9185   80.197   5.9185   80.197   5.9185   89.194   3.3279   89.194   3.3279 -0.000000 0.000000 
1 1 1    0   13   31 o   82.996   3.8239   69.739   6.3185   69.739   6.3185   69.739   6.3185   82.996   3.8239   82.996   3.8239 0.000000 0.000000 
1 1 1    0   13   35 o   67.658   6.5290   48.149   8.6833   48.149   8.6833   48.149   8.6833   67.658   6.5290   67.658   6.5290 -0.000000 0.000000 
1 1 1    0   13   37 o   18.667   10.464   5.5049   5.8052   5.5049   5.8052   5.5049   5.8052   18.667   10.464   18.667   10.464 0.000000 0.000000 
1 1 1    0   13   39 f   37.903   8.0301   16.934   5.3520   16.934   5.3520   16.934   5.3520   37.903   8.0301   37.903   8.0301 0.000000 0.000000 
1 1 1    0   13   41 o   15.655   9.1805   4.1692   4.7444   4.1692   4.7444   4.1692   4.7444   15.655   9.1805   15.655   9.1805 0.000000 0.000000 
1 1 1    0   14    4 o  158.615   3.5609  252.005   11.284  252.005   11.284  252.005   11.284  158.615   3.5609  158.615   3.5609 -0.000000 0.000000 
1 1 1    0   14    6 o  426.913   4.6448  1823.73   39.648  1823.73   39.648  1823.73   39.648  426.913   4.6448  426.913   4.6448 0.000000 0.000000 
1 1 1    0   14    8 o  582.240   6.1419  3393.60   71.503  3393.60   71.503  3393.60   71.503  582.240   6.1419  582.240   6.1419 0.000000 0.000000 
1 1 1    0   14   10 o  440.430   4.7417  1941.55   41.757  1941.55   41.757  1941.55   41.757  440.430   4.7417  440.430   4.7417 -0.000000 0.000000 
1 1 1    0   14   12 o   98.197   2.5130   96.633   4.9282   96.633   4.9282   96.633   4.9282   98.197   2.5130   98.197   2.5130 -0.000000 0.000000 
1 1 1    0   14   14 o  296.355   3.4170  878.873   20.247  878.873   20.247  878.873   20.247  296.355   3.4170  296.355   3.4170 0.000000 0.000000 
1 1 1    0   14   16 o  141.806   2.4987  201.319   7.0816  201.319   7.0816  201.319   7.0816  141.806   2.4987  141.806   2.4987 -0.000000 0.000000 
1 1 1    0   14   18 o  147.429   3.3405  217.809   9.8383  217.809   9.8383  217.809   9.8383  147.429   3.3405  147.429   3.3405 0.000000 0.000000 
1 1 1    0   14   20 f   12.480   7.7959   1.1076   3.8720   1.1076   3.8720   1.1076   3.8720   12.480   7.7959   12.480   7.7959 -0.000000 0.000000 
1 1 1    0   14   22 o  140.274   2.6740  197.133   7.4958  197.133   7.4958  197.133   7.4958  140.274   2.6740  140.274   2.6740 -0.000000 0.000000 
1 1 1    0   14   24 o   9.9468   6.7617  -1.7279   3.8974  -1.7279   3.8974  -1.7279   3.8974   9.9468   6.7617   9.9468   6.7617 0.000000 0.000000 
1 1 1    0   14   26 o   15.274   9.9833  -0.1592   7.2452  -0.1592   7.2452  -0.1592   7.2452   15.274   9.9833   15.274   9.9833 -0.000000 0.000000 
1 1 1    0   14   28 o   83.027   3.3696   69.544   5.5753   69.544   5.5753   69.544   5.5753   83.027   3.3696   83.027   3.3696 -0.000000 0.000000 
1 1 1    0   14   30 o   18.007   9.7721   4.8584   4.8799   4.8584   4.8799   4.8584   4.8799   18.007   9.7721   18.007   9.7721 -0.000000 0.000000 
1 1 1    0   14   34 o   35.272   9.8431   15.502   6.0013   15.502   6.0013   15.502   6.0013   35.272   9.8431   35.272   9.8431 -0.000000 0.000000 
1 1 1    0   14   36 o   16.469   9.8467   3.6704   5.6338   3.6704   5.6338   3.6704   5.6338   16.469   9.8467   16.469   9.8467 -0.000000 0.000000 
1 1 1    0   14   38 o   11.955   8.0036  -0.6737   5.1252  -0.6737   5.1252  -0.6737   5.1252   11.955   8.0036   11.955   8.0036 0.000000 0.000000 
1 1 1    0   14   40 o   13.414   8.9263   0.2426   6.1475   0.2426   6.1475   0.2426   6.1475   13.414   8.9263   13.414   8.9263 0.000000 0.000000 
1 1 1    0   15    1 o  182.829   4.2973  334.925   15.694  334.925   15.694  334.925   15.694  182.829   4.2973  182.829   4.2973 -0.000000 0.000000 
1 1 1    0   15    7 o  495.111   7.6082  2456.68   75.299  2456.68   75.299  2456.68   75.299  495.111   7.6082  495.111   7.6082 -0.000000 0.000000 
1 1 1    0   15    9 o  574.168   6.0779  3301.40   69.777  3301.40   69.777  3301.40   69.777  574.168   6.0779  574.168   6.0779 0.000000 0.000000 
1 1 1    0   15   11 o  189.122   2.7014  357.958   10.213  357.958   10.213  357.958   10.213  189.122   2.7014  189.122   2.7014 -0.000000 0.000000 
1 1 1    0   15   13 o  455.350   6.9483  2077.59   63.245  2077.59   63.245  2077.59   63.245  455.350   6.9483  455.350   6.9483 -0.000000 0.000000 
1 1 1    0   15   15 o   27.075   10.408   10.016   5.3086   10.016   5.3086   10.016   5.3086   27.075   10.408   27.075   10.408 0.000000 0.000000 
1 1 1    0   15   17 o   63.565   4.4797   41.051   5.6381   41.051   5.6381   41.051   5.6381   63.565   4.4797   63.565   4.4797 0.000000 0.000000 
1 1 1    0   15   19 o  202.473   2.8498  410.515   11.535  410.515   11.535  410.515   11.535  202.473   2.8498  202.473   2.8498 0.000000 0.000000 
1 1 1    0   15   21 o  141.265   2.6805  199.939   7.5672  199.939   7.5672  199.939   7.5672  141.265   2.6805  141.265   2.6805 0.000000 0.000000 
1 1 1    0   15   23 o  166.678   2.7467  278.377   9.1507  278.377   9.1507  278.377   9.1507  166.678   2.7467  166.678   2.7467 0.000000 0.000000 
1 1 1    0   15   25 o   89.806   5.2964   81.944   9.4441   81.944   9.4441   81.944   9.4441   89.806   5.2964   89.806   5.2964 0.000000 0.000000 
1 1 1    0   15   27 o   12.823   7.9351   1.4507   3.9256   1.4507   3.9256   1.4507   3.9256   12.823   7.9351   12.823   7.9351 -0.000000 0.000000 
1 1 1    0   15   29 o   10.697   7.3013  -2.0899   4.6079  -2.0899   4.6079  -2.0899   4.6079   10.697   7.3013   10.697   7.3013 0.000000 0.000000 
1 1 1    0   15   33 o   10.830   7.5106  -3.2644   5.2527  -3.2644   5.2527  -3.2644   5.2527   10.830   7.5106   10.830   7.5106 0.000000 0.000000 
1 1 1    0   15   35 o   12.549   8.7238  -4.5057   7.3293  -4.5057   7.3293  -4.5057   7.3293   12.549   8.7238   12.549   8.7238 -0.000000 0.000000 
1 1 1    0   15   37 o   9.2717   6.6799  -6.9250   5.4242  -6.9250   5.4242  -6.9250   5.4242   9.2717   6.6799   9.2717   6.6799 -0.000000 0.000000 
1 1 1    0   15   39 o   13.111   8.4994   1.0711   5.1216   1.0711   5.1216   1.0711   5.1216   13.111   8.4994   13.111   8.4994 -0.000000 0.000000 
1 1 1    0   16    0 o  438.777   7.0629  1928.04   61.945  1928.04   61.945  1928.04   61.945  438.777   7.0629  438.777   7.0629 -0.000000 0.000000 
1 1 1    0   16    2 o   99.413   4.4496   99.475   8.8088   99.475   8.8088   99.475   8.8088   99.413   4.4496   99.413   4.4496 0.000000 0.000000 
1 1 1    0   16    4 o  583.627   8.7840  3416.22  102.480  3416.22  102.480  3416.22  102.480  583.627   8.7840  583.627   8.7840 0.000000 0.000000 
1 1 1    0   16    6 o  147.982   3.6488  219.469   10.784  219.469   10.784  219.469   10.784  147.982   3.6488  147.982   3.6488 -0.000000 0.000000 
1 1 1    0   16   10 o   27.504   9.0422   9.6723   4.3970   9.6723   4.3970   9.6723   4.3970   27.504   9.0422   27.504   9.0422 0.000000 0.000000 
1 1 1    0   16   12 o  192.199   2.7567  369.725   10.592  369.725   10.592  369.725   10.592  192.199   2.7567  192.199   2.7567 0.000000 0.000000 
1 1 1    0   16   14 o   47.440   4.6277   23.164   4.3141   23.164   4.3141   23.164   4.3141   47.440   4.6277   47.440   4.6277 0.000000 0.000000 
1 1 1    0   16   16 o  326.428   3.7458  1067.09   24.448  1067.09   24.448  1067.09   24.448  326.428   3.7458  326.428   3.7458 0.000000 0.000000 
1 1 1    0   16   18 o   10.507   7.0581  -1.3069   4.0506  -1.3069   4.0506  -1.3069   4.0506   10.507   7.0581   10.507   7.0581 0.000000 0.000000 
1 1 1    0   16   20 o  119.786   2.7299  143.857   6.5326  143.857   6.5326  143.857   6.5326  119.786   2.7299  119.786   2.7299 0.000000 0.000000 
1 1 1    0   16   22 o   89.729   3.0326   80.919   5.4286   80.919   5.4286   80.919   5.4286   89.729   3.0326   89.729   3.0326 0.000000 0.000000 
1 1 1    0   16   24 o   84.517   5.4968   72.775   9.2110   72.775   9.2110   72.775   9.2110   84.517   5.4968   84.517   5.4968 0.000000 0.000000 
1 1 1    0   16   26 o   20.553   9.2823   6.2782   4.0718   6.2782   4.0718   6.2782   4.0718   20.553   9.2823   20.553   9.2823 -0.000000 0.000000 
1 1 1    0   16   28 o   31.121   8.9637   12.031   4.8334   12.031   4.8334   12.031   4.8334   31.121   8.9637   31.121   8.9637 -0.000000 0.000000 
1 1 1    0   16   34 f   16.386   10.262   2.6429   6.7612   2.6429   6.7612   2.6429   6.7612   16.386   10.262   16.386   10.262 0.000000 0.000000 
1 1 1    0   16   36 o   15.242   9.3039   2.8101   5.2510   2.8101   5.2510   2.8101   5.2510   15.242   9.3039   15.242   9.3039 0.000000 0.000000 
1 1 1    0   16   38 f   19.562   10.402   6.7448   5.4396   6.7448   5.4396   6.7448   5.4396   19.562   10.402   19.562   10.402 0.000000 0.000000 
1 1 1    0   16   40 o   11.984   7.9563   0.2084   4.8350   0.2084   4.8350   0.2084   4.8350   11.984   7.9563   11.984   7.9563 0.000000 0.000000 
1 1 1    0   17    1 o  449.042   5.0239  2018.46   45.106  2018.46   45.106  2018.46   45.106  449.042   5.0239  449.042   5.0239 -0.000000 0.000000 
1 1 1    0   17    3 o  119.551   4.2668  143.535   10.174  143.535   10.174  143.535   10.174  119.551   4.2668  119.551   4.2668 -0.000000 0.000000 
1 1 1    0   17    5 o  292.806   4.9518  858.621   28.980  858.621   28.980  858.621   28.980  292.806   4.9518  292.806   4.9518 -0.000000 0.000000 
1 1 1    0   17    7 o   65.380   4.2174   43.297   5.4676   43.297   5.4676   43.297   5.4676   65.380   4.2174   65.380   4.2174 0.000000 0.000000 
1 1 1    0   17    9 o  337.199   3.9136  1138.05   26.385  1138.05   26.385  1138.05   26.385  337.199   3.9136  337.199   3.9136 -0.000000 0.000000 
1 1 1    0   17   11 o  233.223   3.0741  544.430   14.333  544.430   14.333  544.430   14.333  233.223   3.0741  233.223   3.0741 0.000000 0.000000 
1 1 1    0   17   13 o  265.309   3.2877  704.648   17.439  704.648   17.439  704.648   17.439  265.309   3.2877  265.309   3.2877 -0.000000 0.000000 
1 1 1    0   17   15 o  165.267   2.7004  273.526   8.9203  273.526   8.9203  273.526   8.9203  165.267   2.7004  165.267   2.7004 -0.000000 0.000000 
1 1 1    0   17   17 o  210.324   2.9085  442.997   12.229  442.997   12.229  442.997   12.229  210.324   2.9085  210.324   2.9085 -0.000000 0.000000 
1 1 1    0   17   19 o   11.432   7.4443  -0.0551   3.9840  -0.0551   3.9840  -0.0551   3.9840   11.432   7.4443   11.432   7.4443 0.000000 0.000000 
1 1 1    0   17   21 o   13.890   8.3274   2.1580   4.0475   2.1580   4.0475   2.1580   4.0475   13.890   8.3274   13.890   8.3274 -0.000000 0.000000 
1 1 1    0   17   23 o   75.344   6.1434   58.353   9.1378   58.353   9.1378   58.353   9.1378   75.344   6.1434   75.344   6.1434 0.000000 0.000000 
1 1 1    0   17   25 f   15.813   8.7793   3.6101   4.0334   3.6101   4.0334   3.6101   4.0334   15.813   8.7793   15.813   8.7793 0.000000 0.000000 
1 1 1    0   17   27 o   49.808   5.1140   25.832   4.9978   25.832   4.9978   25.832   4.9978   49.808   5.1140   49.808   5.1140 0.000000 0.000000 
1 1 1    0   17   31 o  172.347   3.2428  298.875   11.169  298.875   11.169  298.875   11.169  172.347   3.2428  172.347   3.2428 -0.000000 0.000000 
1 1 1    0   17   33 o   74.978   5.1763   58.135   7.6873   58.135   7.6873   58.135   7.6873   74.978   5.1763   74.978   5.1763 -0.000000 0.000000 
1 1 1    0   17   35 o   13.773   8.8856   0.9215   5.4978   0.9215   5.4978   0.9215   5.4978   13.773   8.8856   13.773   8.8856 0.000000 0.000000 
1 1 1    0   17   37 o   11.641   7.8352  -0.8211   5.0363  -0.8211   5.0363  -0.8211   5.0363   11.641   7.8352   11.641   7.8352 0.000000 0.000000 
1 1 1    0   17   39 o   14.266   9.2497   2.0443   6.0700   2.0443   6.0700   2.0443   6.0700   14.266   9.2497   14.266   9.2497 0.000000 0.000000 
1 1 1    0   18    0 o  328.403   5.7332  1079.98   37.630  1079.98   37.630  1079.98   37.630  328.403   5.7332  328.403   5.7332 0.000000 0.000000 
1 1 1    0   18    2 o  179.994   3.2317  324.389   11.625  324.389   11.625  324.389   11.625  179.994   3.2317  179.994   3.2317 0.000000 0.000000 
1 1 1    0   18    4 o  270.644   4.8362  733.726   26.159  733.726   26.159  733.726   26.159  270.644   4.8362  270.644   4.8362 -0.000000 0.000000 
1 1 1    0   18    6 o  139.995   3.9768  196.573   11.115  196.573   11.115  196.573   11.115  139.995   3.9768  139.995   3.9768 0.000000 0.000000 
1 1 1    0   18    8 o  171.085   2.9782  293.082   10.183  293.082   10.183  293.082   10.183  171.085   2.9782  171.085   2.9782 -0.000000 0.000000 
1 1 1    0   18   10 o   90.826   3.3514   82.881   6.0698   82.881   6.0698   82.881   6.0698   90.826   3.3514   90.826   3.3514 0.000000 0.000000 
1 1 1    0   18   12 o   12.394   7.9860   0.3079   4.4201   0.3079   4.4201   0.3079   4.4201   12.394   7.9860   12.394   7.9860 -0.000000 0.000000 
1 1 1    0   18   14 o  146.503   2.7346  215.015   8.0063  215.015   8.0063  215.015   8.0063  146.503   2.7346  146.503   2.7346 0.000000 0.000000 
1 1 1    0   18   16 o  102.436   2.8691  105.275   5.8679  105.275   5.8679  105.275   5.8679  102.436   2.8691  102.436   2.8691 0.000000 0.000000 
1 1 1    0   18   18 o   93.662   4.6373   88.636   8.6415   88.636   8.6415   88.636   8.6415   93.662   4.6373   93.662   4.6373 0.000000 0.000000 
1 1 1    0   18   20 o   12.334   8.5350  -4.2336   6.7237  -4.2336   6.7237  -4.2336   6.7237   12.334   8.5350   12.334   8.5350 0.000000 0.000000 
1 1 1    0   18   22 o   8.8845   6.2562  -3.8470   4.0622  -3.8470   4.0622  -3.8470   4.0622   8.8845   6.2562   8.8845   6.2562 -0.000000 0.000000 
1 1 1    0   18   24 o   39.494   5.8787   16.441   4.4447   16.441   4.4447   16.441   4.4447   39.494   5.8787   39.494   5.8787 0.000000 0.000000 
1 1 1    0   18   26 o   71.889   3.9883   52.494   5.6972   52.494   5.6972   52.494   5.6972   71.889   3.9883   71.889   3.9883 -0.000000 0.000000 
1 1 1    0   18   30 o   66.015   4.4086   44.572   5.7679   44.572   5.7679   44.572   5.7679   66.015   4.4086   66.015   4.4086 0.000000 0.000000 
1 1 1    0   18   32 o   13.586   9.0295  -0.4971   6.2490  -0.4971   6.2490  -0.4971   6.2490   13.586   9.0295   13.586   9.0295 0.000000 0.000000 
1 1 1    0   18   34 o   12.129   8.1173  -0.9446   5.2620  -0.9446   5.2620  -0.9446   5.2620   12.129   8.1173   12.129   8.1173 0.000000 0.000000 
1 1 1    0   18   36 o   10.675   7.3711  -2.3304   4.9720  -2.3304   4.9720  -2.3304   4.9720   10.675   7.3711   10.675   7.3711 -0.000000 0.000000 
1 1 1    0   18   38 o   11.324   7.5827  -0.0643   4.6053  -0.0643   4.6053  -0.0643   4.6053   11.324   7.5827   11.324   7.5827 0.000000 0.000000 
1 1 1    0   19    1 o   33.554   10.951   14.384   6.4847   14.384   6.4847   14.384   6.4847   33.554   10.951   33.554   10.951 0.000000 0.000000 
1 1 1    0   19    3 o  122.252   4.5859  150.232   11.178  150.232   11.178  150.232   11.178  122.252   4.5859  122.252   4.5859 -0.000000 0.000000 
1 1 1    0   19    5 o  188.581   4.1616  356.464   15.679  356.464   15.679  356.464   15.679  188.581   4.1616  188.581   4.1616 0.000000 0.000000 
1 1 1    0   19    7 o  155.807   3.9367  243.463   12.250  243.463   12.250  243.463   12.250  155.807   3.9367  155.807   3.9367 -0.000000 0.000000 
1 1 1    0   19    9 o  165.408   3.0295  274.085   10.015  274.085   10.015  274.085   10.015  165.408   3.0295  165.408   3.0295 0.000000 0.000000 
1 1 1    0   19   11 o  167.176   3.8485  280.329   12.852  280.329   12.852  280.329   12.852  167.176   3.8485  167.176   3.8485 -0.000000 0.000000 
1 1 1    0   19   13 o  168.215   3.7498  283.789   12.601  283.789   12.601  283.789   12.601  168.215   3.7498  168.215   3.7498 -0.000000 0.000000 
1 1 1    0   19   15 o   72.206   4.7994   53.006   6.8686   53.006   6.8686   53.006   6.8686   72.206   4.7994   72.206   4.7994 0.000000 0.000000 
1 1 1    0   19   17 o   58.560   4.1482   34.907   4.8093   34.907   4.8093   34.907   4.8093   58.560   4.1482   58.560   4.1482 0.000000 0.000000 
1 1 1    0   19   19 o   31.590   8.1075   11.846   4.4200   11.846   4.4200   11.846   4.4200   31.590   8.1075   31.590   8.1075 -0.000000 0.000000 
1 1 1    0   19   21 o   33.710   7.4784   13.039   4.4011   13.039   4.4011   13.039   4.4011   33.710   7.4784   33.710   7.4784 0.000000 0.000000 
1 1 1    0   19   23 o   36.713   7.2060   15.079   4.7183   15.079   4.7183   15.079   4.7183   36.713   7.2060   36.713   7.2060 -0.000000 0.000000 
1 1 1    0   19   25 o   16.802   9.5746   3.9925   4.9572   3.9925   4.9572   3.9925   4.9572   16.802   9.5746   16.802   9.5746 -0.000000 0.000000 
1 1 1    0   19   27 o  152.719   3.2708  234.639   9.9801  234.639   9.9801  234.639   9.9801  152.719   3.2708  152.719   3.2708 0.000000 0.000000 
1 1 1    0   19   29 o  100.625   3.5204  102.263   7.0657  102.263   7.0657  102.263   7.0657  100.625   3.5204  100.625   3.5204 0.000000 0.000000 
1 1 1    0   19   31 o   56.862   6.3152   34.472   7.0281   34.472   7.0281   34.472   7.0281   56.862   6.3152   56.862   6.3152 -0.000000 0.000000 
1 1 1    0   19   33 o   58.912   5.0113   36.165   5.8224   36.165   5.8224   36.165   5.8224   58.912   5.0113   58.912   5.0113 0.000000 0.000000 
1 1 1    0   19   35 o   20.044   10.487   6.8593   5.4606   6.8593   5.4606   6.8593   5.4606   20.044   10.487   20.044   10.487 -0.000000 0.000000 
1 1 1    0   19   37 f   22.676   10.163   8.9848   4.8808   8.9848   4.8808   8.9848   4.8808   22.676   10.163   22.676   10.163 -0.000000 0.000000 
1 1 1    0   20    0 o   60.474   8.5552   37.872   10.062   37.872   10.062   37.872   10.062   60.474   8.5552   60.474   8.5552 0.000000 0.000000 
1 1 1    0   20    2 o   13.759   9.1058  -0.9307   6.2677  -0.9307   6.2677  -0.9307   6.2677   13.759   9.1058   13.759   9.1058 -0.000000 0.000000 
1 1 1    0   20    4 o   43.274   9.8762   21.521   7.4359   21.521   7.4359   21.521   7.4359   43.274   9.8762   43.274   9.8762 0.000000 0.000000 
1 1 1    0   20    6 o  101.128   4.6403  103.118   9.3429  103.118   9.3429  103.118   9.3429  101.128   4.6403  101.128   4.6403 0.000000 0.000000 
1 1 1    0   20    8 o   90.352   4.6733   82.468   8.3970   82.468   8.3970   82.468   8.3970   90.352   4.6733   90.352   4.6733 -0.000000 0.000000 
1 1 1    0   20   10 o  160.447   3.0242  257.947   9.6968  257.947   9.6968  257.947   9.6968  160.447   3.0242  160.447   3.0242 0.000000 0.000000 
1 1 1    0   20   12 o   96.270   3.3313   93.163   6.3973   93.163   6.3973   93.163   6.3973   96.270   3.3313   96.270   3.3313 -0.000000 0.000000 
1 1 1    0   20   14 o   76.007   3.4069   58.217   5.1565   58.217   5.1565   58.217   5.1565   76.007   3.4069   76.007   3.4069 0.000000 0.000000 
1 1 1    0   20   16 f   14.277   8.6116   2.2025   4.3813   2.2025   4.3813   2.2025   4.3813   14.277   8.6116   14.277   8.6116 -0.000000 0.000000 
1 1 1    0   20   18 o   76.506   3.6070   59.087   5.4929   59.087   5.4929   59.087   5.4929   76.506   3.6070   76.506   3.6070 -0.000000 0.000000 
1 1 1    0   20   20 f   97.331   3.2678   95.387   6.3455   95.387   6.3455   95.387   6.3455   97.331   3.2678   97.331   3.2678 0.000000 0.000000 
1 1 1    0   20   22 o   99.960   3.2955  100.602   6.5727  100.602   6.5727  100.602   6.5727   99.960   3.2955   99.960   3.2955 0.000000 0.000000 
1 1 1    0   20   26 o  118.629   3.3754  141.818   7.9941  141.818   7.9941  141.818   7.9941  118.629   3.3754  118.629   3.3754 -0.000000 0.000000 
1 1 1    0   20   28 o   51.073   5.6058   27.445   5.6057   27.445   5.6057   27.445   5.6057   51.073   5.6058   51.073   5.6058 -0.000000 0.000000 
1 1 1    0   20   30 o   12.532   8.4485  -1.4894   5.8988  -1.4894   5.8988  -1.4894   5.8988   12.532   8.4485   12.532   8.4485 0.000000 0.000000 
1 1 1    0   20   32 o   14.716   9.0846   2.3614   5.1212   2.3614   5.1212   2.3614   5.1212   14.716   9.0846   14.716   9.0846 -0.000000 0.000000 
1 1 1    0   20   34 o   24.159   10.530   9.3036   5.2401   9.3036   5.2401   9.3036   5.2401   24.159   10.530   24.159   10.530 -0.000000 0.000000 
1 1 1    0   20   36 o   12.006   8.0513   0.1464   5.2297   0.1464   5.2297   0.1464   5.2297   12.006   8.0513   12.006   8.0513 0.000000 0.000000 
1 1 1    0   21    1 o   83.521   5.8375   71.014   9.6549   71.014   9.6549   71.014   9.6549   83.521   5.8375   83.521   5.8375 -0.000000 0.000000 
1 1 1    0   21    3 o   72.573   5.0628   53.569   7.2762   53.569   7.2762   53.569   7.2762   72.573   5.0628   72.573   5.0628 -0.000000 0.000000 
1 1 1    0   21    5 o   95.277   4.8962   91.715   9.2777   91.715   9.2777   91.715   9.2777   95.277   4.8962   95.277   4.8962 -0.000000 0.000000 
1 1 1    0   21    7 o  135.192   4.2195  183.694   11.384  183.694   11.384  183.694   11.384  135.192   4.2195  135.192   4.2195 -0.000000 0.000000 
1 1 1    0   21    9 o  107.585   4.1981  116.584   9.0031  116.584   9.0031  116.584   9.0031  107.585   4.1981  107.585   4.1981 0.000000 0.000000 
1 1 1    0   21   11 o   28.515   9.9330   10.726   5.1103   10.726   5.1103   10.726   5.1103   28.515   9.9330   28.515   9.9330 -0.000000 0.000000 
1 1 1    0   21   13 o  147.420   3.0443  218.011   8.9671  218.011   8.9671  218.011   8.9671  147.420   3.0443  147.420   3.0443 0.000000 0.000000 
1 1 1    0   21   15 o   18.640   9.6631   5.2070   4.6050   5.2070   4.6050   5.2070   4.6050   18.640   9.6631   18.640   9.6631 0.000000 0.000000 
1 1 1    0   21   17 o   54.448   4.7207   30.484   5.0669   30.484   5.0669   30.484   5.0669   54.448   4.7207   54.448   4.7207 -0.000000 0.000000 
1 1 1    0   21   19 o   96.979   3.3111   94.734   6.4058   94.734   6.4058   94.734   6.4058   96.979   3.3111   96.979   3.3111 -0.000000 0.000000 
1 1 1    0   21   21 o   9.2501   6.6234  -6.3275   5.0931  -6.3275   5.0931  -6.3275   5.0931   9.2501   6.6234   9.2501   6.6234 -0.000000 0.000000 
1 1 1    0   21   27 o   58.892   5.1714   36.011   6.0016   36.011   6.0016   36.011   6.0016   58.892   5.1714   58.892   5.1714 -0.000000 0.000000 
1 1 1    0   21   29 o   13.647   9.0488  -0.2589   6.2293  -0.2589   6.2293  -0.2589   6.2293   13.647   9.0488   13.647   9.0488 -0.000000 0.000000 
1 1 1    0   21   31 o   10.522   7.3138  -3.2610   5.1325  -3.2610   5.1325  -3.2610   5.1325   10.522   7.3138   10.522   7.3138 -0.000000 0.000000 
1 1 1    0   21   33 o   8.6676   6.2647  -6.7366   4.9737  -6.7366   4.9737  -6.7366   4.9737   8.6676   6.2647   8.6676   6.2647 0.000000 0.000000 
1 1 1    0   21   35 o   17.585   9.8896   5.9133   5.2081   5.9133   5.2081   5.9133   5.2081   17.585   9.8896   17.585   9.8896 -0.000000 0.000000 
1 1 1    0   22    0 o   75.912   6.9924   59.290   10.447   59.290   10.447   59.290   10.447   75.912   6.9924   75.912   6.9924 -0.000000 0.000000 
1 1 1    0   22    2 o   45.882   13.604   26.355   10.844   26.355   10.844   26.355   10.844   45.882   13.604   45.882   13.604 0.000000 0.000000 
1 1 1    0   22    4 o   27.399   14.456   11.333   10.443   11.333   10.443   11.333   10.443   27.399   14.456   27.399   14.456 0.000000 0.000000 
1 1 1    0   22    6 o   17.675   10.631   3.4546   6.6345   3.4546   6.6345   3.4546   6.6345   17.675   10.631   17.675   10.631 -0.000000 0.000000 
1 1 1    0   22    8 o  105.020   4.2798  111.191   8.9570  111.191   8.9570  111.191   8.9570  105.020   4.2798  105.020   4.2798 -0.000000 0.000000 
1 1 1    0   22   10 o   41.610   8.6300   19.576   6.3377   19.576   6.3377   19.576   6.3377   41.610   8.6300   41.610   8.6300 0.000000 0.000000 
1 1 1    0   22   12 o  122.512   3.2967  150.746   8.0648  150.746   8.0648  150.746   8.0648  122.512   3.2967  122.512   3.2967 0.000000 0.000000 
1 1 1    0   22   14 o   15.482   9.1831   2.8819   4.8362   2.8819   4.8362   2.8819   4.8362   15.482   9.1831   15.482   9.1831 -0.000000 0.000000 
1 1 1    0   22   16 o   48.618   5.5396   24.787   5.2665   24.787   5.2665   24.787   5.2665   48.618   5.5396   48.618   5.5396 -0.000000 0.000000 
1 1 1    0   22   18 o   16.571   9.5891   3.6839   5.0666   3.6839   5.0666   3.6839   5.0666   16.571   9.5891   16.571   9.5891 -0.000000 0.000000 
1 1 1    0   22   20 o   16.353   9.6584   3.4289   5.3117   3.4289   5.3117   3.4289   5.3117   16.353   9.6584   16.353   9.6584 -0.000000 0.000000 
1 1 1    0   22   22 o   38.292   8.6317   17.063   5.7573   17.063   5.7573   17.063   5.7573   38.292   8.6317   38.292   8.6317 0.000000 0.000000 
1 1 1    0   22   24 o   24.999   11.258   9.4868   5.9898   9.4868   5.9898   9.4868   5.9898   24.999   11.258   24.999   11.258 -0.000000 0.000000 
1 1 1    0   22   26 o   48.177   7.9934   25.530   7.1469   25.530   7.1469   25.530   7.1469   48.177   7.9934   48.177   7.9934 0.000000 0.000000 
1 1 1    0   22   28 o   31.691   10.222   13.464   5.7024   13.464   5.7024   13.464   5.7024   31.691   10.222   31.691   10.222 -0.000000 0.000000 
1 1 1    0   22   30 o   21.945   12.831   8.2915   9.2242   8.2915   9.2242   8.2915   9.2242   21.945   12.831   21.945   12.831 0.000000 0.000000 
1 1 1    0   22   32 o   14.737   9.1256   2.8170   5.1986   2.8170   5.1986   2.8170   5.1986   14.737   9.1256   14.737   9.1256 -0.000000 0.000000 
1 1 1    0   22   34 o   9.9735   6.9759  -2.8705   4.8850  -2.8705   4.8850  -2.8705   4.8850   9.9735   6.9759   9.9735   6.9759 0.000000 0.000000 
1 1 1    0   23    1 o   21.148   11.358   6.6490   6.5375   6.6490   6.5375   6.6490   6.5375   21.148   11.358   21.148   11.358 0.000000 0.000000 
1 1 1    0   23    3 o  164.900   3.5426  272.986   11.672  272.986   11.672  272.986   11.672  164.900   3.5426  164.900   3.5426 0.000000 0.000000 
1 1 1    0   23    5 o   50.149   8.3427   27.141   7.7590   27.141   7.7590   27.141   7.7590   50.149   8.3427   50.149   8.3427 -0.000000 0.000000 
1 1 1    0   23   13 o   53.384   5.7207   29.775   5.9841   29.775   5.9841   29.775   5.9841   53.384   5.7207   53.384   5.7207 -0.000000 0.000000 
1 1 1    0   23   15 o   17.927   9.9932   4.6481   5.2548   4.6481   5.2548   4.6481   5.2548   17.927   9.9932   17.927   9.9932 0.000000 0.000000 
1 1 1    0   23   17 o   9.6948   6.9360  -6.7646   5.5526  -6.7646   5.5526  -6.7646   5.5526   9.6948   6.9360   9.6948   6.9360 0.000000 0.000000 
1 1 1    0   23   19 o   46.175   7.4609   23.077   6.4400   23.077   6.4400   23.077   6.4400   46.175   7.4609   46.175   7.4609 0.000000 0.000000 
1 1 1    0   23   21 o   20.853   11.988   6.3378   7.8481   6.3378   7.8481   6.3378   7.8481   20.853   11.988   20.853   11.988 0.000000 0.000000 
1 1 1    0   23   23 o   40.077   12.058   20.752   8.4091   20.752   8.4091   20.752   8.4091   40.077   12.058   40.077   12.058 0.000000 0.000000 
1 1 1    0   23   25 o   10.107   7.2117  -6.6038   5.8912  -6.6038   5.8912  -6.6038   5.8912   10.107   7.2117   10.107   7.2117 0.000000 0.000000 
1 1 1    0   23   27 o   39.100   8.8841   18.234   6.0460   18.234   6.0460   18.234   6.0460   39.100   8.8841   39.100   8.8841 -0.000000 0.000000 
1 1 1    0   23   29 o   50.448   5.9167   27.566   5.8310   27.566   5.8310   27.566   5.8310   50.448   5.9167   50.448   5.9167 0.000000 0.000000 
1 1 1    0   23   31 o   32.252   10.053   14.291   5.6675   14.291   5.6675   14.291   5.6675   32.252   10.053   32.252   10.053 -0.000000 0.000000 
1 1 1    0   23   33 o   15.284   9.9202   2.4858   7.0072   2.4858   7.0072   2.4858   7.0072   15.284   9.9202   15.284   9.9202 -0.000000 0.000000 
1 1 1    0   24    0 o   60.835   7.9837   39.135   9.4487   39.135   9.4487   39.135   9.4487   60.835   7.9837   60.835   7.9837 0.000000 0.000000 
1 1 1    0   24    2 o   11.016   7.8089  -6.9034   6.5974  -6.9034   6.5974  -6.9034   6.5974   11.016   7.8089   11.016   7.8089 0.000000 0.000000 
1 1 1    0   24    4 o   45.413   8.4376   22.808   6.9148   22.808   6.9148   22.808   6.9148   45.413   8.4376   45.413   8.4376 -0.000000 0.000000 
1 1 1    0   24    6 o   45.531   9.9477   23.876   7.9253   23.876   7.9253   23.876   7.9253   45.531   9.9477   45.531   9.9477 -0.000000 0.000000 
1 1 1    0   24    8 o  129.223   4.4168  168.567   11.386  168.567   11.386  168.567   11.386  129.223   4.4168  129.223   4.4168 -0.000000 0.000000 
1 1 1    0   24   10 o   63.483   6.2939   42.025   7.8479   42.025   7.8479   42.025   7.8479   63.483   6.2939   63.483   6.2939 -0.000000 0.000000 
1 1 1    0   24   12 o   10.024   7.2569 -10.5570   6.8209 -10.5570   6.8209 -10.5570   6.8209   10.024   7.2569   10.024   7.2569 -0.000000 0.000000 
1 1 1    0   24   14 o   19.359   10.752   5.5401   6.0522   5.5401   6.0522   5.5401   6.0522   19.359   10.752   19.359   10.752 -0.000000 0.000000 
1 1 1    0   24   16 o   30.957   11.106   13.124   6.2705   13.124   6.2705   13.124   6.2705   30.957   11.106   30.957   11.106 -0.000000 0.000000 
1 1 1    0   24   18 o   14.083   9.1332   0.3948   5.9232   0.3948   5.9232   0.3948   5.9232   14.083   9.1332   14.083   9.1332 -0.000000 0.000000 
1 1 1    0   24   20 o   67.996   5.2020   47.623   6.9924   47.623   6.9924   47.623   6.9924   67.996   5.2020   67.996   5.2020 0.000000 0.000000 
1 1 1    0   24   22 o   54.072   6.5706   31.231   6.9318   31.231   6.9318   31.231   6.9318   54.072   6.5706   54.072   6.5706 -0.000000 0.000000 
1 1 1    0   24   24 o   18.522   10.599   5.2356   6.1034   5.2356   6.1034   5.2356   6.1034   18.522   10.599   18.522   10.599 -0.000000 0.000000 
1 1 1    0   24   26 o   29.274   11.312   12.477   6.2584   12.477   6.2584   12.477   6.2584   29.274   11.312   29.274   11.312 -0.000000 0.000000 
1 1 1    0   24   28 o   37.140   9.9841   17.483   6.3957   17.483   6.3957   17.483   6.3957   37.140   9.9841   37.140   9.9841 0.000000 0.000000 
1 1 1    0   24   30 o   12.542   8.3722  -0.1767   5.5114  -0.1767   5.5114  -0.1767   5.5114   12.542   8.3722   12.542   8.3722 -0.000000 0.000000 
1 1 1    0   25    1 o   14.135   9.3973  -0.9504   6.7757  -0.9504   6.7757  -0.9504   6.7757   14.135   9.3973   14.135   9.3973 0.000000 0.000000 
1 1 1    0   25    3 o   18.200   10.857   4.0799   6.8245   4.0799   6.8245   4.0799   6.8245   18.200   10.857   18.200   10.857 0.000000 0.000000 
1 1 1    0   25    5 o   20.130   11.332   5.8884   6.8469   5.8884   6.8469   5.8884   6.8469   20.130   11.332   20.130   11.332 0.000000 0.000000 
1 1 1    0   25    7 o   36.558   12.208   17.684   7.9326   17.684   7.9326   17.684   7.9326   36.558   12.208   36.558   12.208 -0.000000 0.000000 
1 1 1    0   25    9 o   52.897   8.1580   29.962   8.1746   29.962   8.1746   29.962   8.1746   52.897   8.1580   52.897   8.1580 -0.000000 0.000000 
1 1 1    0   25   11 o   35.126   12.144   16.685   7.6750   16.685   7.6750   16.685   7.6750   35.126   12.144   35.126   12.144 -0.000000 0.000000 
1 1 1    0   25   13 o   14.659   9.8116  -1.5545   7.6901  -1.5545   7.6901  -1.5545   7.6901   14.659   9.8116   14.659   9.8116 -0.000000 0.000000 
1 1 1    0   25   15 o   12.481   8.4651  -2.2505   6.0608  -2.2505   6.0608  -2.2505   6.0608   12.481   8.4651   12.481   8.4651 0.000000 0.000000 
1 1 1    0   25   17 o   74.113   5.1122   56.402   7.5047   56.402   7.5047   56.402   7.5047   74.113   5.1122   74.113   5.1122 0.000000 0.000000 
1 1 1    0   25   19 o   13.322   8.9246  -1.3933   6.3945  -1.3933   6.3945  -1.3933   6.3945   13.322   8.9246   13.322   8.9246 0.000000 0.000000 
1 1 1    0   25   21 o   22.842   11.647   8.3895   6.6269   8.3895   6.6269   8.3895   6.6269   22.842   11.647   22.842   11.647 -0.000000 0.000000 
1 1 1    0   25   23 o   10.070   7.2631  -8.5704   6.5034  -8.5704   6.5034  -8.5704   6.5034   10.070   7.2631   10.070   7.2631 -0.000000 0.000000 
1 1 1    0   25   25 o   9.7733   7.0488  -8.0499   6.1259  -8.0499   6.1259  -8.0499   6.1259   9.7733   7.0488   9.7733   7.0488 0.000000 0.000000 
1 1 1    0   25   27 o   48.263   7.1539   25.496   6.6183   25.496   6.6183   25.496   6.6183   48.263   7.1539   48.263   7.1539 0.000000 0.000000 
1 1 1    0   25   29 f   29.402   13.909   17.088   9.1968   17.088   9.1968   17.088   9.1968   29.402   13.909   29.402   13.909 -0.000000 0.000000 
1 1 1    0   26    0 o   11.968   8.6635 -15.0527   9.6967 -15.0527   9.6967 -15.0527   9.6967   11.968   8.6635   11.968   8.6635 0.000000 0.000000 
1 1 1    0   26    2 o   59.964   6.7943   37.903   7.9683   37.903   7.9683   37.903   7.9683   59.964   6.7943   59.964   6.7943 -0.000000 0.000000 
1 1 1    0   26    4 o   46.085   9.2329   24.134   7.5581   24.134   7.5581   24.134   7.5581   46.085   9.2329   46.085   9.2329 -0.000000 0.000000 
1 1 1    0   26    6 o   9.6841   7.1520 -19.2981   8.4096 -19.2981   8.4096 -19.2981   8.4096   9.6841   7.1520   9.6841   7.1520 -0.000000 0.000000 
1 1 1    0   26    8 f   19.349   11.576   4.7693   7.7951   4.7693   7.7951   4.7693   7.7951   19.349   11.576   19.349   11.576 0.000000 0.000000 
1 1 1    0   26   10 o   13.829   9.3602  -2.4584   7.3583  -2.4584   7.3583  -2.4584   7.3583   13.829   9.3602   13.829   9.3602 0.000000 0.000000 
1 1 1    0   26   12 o   16.175   10.404   1.1655   7.4527   1.1655   7.4527   1.1655   7.4527   16.175   10.404   16.175   10.404 -0.000000 0.000000 
1 1 1    0   26   14 o   15.123   10.040  -0.7130   7.6969  -0.7130   7.6969  -0.7130   7.6969   15.123   10.040   15.123   10.040 -0.000000 0.000000 
1 1 1    0   26   16 o   12.682   8.6006  -2.2373   6.2553  -2.2373   6.2553  -2.2373   6.2553   12.682   8.6006   12.682   8.6006 0.000000 0.000000 
1 1 1    0   26   18 o   29.652   12.014   12.990   6.9407   12.990   6.9407   12.990   6.9407   29.652   12.014   29.652   12.014 -0.000000 0.000000 
1 1 1    0   26   20 o   20.836   11.476   7.0719   6.8155   7.0719   6.8155   7.0719   6.8155   20.836   11.476   20.836   11.476 -0.000000 0.000000 
1 1 1    0   26   22 o   30.302   11.870   13.548   6.8541   13.548   6.8541   13.548   6.8541   30.302   11.870   30.302   11.870 -0.000000 0.000000 
1 1 1    0   26   24 o   15.751   10.354   1.1519   7.9235   1.1519   7.9235   1.1519   7.9235   15.751   10.354   15.751   10.354 0.000000 0.000000 
1 1 1    0   26   26 o   59.557   8.3247   40.342   9.6790   40.342   9.6790   40.342   9.6790   59.557   8.3247   59.557   8.3247 -0.000000 0.000000 
1 1 1    0   26   28 o   18.885   10.877   7.3960   6.4746   7.3960   6.4746   7.3960   6.4746   18.885   10.877   18.885   10.877 -0.000000 0.000000 
1 1 1    0   27    1 o   52.006   8.0234   29.109   7.9034   29.109   7.9034   29.109   7.9034   52.006   8.0234   52.006   8.0234 0.000000 0.000000 
1 1 1    0   27    3 o   26.321   14.000   11.107   9.8569   11.107   9.8569   11.107   9.8569   26.321   14.000   26.321   14.000 0.000000 0.000000 
1 1 1    0   27    5 o   18.803   11.365   4.2215   7.6658   4.2215   7.6658   4.2215   7.6658   18.803   11.365   18.803   11.365 -0.000000 0.000000 
1 1 1    0   27    7 o   12.095   8.4054  -4.5793   6.7534  -4.5793   6.7534  -4.5793   6.7534   12.095   8.4054   12.095   8.4054 -0.000000 0.000000 
1 1 1    0   27    9 o   11.772   8.4032  -9.0684   8.0241  -9.0684   8.0241  -9.0684   8.0241   11.772   8.4032   11.772   8.4032 -0.000000 0.000000 
1 1 1    0   27   11 o   25.816   12.520   10.509   7.4975   10.509   7.4975   10.509   7.4975   25.816   12.520   25.816   12.520 -0.000000 0.000000 
1 1 1    0   27   13 o   15.445   10.088   0.3132   7.3815   0.3132   7.3815   0.3132   7.3815   15.445   10.088   15.445   10.088 0.000000 0.000000 
1 1 1    0   27   15 o   19.460   11.587   5.1520   7.7486   5.1520   7.7486   5.1520   7.7486   19.460   11.587   19.460   11.587 -0.000000 0.000000 
1 1 1    0   27   19 o   10.072   7.2784  -9.3226   6.6978  -9.3226   6.6978  -9.3226   6.6978   10.072   7.2784   10.072   7.2784 0.000000 0.000000 
1 1 1    0   27   21 o   23.890   11.955   9.6850   6.9149   9.6850   6.9149   9.6850   6.9149   23.890   11.955   23.890   11.955 -0.000000 0.000000 
1 1 1    0   27   23 o   13.949   9.1764   0.2955   6.2397   0.2955   6.2397   0.2955   6.2397   13.949   9.1764   13.949   9.1764 -0.000000 0.000000 
1 1 1    0   27   25 o   36.431   10.894   18.348   6.9014   18.348   6.9014   18.348   6.9014   36.431   10.894   36.431   10.894 -0.000000 0.000000 
1 1 1    0   27   27 o   17.562   10.408   5.4140   6.2029   5.4140   6.2029   5.4140   6.2029   17.562   10.408   17.562   10.408 0.000000 0.000000 
1 1 1    0   28    2 o   14.016   9.5315  -2.8439   7.7536  -2.8439   7.7536  -2.8439   7.7536   14.016   9.5315   14.016   9.5315 0.000000 0.000000 
1 1 1    0   28    4 o   62.184   7.1304   41.073   8.6686   41.073   8.6686   41.073   8.6686   62.184   7.1304   62.184   7.1304 -0.000000 0.000000 
1 1 1    0   28    6 o   10.224   7.4517 -13.8149   7.8131 -13.8149   7.8131 -13.8149   7.8131   10.224   7.4517   10.224   7.4517 -0.000000 0.000000 
1 1 1    0   28    8 o   14.214   9.5122  -1.4180   7.2222  -1.4180   7.2222  -1.4180   7.2222   14.214   9.5122   14.214   9.5122 -0.000000 0.000000 
1 1 1    0   28   10 o   86.884   5.6793   77.865   9.7826   77.865   9.7826   77.865   9.7826   86.884   5.6793   86.884   5.6793 -0.000000 0.000000 
1 1 1    0   28   12 o   16.575   10.536   2.0077   7.4185   2.0077   7.4185   2.0077   7.4185   16.575   10.536   16.575   10.536 -0.000000 0.000000 
1 1 1    0   28   14 o   16.545   10.812   0.9908   8.4950   0.9908   8.4950   0.9908   8.4950   16.545   10.812   16.545   10.812 -0.000000 0.000000 
1 1 1    0   28   18 o   11.943   8.2686  -3.3361   6.3242  -3.3361   6.3242  -3.3361   6.3242   11.943   8.2686   11.943   8.2686 -0.000000 0.000000 
1 1 1    0   28   20 o   16.519   10.290   3.1548   6.6857   3.1548   6.6857   3.1548   6.6857   16.519   10.290   16.519   10.290 0.000000 0.000000 
1 1 1    0   28   22 o   15.801   9.9813   3.0077   6.5644   3.0077   6.5644   3.0077   6.5644   15.801   9.9813   15.801   9.9813 0.000000 0.000000 
1 1 1    0   28   24 o   14.228   9.3670   2.0981   6.5190   2.0981   6.5190   2.0981   6.5190   14.228   9.3670   14.228   9.3670 0.000000 0.000000 
1 1 1    0   29    1 o   15.700   10.368  -0.1769   8.0681  -0.1769   8.0681  -0.1769   8.0681   15.700   10.368   15.700   10.368 0.000000 0.000000 
1 1 1    0   29    3 o   15.525   10.319  -0.6060   8.1643  -0.6060   8.1643  -0.6060   8.1643   15.525   10.319   15.525   10.319 0.000000 0.000000 
1 1 1    0   29    5 o   13.922   10.080 -19.0510   13.313 -19.0510   13.313 -19.0510   13.313   13.922   10.080   13.922   10.080 -0.000000 0.000000 
1 1 1    0   29    7 o   12.649   8.7923  -4.7445   7.4161  -4.7445   7.4161  -4.7445   7.4161   12.649   8.7923   12.649   8.7923 0.000000 0.000000 
1 1 1    0   29    9 o   64.888   7.7728   45.769   9.8453   45.769   9.8453   45.769   9.8453   64.888   7.7728   64.888   7.7728 0.000000 0.000000 
1 1 1    0   29   11 o   16.303   10.504   1.7835   7.6424   1.7835   7.6424   1.7835   7.6424   16.303   10.504   16.303   10.504 -0.000000 0.000000 
1 1 1    0   29   13 o   29.051   12.936   13.473   7.9080   13.473   7.9080   13.473   7.9080   29.051   12.936   29.051   12.936 -0.000000 0.000000 
1 1 1    0   29   15 o   21.298   12.260   7.4300   8.2222   7.4300   8.2222   7.4300   8.2222   21.298   12.260   21.298   12.260 -0.000000 0.000000 
1 1 1    0   29   17 o   10.976   7.9032  -8.9978   7.5336  -8.9978   7.5336  -8.9978   7.5336   10.976   7.9032   10.976   7.9032 0.000000 0.000000 
1 1 1    0   29   19 o   21.369   11.990   8.4996   7.6309   8.4996   7.6309   8.4996   7.6309   21.369   11.990   21.369   11.990 -0.000000 0.000000 
1 1 1    0   29   21 o   18.111   10.833   5.8724   6.8226   5.8724   6.8226   5.8724   6.8226   18.111   10.833   18.111   10.833 0.000000 0.000000 
1 1 1    0   30    0 o   29.309   15.570   14.084   12.178   14.084   12.178   14.084   12.178   29.309   15.570   29.309   15.570 0.000000 0.000000 
1 1 1    0   30    2 o   15.347   10.196  -0.1434   7.9593  -0.1434   7.9593  -0.1434   7.9593   15.347   10.196   15.347   10.196 0.000000 0.000000 
1 1 1    0   30    4 o   18.535   11.410   4.3813   8.0364   4.3813   8.0364   4.3813   8.0364   18.535   11.410   18.535   11.410 -0.000000 0.000000 
1 1 1    0   30    6 o   18.431   11.273   4.4305   7.7451   4.4305   7.7451   4.4305   7.7451   18.431   11.273   18.431   11.273 -0.000000 0.000000 
1 1 1    0   30    8 o   20.808   11.913   6.8519   7.7147   6.8519   7.7147   6.8519   7.7147   20.808   11.913   20.808   11.913 -0.000000 0.000000 
1 1 1    0   30   14 o   28.423   13.044   13.364   8.0539   13.364   8.0539   13.364   8.0539   28.423   13.044   28.423   13.044 0.000000 0.000000 
1 1 1    0   30   16 o   14.857   9.8956   0.5884   7.5981   0.5884   7.5981   0.5884   7.5981   14.857   9.8956   14.857   9.8956 0.000000 0.000000 
1 1 1    0   30   18 o   14.303   9.6887  -0.5344   7.9053  -0.5344   7.9053  -0.5344   7.9053   14.303   9.6887   14.303   9.6887 0.000000 0.000000 
1 1 1    0   30   20 o   19.440   11.809   7.5389   8.3698   7.5389   8.3698   7.5389   8.3698   19.440   11.809   19.440   11.809 0.000000 0.000000 
1 1 1    0   31    1 o   17.366   10.974   2.9572   7.9436   2.9572   7.9436   2.9572   7.9436   17.366   10.974   17.366   10.974 0.000000 0.000000 
1 1 1    0   31    3 o   8.8017   6.5313 -20.4149   7.8456 -20.4149   7.8456 -20.4149   7.8456   8.8017   6.5313   8.8017   6.5313 0.000000 0.000000 
1 1 1    0   31    5 o   15.639   10.346   0.5768   8.0831   0.5768   8.0831   0.5768   8.0831   15.639   10.346   15.639   10.346 -0.000000 0.000000 
1 1 1    0   31    7 o   52.464   7.7567   30.608   7.8066   30.608   7.8066   30.608   7.8066   52.464   7.7567   52.464   7.7567 0.000000 0.000000 
1 1 1    0   31    9 o   32.242   13.718   16.741   8.9346   16.741   8.9346   16.741   8.9346   32.242   13.718   32.242   13.718 -0.000000 0.000000 
1 1 1    0   31   11 o   18.187   11.221   4.6415   7.8060   4.6415   7.8060   4.6415   7.8060   18.187   11.221   18.187   11.221 0.000000 0.000000 
1 1 1    0   31   13 o   17.461   10.916   4.3573   7.6101   4.3573   7.6101   4.3573   7.6101   17.461   10.916   17.461   10.916 -0.000000 0.000000 
1 1 1    0   31   15 f   22.105   12.482   10.159   8.3373   10.159   8.3373   10.159   8.3373   22.105   12.482   22.105   12.482 -0.000000 0.000000 
1 1 1    0   32    0 o   31.930   15.808   17.155   12.042   17.155   12.042   17.155   12.042   31.930   15.808   31.930   15.808 0.000000 0.000000 
1 1 1    0   32    2 o   12.666   8.8574  -4.9644   7.8675  -4.9644   7.8675  -4.9644   7.8675   12.666   8.8574   12.666   8.8574 -0.000000 0.000000 
1 1 1    0   32    4 o   26.362   12.866   12.534   7.9310   12.534   7.9310   12.534   7.9310   26.362   12.866   26.362   12.866 0.000000 0.000000 
1 1 1    0   32    6 o   21.010   12.674   8.1993   9.4898   8.1993   9.4898   8.1993   9.4898   21.010   12.674   21.010   12.674 0.000000 0.000000 
1 1 1    0   32    8 o   14.648   9.6647   0.9766   6.9905   0.9766   6.9905   0.9766   6.9905   14.648   9.6647   14.648   9.6647 0.000000 0.000000 
1 1 1    0   32   10 o   12.088   8.4043  -3.0931   6.8095  -3.0931   6.8095  -3.0931   6.8095   12.088   8.4043   12.088   8.4043 0.000000 0.000000 
1 1 1    0   32   12 o   22.182   12.544   11.400   8.4349   11.400   8.4349   11.400   8.4349   22.182   12.544   22.182   12.544 0.000000 0.000000 
1 1 1    0   33    1 o   16.032   10.501   3.2134   8.0672   3.2134   8.0672   3.2134   8.0672   16.032   10.501   16.032   10.501 -0.000000 0.000000 
1 1 1    0   33    3 o   10.372   7.6933 -21.2049   10.575 -21.2049   10.575 -21.2049   10.575   10.372   7.6933   10.372   7.6933 0.000000 0.000000 
1 1 1    0   33    5 o   15.517   10.207   3.1849   7.7167   3.1849   7.7167   3.1849   7.7167   15.517   10.207   15.517   10.207 -0.000000 0.000000 
1 1 1    0   33    7 o   12.857   8.9420  -2.6793   7.7762  -2.6793   7.7762  -2.6793   7.7762   12.857   8.9420   12.857   8.9420 0.000000 0.000000 
1 1 1    1    0    1 o  358.767   3.7194  1287.83   26.682  1287.83   26.682  1287.83   26.682  358.767   3.7194  358.767   3.7194 0.000000 0.000000 
1 1 1    1    0    3 o  700.347   7.2299  4909.91  101.245  4909.91  101.245  4909.91  101.245  700.347   7.2299  700.347   7.2299 -0.000000 0.000000 
1 1 1    1    0    5 o   87.526   1.5506   76.683   2.7125   76.683   2.7125   76.683   2.7125   87.526   1.5506   87.526   1.5506 0.000000 0.000000 
1 1 1    1    0    7 o  746.423   7.7390  5576.12  115.503  5576.12  115.503  5576.12  115.503  746.423   7.7390  746.423   7.7390 0.000000 0.000000 
1 1 1    1    0    9 o  627.473   6.5716  3940.15   82.450  3940.15   82.450  3940.15   82.450  627.473   6.5716  627.473   6.5716 0.000000 0.000000 
1 1 1    1    0   11 o  204.176   2.6321  417.136   10.744  417.136   10.744  417.136   10.744  204.176   2.6321  204.176   2.6321 0.000000 0.000000 
1 1 1    1    0   15 o  223.839   4.1349  501.734   18.497  501.734   18.497  501.734   18.497  223.839   4.1349  223.839   4.1349 0.000000 0.000000 
1 1 1    1    0   17 o   13.468   8.4434   1.1524   4.5934   1.1524   4.5934   1.1524   4.5934   13.468   8.4434   13.468   8.4434 0.000000 0.000000 
1 1 1    1    0   19 o  324.031   5.4115  1051.19   35.048  1051.19   35.048  1051.19   35.048  324.031   5.4115  324.031   5.4115 0.000000 0.000000 
1 1 1    1    0   21 o  292.416   3.6254  855.718   21.195  855.718   21.195  855.718   21.195  292.416   3.6254  292.416   3.6254 -0.000000 0.000000 
1 1 1    1    0   23 o  175.400   2.9872  307.990   10.472  307.990   10.472  307.990   10.472  175.400   2.9872  175.400   2.9872 0.000000 0.000000 
1 1 1    1    0   25 o  325.959   3.9957  1063.59   26.040  1063.59   26.040  1063.59   26.040  325.959   3.9957  325.959   3.9957 0.000000 0.000000 
1 1 1    1    0   27 o   45.334   5.8026   21.598   5.1223   21.598   5.1223   21.598   5.1223   45.334   5.8026   45.334   5.8026 0.000000 0.000000 
1 1 1    1    0   29 o   79.729   3.8324   64.106   6.0808   64.106   6.0808   64.106   6.0808   79.729   3.8324   79.729   3.8324 -0.000000 0.000000 
1 1 1    1    0   31 o  178.159   3.2023  318.339   11.402  318.339   11.402  318.339   11.402  178.159   3.2023  178.159   3.2023 -0.000000 0.000000 
1 1 1    1    0   33 o  139.097   3.2829  194.355   9.1214  194.355   9.1214  194.355   9.1214  139.097   3.2829  139.097   3.2829 -0.000000 0.000000 
1 1 1    1    0   35 o   50.612   5.6650   26.837   5.6101   26.837   5.6101   26.837   5.6101   50.612   5.6650   50.612   5.6650 0.000000 0.000000 
1 1 1    1    0   37 o   24.602   12.454   9.5452   7.5448   9.5452   7.5448   9.5452   7.5448   24.602   12.454   24.602   12.454 -0.000000 0.000000 
1 1 1    1    0   39 o   9.6545   6.9524  -7.7324   5.8404  -7.7324   5.8404  -7.7324   5.8404   9.6545   6.9524   9.6545   6.9524 -0.000000 0.000000 
1 1 1    1    0   41 o   15.498   9.6571   2.5168   5.8958   2.5168   5.8958   2.5168   5.8958   15.498   9.6571   15.498   9.6571 0.000000 0.000000 
1 1 1    1    0   43 o   30.724   10.839   13.268   6.0361   13.268   6.0361   13.268   6.0361   30.724   10.839   30.724   10.839 0.000000 0.000000 
1 1 1    1    0   45 o   14.478   8.8582   3.4076   4.7850   3.4076   4.7850   3.4076   4.7850   14.478   8.8582   14.478   8.8582 0.000000 0.000000 
1 1 1    1    1    0 o  480.480   4.9498  2310.21   47.554  2310.21   47.554  2310.21   47.554  480.480   4.9498  480.480   4.9498 0.000000 0.000000 
1 1 1    1    1    2 o   43.403   0.9888   18.704   0.8165   18.411   1.0058   19.273   1.3984   42.907   1.1721   43.899   1.5928 -0.9923630 1.977548 
1 1 1    1    1    4 o  615.298   5.5035  3812.32   64.454  3861.01   79.997  3722.23  108.816  621.067   6.4403  609.529   8.9263 11.53796 11.00704 
1 1 1    1    1    6 o  118.738   1.4872  141.434   3.3882  142.556   4.2403  139.450   5.6351  119.394   1.7758  118.083   2.3861 1.310600 2.974341 
1 1 1    1    1    8 o  1095.01   11.330 12040.19  248.085 12176.77  355.009 11909.83  346.825  1101.04   16.121  1088.97   15.925 12.07690 22.66037 
1 1 1    1    1   10 o  589.314   5.0843  3438.32   51.066  3403.34   58.373  3552.39  105.414  583.197   5.0046  595.430   8.8519 -12.23279 10.16868 
1 1 1    1    1   12 o  486.422   4.5105  2368.97   41.298  2365.26   50.476  2376.47   71.823  486.014   5.1929  486.831   7.3766 -0.8173218 9.021080 
1 1 1    1    1   14 o  135.335   2.0685  180.437   5.2638  175.280   6.3860  191.367   9.2966  132.374   2.4121  138.296   3.3611 -5.922028 4.137095 
1 1 1    1    1   16 o  209.917   2.4907  444.883   9.9968  455.143   12.507  426.734   16.635  213.312   2.9317  206.522   4.0273 6.789520 4.981389 
1 1 1    1    1   18 o  495.671   4.7267  2419.24   43.143  2358.81   51.445  2562.50   79.207  485.509   5.2980  505.834   7.8294 -20.32425 9.453469 
1 1 1    1    1   20 o  221.156   3.0698  488.698   13.568  514.395   19.589  465.003   18.811  226.737   4.3198  215.575   4.3629 11.16151 6.139632 
1 1 1    1    1   22 o   89.467   2.6846   78.908   4.5100   76.719   5.4656   83.577   7.9839   87.564   3.1209   91.369   4.3691 -3.804413 5.369247 
1 1 1    1    1   24 o  183.946   2.6397  343.073   9.2869  354.682   11.659  322.922   15.361  188.281   3.0962  179.611   4.2761 8.669830 5.279360 
1 1 1    1    1   26 o  398.361   4.6342  1590.32   36.922  1590.32   36.922  ?   ?   398.361   4.6342  ?   ?       ?      ? 
1 1 1    1    1   28 o  246.086   2.4564  606.931   12.088  613.624   17.276  600.513   16.918  247.411   3.4914  244.760   3.4561 2.651398 4.912731 
1 1 1    1    1   30 o  161.264   2.2324  260.557   7.1951  267.543   10.416  254.182   9.9508  163.324   3.1887  159.203   3.1252 4.120987 4.464811 
1 1 1    1    1   32 o  182.250   2.3157  333.473   8.4386  343.887   12.047  323.441   11.824  185.048   3.2551  179.453   3.2945 5.594772 4.631326 
1 1 1    1    1   34 o  149.184   2.8115  221.173   7.9359  236.958   13.859  213.471   9.6800  152.829   4.5341  145.539   3.3256 7.289719 5.622915 
1 1 1    1    1   36 f  105.101   3.2067  113.618   6.2899  115.686   7.6740  109.385   10.979  106.933   3.5882  103.269   5.3157 3.663979 6.413465 
1 1 1    1    1   38 o   88.305   3.0812   79.407   5.4413   79.790   7.6555   79.015   7.7353   88.532   4.3236   88.077   4.3912 0.4554214 6.162468 
1 1 1    1    1   40 o   99.043   3.0019  100.551   5.9430  100.237   8.2614  100.888   8.5556   98.923   4.1757   99.164   4.3138 -0.2415695 6.003811 
1 1 1    1    1   42 o   37.149   6.1283   16.282   4.4642   16.625   6.5699   15.988   6.0845   37.364   8.9053   36.933   8.4212 0.4317131 12.25650 
1 1 1    1    1   44 o   29.968   6.5357   11.857   4.3015   11.578   5.9426   12.165   6.2344   29.688   9.1265   30.249   9.3579 -0.5607929 13.07150 
1 1 1    1    2    3 o  292.071   2.6759  844.909   14.487  831.260   17.402  875.735   26.152  288.284   3.0182  295.859   4.4196 -7.574554 5.351837 
1 1 1    1    2    5 o  743.293   6.6448  5541.27   93.240  5513.17  160.880  5555.48  114.416  741.661   10.846  744.925   7.6797 -3.263916 13.28951 
1 1 1    1    2    7 o  175.486   1.4807  307.967   5.1967  309.016   7.3851  306.939   7.3138  175.782   2.1007  175.190   2.0874 0.5916138 2.961406 
1 1 1    1    2    9 o  1055.45   9.4419 11183.74  187.984 11173.57  325.138 11188.84  230.396  1054.44   15.418  1056.46   10.904 -2.023926 18.88389 
1 1 1    1    2   11 o  138.936   1.8420  191.464   4.7520  188.790   5.7190  197.428   8.5404  137.389   2.0813  140.484   3.0396 -3.094772 3.683917 
1 1 1    1    2   13 o  209.487   3.8404  439.211   16.090  439.211   16.090  ?   ?   209.487   3.8404  ?   ?       ?      ? 
1 1 1    1    2   15 o  420.632   3.9787  1785.11   31.858  1816.90   39.600  1726.79   53.638  426.066   4.6472  415.197   6.4593 10.86859 7.957331 
1 1 1    1    2   17 o  304.719   3.1444  921.015   17.897  907.081   21.645  951.130   31.821  301.132   3.5940  308.306   5.1606 -7.174316 6.288748 
1 1 1    1    2   19 o  288.108   2.8875  828.409   14.403  826.452   16.619  834.317   28.873  287.453   2.8907  288.763   4.9995 -1.309509 5.775037 
1 1 1    1    2   21 o  303.077   3.6486  919.727   22.112  920.285   31.000  919.148   31.551  303.174   5.1125  302.980   5.2068 0.1941528 7.297156 
1 1 1    1    2   23 o  180.918   2.9483  327.127   10.651  319.587   14.597  335.716   15.578  178.694   4.0843  183.142   4.2529 -4.447174 5.896532 
1 1 1    1    2   25 o  377.630   4.4187  1428.19   33.372  1428.19   33.372  ?   ?   377.630   4.4187  ?   ?       ?      ? 
1 1 1    1    2   27 o  138.905   2.6695  195.305   7.0204  199.499   8.6840  187.391   11.928  141.134   3.0765  136.676   4.3635 4.458115 5.338987 
1 1 1    1    2   29 o   68.415   3.9800   46.976   5.4459   46.976   5.4459  ?   ?    68.415   3.9800  ?   ?       ?      ? 
1 1 1    1    2   31 o  247.682   2.4918  616.328   12.341  624.683   17.670  608.372   17.243  249.313   3.5438  246.051   3.5041 3.262711 4.983678 
1 1 1    1    2   33 o  236.641   3.0165  565.347   13.594  566.455   23.057  564.756   16.831  236.460   4.8754  236.823   3.5535 -0.3639526 6.032981 
1 1 1    1    2   35 o   74.915   3.6742   52.874   5.1480   45.928   6.1168   69.744   9.5321   67.282   4.5457   82.548   5.7737 -15.26607 7.348401 
1 1 1    1    2   37 o   80.676   3.0995   66.066   4.9973   69.727   7.2092   62.679   6.9332   82.835   4.3515   78.518   4.4151 4.316811 6.199088 
1 1 1    1    2   39 o  102.632   2.9303  107.464   6.0127  108.816   8.4255  106.061   8.5833  103.322   4.0773  101.941   4.2099 1.380486 5.860663 
1 1 1    1    2   41 o   20.625   5.6714  -2.7096   4.3082 -12.9152   5.8110   9.7464   6.4198   12.312   6.1168   28.939   9.5522 -16.62662 11.34282 
1 1 1    1    2   43 o   49.715   5.8612   27.672   5.4058   30.235   9.2744   26.354   6.6529   50.226   9.5764   49.204   6.7605 1.022625 11.72230 
1 1 1    1    2   45 o   32.750   7.9519   14.467   5.1637   14.467   5.1637  ?   ?    32.750   7.9519  ?   ?       ?      ? 
1 1 1    1    3    0 o  853.380   8.7813  7291.63  149.840  7291.63  149.840  7291.63  149.840  853.380   8.7813  853.380   8.7813 -0.000000 0.000000 
1 1 1    1    3    2 o  106.316   1.3703  112.824   2.9106  108.412   4.0041  117.766   4.2381  104.117   1.9229  108.516   1.9528 -4.399025 2.740608 
1 1 1    1    3    4 o  396.827   3.5936  1569.24   26.662  1593.10   47.126  1558.01   32.335  399.002   5.9054  394.652   4.0966 4.349884 7.187260 
1 1 1    1    3    6 o  689.910   5.0361  4763.73   69.489  4747.68   97.943  4780.01   98.604  688.741   7.1103  691.080   7.1340 -2.338867 10.07227 
1 1 1    1    3    8 o  343.706   3.1604  1183.83   20.595  1175.36   35.211  1188.23   25.392  342.750   5.1365  344.663   3.6836 -1.913055 6.320785 
1 1 1    1    3   10 o  508.668   3.7853  2589.81   38.509  2586.92   54.434  2592.70   54.485  508.385   5.3536  508.952   5.3527 -0.5671692 7.570534 
1 1 1    1    3   12 o  417.378   4.5221  1745.81   37.745  1758.47   53.839  1733.57   52.932  418.862   6.4268  415.895   6.3636 2.967316 9.044293 
1 1 1    1    3   14 o  212.495   2.3271  452.565   9.3700  454.273   11.545  449.267   16.039  213.101   2.7088  211.889   3.7848 1.211624 4.654281 
1 1 1    1    3   16 o  265.893   3.1961  707.444   16.988  709.233   23.678  705.546   24.388  266.242   4.4466  265.545   4.5921 0.6977539 6.392180 
1 1 1    1    3   18 o  562.496   5.2190  3168.11   55.309  3168.09   67.688  3168.15   95.945  562.615   6.0155  562.376   8.5303 0.2393188 10.43804 
1 1 1    1    3   20 o  662.662   6.0953  4397.62   75.984  4386.65   92.804  4419.93  132.347  661.717   7.0123  663.608   9.9718 -1.890747 12.19052 
1 1 1    1    3   22 o  245.293   2.8182  604.828   13.031  610.076   15.992  594.455   22.482  246.922   3.2383  243.665   4.6133 3.257858 5.636362 
1 1 1    1    3   24 o  188.727   2.4713  356.387   8.1251  356.337   9.4098  356.531   16.109  188.735   2.4929  188.720   4.2679 0.1490784E-01 4.942611 
1 1 1    1    3   26 o  249.871   4.8440   0.0000   0.0000  ?   ?   625.997   24.208  ?   ?   249.871   4.8440      ?      ? 
1 1 1    1    3   28 o  275.447   3.7067  762.644   20.402  771.188   29.536  754.846   28.216  276.895   5.3334  274.000   5.1490 2.895447 7.413301 
1 1 1    1    3   30 o  104.949   2.8037  111.413   5.5848  113.160   6.9166  108.140   9.4667  106.216   3.2559  103.682   4.5653 2.534134 5.607367 
1 1 1    1    3   32 o  149.406   2.6756  227.046   7.7129  214.654   12.511  234.644   9.7959  145.956   4.2859  152.856   3.2043 -6.900162 5.351285 
1 1 1    1    3   34 f  148.198   2.8398  224.037   7.9754  228.560   9.8768  215.561   13.520  150.634   3.2784  145.762   4.6378 4.872849 5.679533 
1 1 1    1    3   36 o   60.006   4.4274   34.133   4.9936   28.689   5.9507   47.092   9.1816   52.804   5.6347   67.209   6.8306 -14.40551 8.854784 
1 1 1    1    3   38 o   32.883   6.1757   11.954   4.1737   14.327   5.9795   9.6985   5.8283   36.001   8.4420   29.764   9.0161 6.237514 12.35138 
1 1 1    1    3   40 o  121.292   2.7764  150.548   6.7344  153.083   9.6130  148.105   9.4371  122.291   3.9304  120.292   3.9226 1.999184 5.552858 
1 1 1    1    3   42 o   30.262   6.5307   11.757   5.0680   1.9796   8.4779   17.194   6.3219   22.593   9.8832   37.930   8.5396 -15.33692 13.06149 
1 1 1    1    3   44 o   20.687   8.4924   3.8694   5.6289   3.8694   5.6289  ?   ?    20.687   8.4924  ?   ?       ?      ? 
1 1 1    1    4    1 o  369.585   2.7495  1366.05   20.320  1351.01   28.435  1381.75   29.048  367.506   3.8687  371.663   3.9079 -4.157379 5.498953 
1 1 1    1    4    3 o  303.035   2.2576  918.465   13.683  920.118   19.410  916.831   19.290  303.306   3.1998  302.764   3.1857 0.5419617 4.515235 
1 1 1    1    4    5 o  637.218   4.6481  4062.81   59.230  4025.87   83.015  4101.12   84.533  634.270   6.5441  640.166   6.6024 -5.895813 9.296103 
1 1 1    1    4    7 o  492.564   5.1292   0.0000   0.0000  ?   ?   2427.39   50.529  ?   ?   492.564   5.1292      ?      ? 
1 1 1    1    4    9 o  245.302   1.9518  601.837   9.5752  604.496   13.613  599.233   13.471  245.838   2.7687  244.766   2.7518 1.072159 3.903597 
1 1 1    1    4   11 o  178.699   2.0042  323.710   6.8579  334.997   8.6244  304.299   11.310  183.003   2.3564  174.394   3.2426 8.608887 4.008328 
1 1 1    1    4   13 o  288.925   3.2955  835.235   19.043  835.235   19.043  ?   ?   288.925   3.2955  ?   ?       ?      ? 
1 1 1    1    4   15 o  192.101   2.1754  371.195   8.0473  361.438   13.229  376.927   10.139  190.077   3.4799  194.124   2.6115 -4.047043 4.350816 
1 1 1    1    4   17 o  475.892   4.4663  2279.41   40.316  2227.20   68.578  2306.98   49.838  471.630   7.2703  480.154   5.1898 -8.523651 8.932629 
1 1 1    1    4   19 f  384.732   3.0437  1480.82   23.419  1469.01   32.933  1492.90   33.309  383.180   4.2973  386.284   4.3115 -3.103699 6.087349 
1 1 1    1    4   21 o  319.760   3.7681  1021.42   24.046  985.972   32.747  1062.91   35.423  313.765   5.2184  325.755   5.4370 -11.99020 7.536157 
1 1 1    1    4   23 o  506.634   4.7799  2592.34   46.112  2638.57   57.340  2507.73   77.581  513.262   5.5859  500.006   7.7580 13.25604 9.559703 
1 1 1    1    4   25 o  114.617   2.6873  132.231   5.6727  133.333   6.8197  129.755   10.220  115.426   2.9542  113.809   4.4899 1.616661 5.374596 
1 1 1    1    4   27 f  277.732   3.1320  779.287   16.493  790.766   20.397  757.607   28.032  280.869   3.6310  274.596   5.1042 6.272797 6.263935 
1 1 1    1    4   29 o   47.047   5.5837   23.073   5.0702   21.304   7.5887   24.500   6.8144   44.937   8.7561   49.158   6.9312 -4.220306 11.16737 
1 1 1    1    4   31 o   71.871   3.2564   51.475   4.4400   50.166   5.4417   54.082   7.6794   70.613   3.8532   73.128   5.2506 -2.514763 6.512775 
1 1 1    1    4   33 o  163.519   2.7881  269.331   8.6327  267.969   10.610  271.999   14.848  163.160   3.2515  163.878   4.5301 -0.7181091 5.576198 
1 1 1    1    4   35 o  164.464   2.4092  272.978   7.9236  277.464   11.200  268.484   11.211  165.829   3.3770  163.098   3.4369 2.731674 4.818399 
1 1 1    1    4   37 o   47.486   4.6783   23.473   4.4376   24.161   6.1901   22.745   6.3651   48.258   6.4135   46.714   6.8128 1.543900 9.356635 
1 1 1    1    4   39 o   39.174   7.1133   16.160   5.2043   22.908   9.7805   13.495   6.1467   43.867   11.126   34.481   8.8654 9.386467 14.22651 
1 1 1    1    4   41 o   55.653   5.2587   32.981   5.4406   35.914   9.7929   31.672   6.5434   56.592   8.6522   54.714   5.9797 1.877838 10.51746 
1 1 1    1    4   43 o   16.868   7.7412  -2.3417   5.9811  -2.3417   5.9811  ?   ?    16.868   7.7412  ?   ?       ?      ? 
1 1 1    1    4   45 f   21.028   5.7105   4.5552   3.7074   8.5691   5.1367   0.1910   5.3561   25.212   8.5445   16.844   7.5783 8.367970 11.42098 
1 1 1    1    5    0 o  296.078   3.1961  877.005   18.921  877.005   18.921  877.005   18.921  296.078   3.1961  296.078   3.1961 -0.000000 0.000000 
1 1 1    1    5    2 o  329.199   3.4898  1083.73   22.969  1067.74   32.003  1100.72   32.986  326.696   4.8980  331.702   4.9723 -5.005829 6.979528 
1 1 1    1    5    4 o  187.145   1.4864  350.130   5.5616  355.084   7.9883  345.469   7.7478  188.430   2.1197  185.861   2.0843 2.568420 2.972772 
1 1 1    1    5    6 o  462.793   4.1592  2140.88   36.288  2150.21   62.942  2136.23   44.412  463.497   6.7899  462.091   4.8055 1.406067 8.318372 
1 1 1    1    5    8 o  566.459   4.1632  3211.93   47.166  3206.71   66.612  3217.18   66.795  565.998   5.8844  566.920   5.8910 -0.9221191 8.326500 
1 1 1    1    5   10 o  196.983   2.0728  388.859   7.6744  390.158   9.3775  386.225   13.354  197.497   2.3741  196.470   3.3986 1.026733 4.145658 
1 1 1    1    5   12 o  322.742   3.0983  1041.64   18.793  1039.62   22.931  1045.76   32.794  322.323   3.5572  323.161   5.0740 -0.8379211 6.196643 
1 1 1    1    5   14 f  337.078   3.2038  1142.97   20.644  1116.87   34.540  1157.47   25.748  334.030   5.1702  340.126   3.7851 -6.095917 6.407643 
1 1 1    1    5   16 o  109.571   1.6307  120.068   3.5734  118.706   5.0366  121.449   5.0706  108.945   2.3115  110.197   2.3007 -1.251579 3.261353 
1 1 1    1    5   18 o  348.939   3.4590  1210.28   22.443  1239.84   40.168  1196.86   27.061  351.983   5.7060  345.896   3.9117 6.086334 6.918071 
1 1 1    1    5   20 o  139.791   1.8305  195.346   5.1158  190.734   7.1171  200.276   7.3587  138.085   2.5771  141.497   2.6003 -3.411728 3.661005 
1 1 1    1    5   22 o  433.488   3.4109  1881.19   29.569  1894.64   42.121  1868.13   41.520  435.013   4.8414  431.963   4.8059 3.049866 6.821737 
1 1 1    1    5   24 o  129.357   2.5588  169.103   6.1348  171.875   7.4285  163.158   10.879  131.064   2.8339  127.651   4.2613 3.413055 5.117597 
1 1 1    1    5   26 o  228.661   3.2207  523.668   14.729  523.668   14.729  ?   ?   228.661   3.2207  ?   ?       ?      ? 
1 1 1    1    5   28 o  324.501   3.4540  1067.34   21.295  1088.46   26.432  1028.27   35.946  329.374   4.0125  319.629   5.6231 9.744995 6.907925 
1 1 1    1    5   30 o  116.532   2.7529  137.014   6.0512  138.054   7.4304  134.966   10.427  117.294   3.1674  115.771   4.5035 1.522812 5.505815 
1 1 1    1    5   32 o  146.901   2.7168  215.824   7.5612  212.699   9.2761  222.011   13.052  145.488   3.1879  148.314   4.4002 -2.826141 5.433693 
1 1 1    1    5   34 o  101.888   3.1380  106.436   6.0053  109.100   7.3813  101.220   10.328  104.029   3.5478   99.747   5.1771 4.281075 6.276033 
1 1 1    1    5   36 o   87.870   3.5709   80.458   5.8935   83.731   7.2814   74.241   10.036   90.867   4.0066   84.873   5.9121 5.994431 7.141833 
1 1 1    1    5   38 o   59.477   4.1163   36.894   4.8275   43.544   6.8024   30.147   6.8521   65.115   5.2233   53.839   6.3635 11.27617 8.232677 
1 1 1    1    5   40 o   30.950   7.2945   9.9972   5.0598   16.752   9.0476   6.9233   6.1034   36.386   11.277   25.514   9.2563 10.87167 14.58905 
1 1 1    1    5   42 o   26.283   6.6379   8.1565   4.4040   6.8726   5.9117   9.7575   6.6017   24.592   9.0888   27.974   9.6769 -3.382421 13.27586 
1 1 1    1    5   44 o   14.523   4.8495  -4.0920   3.8159  -8.4261   5.6882  -0.5454   5.1456   12.959   6.3708   16.088   7.3134 -3.128599 9.699081 
1 1 1    1    6    1 o  264.104   2.9255   0.0000   0.0000  ?   ?   697.610   15.452  ?   ?   264.104   2.9255      ?      ? 
1 1 1    1    6    3 o  448.773   4.6876   0.0000   0.0000  ?   ?   2014.77   42.074  ?   ?   448.773   4.6876      ?      ? 
1 1 1    1    6    5 o  123.378   1.3900  152.527   3.2557  151.304   5.5506  153.168   4.0199  122.999   2.2564  123.758   1.6241 -0.7587738 2.780079 
1 1 1    1    6    7 o  101.313   1.0930  102.222   2.2095  109.005   3.2642   96.487   3.0016  104.401   1.5633   98.224   1.5279 6.177223 2.185959 
1 1 1    1    6    9 o  350.520   3.2441  1235.22   21.555  1246.70   26.608  1213.29   36.765  352.961   3.7692  348.079   5.2811 4.881714 6.488231 
1 1 1    1    6   11 o  218.087   1.8137  475.321   7.9059  488.318   11.437  463.425   10.941  220.939   2.5882  215.236   2.5417 5.703690 3.627496 
1 1 1    1    6   13 o  379.004   4.0772  1437.57   30.896  1468.42   44.376  1408.56   43.043  382.945   5.7940  375.064   5.7381 7.881927 8.154488 
1 1 1    1    6   15 o  222.198   1.9553  493.396   8.6836  483.085   12.020  504.654   12.559  219.772   2.7346  224.624   2.7955 -4.851715 3.910614 
1 1 1    1    6   17 o  260.749   3.1370   0.0000   0.0000  ?   ?   680.051   16.359  ?   ?   260.749   3.1370      ?      ? 
1 1 1    1    6   19 o  168.572   1.8463  284.187   6.2239  279.952   8.7297  288.566   8.8761  167.294   2.6091  169.849   2.6129 -2.554199 3.692524 
1 1 1    1    6   21 o  268.356   2.8505  720.543   14.490  721.636   24.873  719.982   17.828  268.471   4.6323  268.241   3.3232 0.2292175 5.701055 
1 1 1    1    6   23 o  113.252   2.0422  128.332   4.6252  127.669   6.5810  128.979   6.5017  112.962   2.9129  113.541   2.8631 -0.5793228 4.084454 
1 1 1    1    6   25 o  143.497   2.5326  207.816   6.8294  211.011   8.3702  201.451   11.812  145.196   2.8824  141.798   4.1652 3.398148 5.065259 
1 1 1    1    6   27 o  175.117   2.6136  309.019   8.6157  312.030   10.563  303.033   14.893  176.482   2.9925  173.752   4.2857 2.729675 5.227131 
1 1 1    1    6   29 o  157.782   2.6695  245.020   7.7522  237.665   9.2312  262.616   14.279  153.964   2.9978  161.600   4.4179 -7.635590 5.338993 
1 1 1    1    6   31 o   42.962   5.1383   20.714   3.8582   23.255   4.6960   15.434   6.7679   47.993   4.8924   37.932   9.0373 10.06142 10.27662 
1 1 1    1    6   33 o   22.788   6.2076   3.9848   3.9050   4.7780   4.7746   2.3825   6.7861   22.867   8.1976   22.710   9.3240 0.1570759 12.41522 
1 1 1    1    6   35 o  115.057   3.1424  130.509   6.8065  122.811   8.2222  147.272   12.133  110.131   3.7329  119.982   5.0562 -9.851196 6.284887 
1 1 1    1    6   37 o   34.625   8.7695   13.367   6.0823   13.367   6.0823  ?   ?    34.625   8.7695  ?   ?       ?      ? 
1 1 1    1    6   39 o   47.996   4.9953   24.845   4.6368   20.841   6.4988   28.998   6.6176   43.470   7.7539   52.522   6.2998 -9.052155 9.990526 
1 1 1    1    6   41 o   25.638   6.3884   6.6384   4.3136   10.456   6.0758   2.7586   6.1253   29.903   9.2355   21.373   8.8291 8.530319 12.77684 
1 1 1    1    6   43 o   26.963   6.2747   9.1767   4.0981   5.7623   5.6992   12.832   5.8971   22.625   8.7857   31.301   8.9609 -8.676037 12.54933 
1 1 1    1    7    0 o  134.506   1.9609  181.040   5.2724  181.040   5.2724  181.040   5.2724  134.506   1.9609  134.506   1.9609 -0.000000 0.000000 
1 1 1    1    7    2 f  126.300   1.8286  159.501   4.6179  157.900   6.4463  161.189   6.6184  125.649   2.5652  126.951   2.6067 -1.301666 3.657183 
1 1 1    1    7    4 o   86.843   1.1463   75.334   1.9895   71.512   2.7652   79.436   2.8645   84.562   1.6350   89.124   1.6070 -4.562332 2.292569 
1 1 1    1    7    6 o  281.672   2.1596  793.524   12.163  800.517   17.403  786.847   17.007  282.884   3.0761  280.460   3.0319 2.424164 4.319129 
1 1 1    1    7    8 o  333.375   3.1068  1106.94   19.356  1096.98   23.454  1128.21   34.273  331.096   3.5419  335.655   5.1054 -4.559845 6.213684 
1 1 1    1    7   10 o  168.163   1.5023  282.827   5.0522  280.619   7.0947  285.100   7.1963  167.497   2.1178  168.829   2.1313 -1.331711 3.004586 
1 1 1    1    7   12 o  211.147   2.5323  445.945   10.694  445.945   10.694  ?   ?   211.147   2.5323  ?   ?       ?      ? 
1 1 1    1    7   14 o   47.528   1.9724   22.559   1.8733   21.747   2.5851   23.457   2.7183   46.629   2.7720   48.428   2.8066 -1.798611 3.944733 
1 1 1    1    7   16 o  112.684   2.2385  126.991   5.0449  126.991   5.0449  ?   ?   112.684   2.2385  ?   ?       ?      ? 
1 1 1    1    7   18 o   81.141   2.5275   65.365   3.7038   67.040   6.9785   64.708   4.3701   81.851   4.2629   80.430   2.7167 1.421028 5.054969 
1 1 1    1    7   20 o  109.437   1.8457  119.761   4.0382  115.250   5.6523  124.465   5.7713  107.332   2.6331  111.542   2.5871 -4.209496 3.691333 
1 1 1    1    7   22 o  232.377   2.2140  540.107   10.288  548.112   14.733  532.489   14.371  234.056   3.1473  230.698   3.1148 3.358521 4.428013 
1 1 1    1    7   24 o  171.770   2.0344  295.193   6.9874  291.308   9.7612  299.276   10.007  170.612   2.8606  172.928   2.8933 -2.316086 4.068703 
1 1 1    1    7   26 o  127.272   2.5293  160.679   6.1030  157.183   7.4788  167.647   10.559  125.268   2.9851  129.277   4.0838 -4.008560 5.058540 
1 1 1    1    7   28 o   73.527   2.5497   54.272   3.7493   53.723   5.2994   54.823   5.3053   73.153   3.6221   73.901   3.5895 -0.7480164 5.099409 
1 1 1    1    7   30 o   51.237   4.7824   26.771   4.8925   28.555   6.9236   24.992   6.9145   52.975   6.5347   49.500   6.9844 3.475689 9.564745 
1 1 1    1    7   32 o   73.215   3.3684   54.729   4.7691   55.936   6.0597   52.766   7.7303   74.417   4.0715   72.013   5.3673 2.403419 6.736806 
1 1 1    1    7   34 o   47.917   5.1687   24.225   4.3648   24.268   5.1990   24.124   8.0339   48.743   5.3331   47.091   8.8556 1.651573 10.33749 
1 1 1    1    7   36 o  103.483   3.3098  104.119   6.3940   95.973   7.6373  123.209   11.691   97.315   3.9240  109.650   5.3312 -12.33499 6.619654 
1 1 1    1    7   38 o   20.079   6.3397  -1.2350   4.9995  -0.0484   6.0816  -3.7083   8.7802   19.366   8.4213   20.792   9.4789 -1.425663 12.67944 
1 1 1    1    7   40 o   35.471   7.1260   12.441   4.9648   8.2352   5.7903   24.118   9.6478   26.986   9.0718   43.955   10.992 -16.96924 14.25209 
1 1 1    1    7   42 o   21.368   5.8520   2.3231   4.0952   8.1306   5.6712  -4.0046   5.9198   26.639   8.9780   16.097   7.5085 10.54202 11.70392 
1 1 1    1    7   44 o   18.943   5.5735   3.6707   3.5386   5.6026   5.0838   1.8550   4.9285   20.761   8.2349   17.124   7.5129 3.636993 11.14703 
1 1 1    1    8    1 o  173.941   1.9453  299.880   6.3925  310.939   11.127  294.432   7.8100  176.306   3.1555  171.576   2.2760 4.730164 3.890684 
1 1 1    1    8    3 o  249.843   2.8224  624.145   14.094  612.498   19.529  636.806   20.362  247.414   3.9466  252.273   4.0357 -4.858307 5.644731 
1 1 1    1    8    5 o  394.339   3.6246  1561.46   27.056  1570.98   33.322  1543.05   46.351  396.189   4.2053  392.489   5.9048 3.699707 7.249223 
1 1 1    1    8    7 o  132.924   1.6145  178.165   4.0626  181.263   5.0185  172.275   6.9201  134.621   1.8639  131.228   2.6367 3.392883 3.228968 
1 1 1    1    8    9 o  282.523   2.6969  799.739   14.362  801.654   17.594  795.915   24.862  283.066   3.1078  281.981   4.4084 1.084869 5.393748 
1 1 1    1    8   11 o  153.964   1.7689  240.238   5.2239  248.816   6.5850  225.674   8.5803  157.726   2.0875  150.201   2.8563 7.524933 3.537791 
1 1 1    1    8   13 o  182.268   1.6593  332.232   6.0484  335.850   8.6010  328.692   8.5071  183.250   2.3468  181.286   2.3463 1.963425 3.318538 
1 1 1    1    8   15 o  397.124   3.0454  1577.75   24.188  1580.85   34.269  1574.68   34.144  397.512   4.3105  396.735   4.3031 0.7774048 6.090711 
1 1 1    1    8   17 o  249.665   2.7194  613.399   12.403  648.680   23.085  599.083   14.705  254.606   4.5336  244.725   3.0044 9.880493 5.438736 
1 1 1    1    8   19 o  191.646   1.9216  366.803   7.3570  354.714   10.114  380.389   10.722  188.299   2.6856  194.993   2.7492 -6.694016 3.843222 
1 1 1    1    8   21 o  177.416   2.3229  318.101   7.9716  302.077   12.875  328.063   10.152  173.743   3.7051  181.089   2.8029 -7.346268 4.645855 
1 1 1    1    8   23 o  270.586   2.4134  732.528   13.056  720.354   18.167  745.531   18.776  268.264   3.3861  272.908   3.4399 -4.643555 4.826884 
1 1 1    1    8   25 o  108.995   2.5981  121.474   5.3668  127.153   6.6936  111.253   8.9800  112.677   2.9703  105.313   4.2635 7.363960 5.196126 
1 1 1    1    8   27 o   70.890   2.5691   50.404   3.6421   50.385   5.1908   50.423   5.1115   70.875   3.6619   70.905   3.6045 -0.3002167E-01 5.138295 
1 1 1    1    8   29 o   27.227   4.5758   6.8270   3.0378   14.610   4.4112  -0.1932   4.1895   37.980   5.8073   16.473   7.0731 21.50673 9.151689 
1 1 1    1    8   31 o   50.359   6.9182   0.0000   0.0000  ?   ?    25.969   6.9679  ?   ?    50.359   6.9182      ?      ? 
1 1 1    1    8   33 o   24.064   6.5736   3.3600   4.8699   7.8200   6.5258  -2.2451   7.3158   28.041   9.6288   20.086   8.9520 7.954878 13.14727 
1 1 1    1    8   35 o   62.930   4.3475   40.037   5.1241   38.474   6.1885   43.446   9.1382   61.348   5.0438   64.511   7.0826 -3.163692 8.694994 
1 1 1    1    8   37 o   77.634   4.6707   63.039   7.2079   65.009   9.7769   60.695   10.668   79.167   6.1749   76.102   7.0093 3.065125 9.341310 
1 1 1    1    8   39 o   79.362   4.3278   70.750   6.3074   79.473   7.8840   55.239   10.513   87.646   4.4976   71.078   7.3953 16.56849 8.655587 
1 1 1    1    8   41 o   23.430   6.9582   3.4370   5.9115   8.5250   7.9218  -2.9571   8.8805   26.860   10.373   19.999   9.2772 6.861582 13.91634 
1 1 1    1    8   43 o   21.903   6.4347   2.7682   4.4372  -0.6443   5.3227   10.542   8.0337   16.522   7.4875   27.284   10.467 -10.76194 12.86944 
1 1 1    1    9    0 o  151.988   3.0410  231.334   9.2356  231.334   9.2356  231.334   9.2356  151.988   3.0410  151.988   3.0410 0.000000 0.000000 
1 1 1    1    9    2 o  280.401   3.1482  784.916   17.622  821.171   25.907  753.696   24.040  286.406   4.5227  274.396   4.3806 12.00980 6.296372 
1 1 1    1    9    4 o  173.848   2.1920  302.334   7.6194  304.854   10.919  299.943   10.638  174.553   3.1277  173.143   3.0719 1.409790 4.383953 
1 1 1    1    9    6 o   46.777   1.9879   22.716   1.7570   24.842   2.2168   19.124   2.8814   49.835   2.2241   43.718   3.2954 6.117264 3.975711 
1 1 1    1    9    8 o  124.870   1.5755  156.475   3.7735  157.802   4.7210  154.129   6.2794  125.609   1.8793  124.130   2.5293 1.478546 3.151065 
1 1 1    1    9   10 o  324.851   2.4948  1055.45   16.205  1042.33   22.643  1069.23   23.202  322.782   3.5075  326.919   3.5486 -4.137115 4.989520 
1 1 1    1    9   12 o  136.425   1.4431  186.022   3.9364  191.441   5.6483  180.905   5.4889  138.355   2.0412  134.494   2.0406 3.861130 2.886249 
1 1 1    1    9   14 o  294.000   2.3414  864.349   13.764  854.555   19.219  874.663   19.721  292.291   3.2876  295.708   3.3346 -3.417786 4.682709 
1 1 1    1    9   16 o  101.198   2.2813  103.793   4.1522   99.346   7.7409  105.590   4.9198   99.648   3.8841  102.747   2.3941 -3.098854 4.562698 
1 1 1    1    9   18 o  262.855   2.2417  691.307   11.785  687.544   16.631  695.103   16.702  262.136   3.1722  263.574   3.1684 -1.437256 4.483494 
1 1 1    1    9   20 o  251.947   2.6649  636.611   12.859  630.402   21.497  640.070   16.047  250.962   4.2829  252.932   3.1722 -1.969818 5.329775 
1 1 1    1    9   22 o  264.597   2.3568  700.450   12.469  712.812   17.872  688.723   17.406  266.870   3.3484  262.324   3.3176 4.545959 4.713631 
1 1 1    1    9   24 o   41.624   3.7890   17.419   3.1509   18.037   4.4127   16.776   4.5008   42.383   5.2057   40.865   5.5070 1.518353 7.578027 
1 1 1    1    9   26 o  176.465   2.5827  310.467   8.4907  307.403   10.259  317.128   15.127  175.176   2.9282  177.753   4.2551 -2.576935 5.165340 
1 1 1    1    9   28 o  105.449   2.1879  111.544   4.6133  112.868   6.4836  110.186   6.5655  106.087   3.0558  104.811   3.1321 1.275673 4.375835 
1 1 1    1    9   30 o   66.160   3.5969   43.673   4.3216   45.661   8.0928   42.880   5.1114   67.052   6.0347   65.269   3.9156 1.783005 7.193735 
1 1 1    1    9   32 o   94.217   2.4525   89.459   4.6205   91.266   6.6128   87.735   6.4587   95.145   3.4751   93.289   3.4617 1.855873 4.905068 
1 1 1    1    9   34 o   25.139   6.6764   4.8626   4.2397   3.5055   5.0454   8.1232   7.8209   21.449   8.2793   28.829   10.476 -7.379461 13.35273 
1 1 1    1    9   36 o   69.136   7.0658   0.0000   0.0000  ?   ?    50.101   9.7701  ?   ?    69.136   7.0658      ?      ? 
1 1 1    1    9   38 o   40.605   7.5925   18.195   5.9372   18.195   5.9372  ?   ?    40.605   7.5925  ?   ?       ?      ? 
1 1 1    1    9   40 o   63.223   4.8453   41.666   5.7420   39.006   6.9166   47.566   10.300   60.812   5.6868   65.633   7.8466 -4.820572 9.690700 
1 1 1    1    9   42 o   31.235   7.2540   11.039   5.1421   5.8943   6.1379   23.151   9.4172   22.948   9.0654   39.521   11.327 -16.57231 14.50801 
1 1 1    1   10    1 o  148.909   2.2383  221.376   6.6473  215.788   9.0201  228.017   9.8340  146.859   3.0710  150.958   3.2572 -4.099075 4.476634 
1 1 1    1   10    3 o  261.518   2.6030  675.509   12.677  708.663   22.751  660.578   15.267  266.079   4.2752  256.957   2.9708 9.122009 5.206059 
1 1 1    1   10    7 o  289.381   2.2696  837.657   13.134  844.859   18.736  830.698   18.417  290.604   3.2237  288.159   3.1956 2.444672 4.539135 
1 1 1    1   10    9 o  268.895   2.1316  723.230   11.463  724.409   16.269  722.068   16.155  269.112   3.0227  268.677   3.0065 0.4346924 4.263245 
1 1 1    1   10   11 o  287.000   2.2642  823.877   12.996  826.633   18.430  821.151   18.329  287.477   3.2055  286.522   3.1985 0.9545593 4.528334 
1 1 1    1   10   13 o   79.374   2.1858   63.009   3.4699   63.009   3.4699  ?   ?    79.374   2.1858  ?   ?       ?      ? 
1 1 1    1   10   15 o  132.615   2.1477  177.746   5.1440  171.656   9.5463  180.238   6.1063  130.988   3.6440  134.241   2.2744 -3.252991 4.295495 
1 1 1    1   10   17 o  232.775   2.0470  542.089   9.5296  540.391   13.441  543.804   13.513  232.409   2.8918  233.141   2.8980 -0.7324677 4.093963 
1 1 1    1   10   19 o  179.164   1.8755  321.080   6.7199  318.170   9.4411  324.068   9.5669  178.342   2.6469  179.987   2.6577 -1.645126 3.750899 
1 1 1    1   10   21 o  193.874   2.0021  376.093   7.7631  376.573   10.973  375.613   10.985  193.998   2.8280  193.751   2.8348 0.2476959 4.004210 
1 1 1    1   10   23 o  153.132   1.9575  234.704   5.9940  233.017   8.3847  236.467   8.5721  152.570   2.7478  153.693   2.7887 -1.123108 3.915003 
1 1 1    1   10   25 o   93.941   2.7777   89.181   4.8642   90.367   5.9151   86.705   8.5486   94.967   3.1143   92.914   4.6003 2.053055 5.555312 
1 1 1    1   10   27 o  146.639   2.0384  215.142   5.9716  207.112   8.2148  224.140   8.6961  143.746   2.8574  149.532   2.9078 -5.786240 4.076732 
1 1 1    1   10   29 o  109.021   2.2094  119.224   4.8153  122.965   6.9316  115.734   6.6943  110.672   3.1316  107.370   3.1174 3.301331 4.418713 
1 1 1    1   10   31 o   25.763   5.7079   6.9225   3.2593   7.2199   4.7975   6.6675   4.4416   26.251   8.2267   25.276   7.9146 0.9755974 11.41577 
1 1 1    1   10   33 o   31.673   6.0614   11.849   4.3851   3.3220   7.3077   16.647   5.4818   23.968   9.7304   39.378   7.2305 -15.41043 12.12278 
1 1 1    1   10   35 o   43.830   4.7665   20.012   4.1751   19.367   5.7675   20.722   6.0518   43.103   6.6904   44.558   6.7909 -1.455177 9.533006 
1 1 1    1   10   37 f   22.718   6.2461   2.9809   4.7230   7.9156   5.6658  -8.2582   8.5506   27.077   8.9737   18.359   8.6908 8.718807 12.49229 
1 1 1    1   10   39 o   19.071   8.8826   0.0000   0.0000  ?   ?   -4.9621   8.2471  ?   ?    19.071   8.8826      ?      ? 
1 1 1    1   10   41 o   34.822   7.6805   15.582   6.1490   20.148   8.6440   10.903   8.7490   39.692   10.661   29.952   11.059 9.740019 15.36104 
1 1 1    1   10   43 o   18.703   5.9920   1.4521   4.3385   0.1312   5.1047   4.8887   8.2337   16.106   7.3118   21.300   9.4948 -5.193748 11.98394 
1 1 1    1   11    0 o   19.767   9.1981   5.7342   4.0110   5.7342   4.0110   5.7342   4.0110   19.767   9.1981   19.767   9.1981 0.000000 0.000000 
1 1 1    1   11    2 o  255.218   2.4692  642.823   10.884  669.325   22.076  634.312   12.510  258.614   4.2682  251.823   2.4839 6.790833 4.938337 
1 1 1    1   11    4 o  181.788   2.0594  329.114   7.0666  334.981   12.267  326.200   8.6452  182.985   3.3519  180.590   2.3936 2.394989 4.118811 
1 1 1    1   11    6 o   85.231   1.5066   72.485   2.5646   75.891   3.7487   69.487   3.5163   87.109   2.1517   83.353   2.1093 3.755852 3.013139 
1 1 1    1   11    8 o  359.828   2.7564  1294.89   19.832  1310.92   28.423  1279.68   27.685  361.997   3.9258  357.659   3.8703 4.337494 5.512828 
1 1 1    1   11   10 o  418.371   3.1566  1751.09   26.411  1760.20   37.570  1742.20   37.136  419.445   4.4786  417.296   4.4496 2.148651 6.313172 
1 1 1    1   11   12 o  482.244   4.4337  2332.13   40.340  2314.21   69.647  2341.17   49.487  480.775   7.2432  483.712   5.1153 -2.937012 8.867342 
1 1 1    1   11   14 o  111.488   3.6090  124.356   8.0472  124.356   8.0472  ?   ?   111.488   3.6090  ?   ?       ?      ? 
1 1 1    1   11   16 o   82.525   1.8165   68.288   2.9889   74.176   4.2164   62.340   4.2376   86.111   2.4483   78.939   2.6841 7.171730 3.632937 
1 1 1    1   11   18 o  292.159   2.4146  853.436   14.102  835.330   19.563  873.019   20.346  288.937   3.3853  295.381   3.4440 -6.443451 4.829225 
1 1 1    1   11   20 o  185.590   1.9296  344.618   7.1622  342.343   10.116  346.905   10.141  184.976   2.7345  186.204   2.7232 -1.228668 3.859192 
1 1 1    1   11   22 o  219.173   2.1215  480.916   9.2995  483.746   13.169  478.101   13.134  219.816   2.9955  218.529   3.0050 1.287201 4.243025 
1 1 1    1   11   24 o  136.088   1.9751  185.531   5.3741  187.055   7.5232  183.943   7.6795  136.662   2.7525  135.514   2.8335 1.148041 3.950293 
1 1 1    1   11   26 o  108.481   2.1064  117.695   4.5633  112.737   6.2471  123.367   6.6818  106.041   2.9456  110.921   3.0120 -4.880341 4.212888 
1 1 1    1   11   28 o   66.481   2.7809   44.483   3.6957   42.807   5.2164   46.172   5.2368   65.216   3.9993   67.746   3.8650 -2.529488 5.561712 
1 1 1    1   11   30 o   46.634   5.0891   17.606   4.1173   41.788   8.1533   9.3288   4.7702   63.820   6.3877   29.448   7.9241 34.37150 10.17813 
1 1 1    1   11   32 o   36.775   5.0537   14.469   3.5838   14.571   5.1189   14.372   5.0192   36.890   7.1947   36.659   7.0991 0.2311592 10.10742 
1 1 1    1   11   34 o   55.586   3.8194   32.108   4.1816   26.881   6.0718   36.824   5.7672   51.080   5.9435   60.092   4.7986 -9.012650 7.638813 
1 1 1    1   11   36 o   30.840   8.8368   0.0000   0.0000  ?   ?    10.643   5.7324  ?   ?    30.840   8.8368      ?      ? 
1 1 1    1   11   38 f   21.094   8.4520   3.3863   5.4131   3.3863   5.4131  ?   ?    21.094   8.4520  ?   ?       ?      ? 
1 1 1    1   11   40 o   34.160   6.9738   14.328   4.6941   13.716   5.5135   15.940   8.9487   33.908   8.2066   34.412   11.278 -0.5037079 13.94763 
1 1 1    1   11   42 o   24.046   10.359   0.0000   0.0000  ?   ?    7.7545   9.0392  ?   ?    24.046   10.359      ?      ? 
1 1 1    1   12    1 o  185.967   2.5932  345.847   9.6276  343.888   13.208  348.069   14.063  185.407   3.5620  186.527   3.7696 -1.119644 5.186303 
1 1 1    1   12    3 o  137.845   1.9625  192.560   5.2348  179.641   8.4022  200.757   6.6923  134.012   3.1349  141.678   2.3618 -7.665680 3.925003 
1 1 1    1   12    5 o  408.489   3.8175  1665.71   29.310  1681.82   51.210  1657.87   35.743  409.905   6.2465  407.073   4.3902 2.831360 7.635022 
1 1 1    1   12    7 o  375.857   2.8873  1413.19   21.703  1418.09   30.880  1408.41   30.510  376.500   4.1009  375.213   4.0656 1.286469 5.774686 
1 1 1    1   12    9 o  351.023   3.3225  1233.34   21.976  1231.25   38.100  1234.38   26.902  350.770   5.4308  351.277   3.8292 -0.5068970 6.645052 
1 1 1    1   12   11 o  224.657   1.9217  504.810   8.6339  503.934   12.272  505.670   12.150  224.463   2.7335  224.850   2.7018 -0.3868713 3.843401 
1 1 1    1   12   13 o  484.092   3.6344  2346.07   35.188  2340.23   49.699  2351.93   49.828  483.488   5.1396  484.695   5.1401 -1.207031 7.268851 
1 1 1    1   12   15 o  146.073   1.6656  213.388   4.8654  217.155   6.9481  209.764   6.8154  147.337   2.3579  144.808   2.3532 2.529022 3.331260 
1 1 1    1   12   17 o  218.767   2.3638  475.185   9.8322  490.610   16.870  467.251   12.100  221.416   3.8097  216.117   2.7993 5.298843 4.727561 
1 1 1    1   12   19 o  286.056   2.4027  818.968   13.746  817.642   19.417  820.301   19.463  285.824   3.3966  286.288   3.3992 -0.4641418 4.805368 
1 1 1    1   12   21 o   98.481   1.9886   97.129   3.9146  100.661   5.5254   93.570   5.5469  100.282   2.7549   96.681   2.8687 3.600494 3.977298 
1 1 1    1   12   23 o   76.475   2.2979   58.736   3.5068   61.324   4.8737   55.956   5.0498   78.232   3.1149   74.717   3.3793 3.515480 4.595872 
1 1 1    1   12   25 o   98.487   2.9541   97.255   5.8188   97.255   5.8188  ?   ?    98.487   2.9541  ?   ?       ?      ? 
1 1 1    1   12   27 o   30.438   4.8713   9.6847   3.0784   5.0216   4.3030   14.573   4.4059   22.961   7.8204   37.914   5.8104 -14.95317 9.742666 
1 1 1    1   12   29 o   55.254   3.2165   30.851   3.5504   32.992   5.1177   28.866   4.9297   57.109   4.4807   53.399   4.6159 3.709213 6.432950 
1 1 1    1   12   31 o   80.934   2.6956   66.170   4.3602   65.697   6.2717   66.611   6.0659   80.638   3.8888   81.229   3.7338 -0.5914993 5.391125 
1 1 1    1   12   33 o   37.999   6.4217   15.961   4.6499   15.999   7.8969   15.941   5.7530   37.668   10.222   38.330   7.7755 -0.6618881 12.84344 
1 1 1    1   12   35 o   51.707   4.7149   28.809   4.5377   19.677   6.3916   38.090   6.4432   42.532   7.8053   60.883   5.2915 -18.35080 9.429895 
1 1 1    1   12   37 o   19.676   6.2426  -2.7587   4.7620  -5.4949   5.7331   3.3294   8.5517   15.115   7.1374   24.237   10.244 -9.121766 12.48512 
1 1 1    1   12   39 o   34.371   6.7938   13.405   4.5053   10.989   5.3263   19.479   8.4464   30.163   8.4784   38.579   10.618 -8.415739 13.58757 
1 1 1    1   12   41 o   21.040   6.3283   2.6314   4.2359   0.9862   4.9988   6.8210   7.9772   17.510   7.6248   24.570   10.102 -7.060051 12.65656 
1 1 1    1   13    2 o  337.855   3.8091  1141.95   25.735  1161.27   36.773  1123.40   36.027  340.655   5.3974  335.055   5.3763 5.599792 7.618163 
1 1 1    1   13    4 o  495.036   4.5917  2427.04   42.292  2523.93   75.871  2383.36   50.940  502.038   7.5563  488.035   5.2189 14.00296 9.183397 
1 1 1    1   13    6 o  493.583   4.5613  2423.49   42.064  2480.88   74.592  2396.73   50.935  497.758   7.4928  489.409   5.2037 8.348145 9.122500 
1 1 1    1   13    8 o  468.441   3.5383  2195.66   33.149  2192.49   46.889  2198.82   46.872  468.103   5.0084  468.779   4.9993 -0.6757507 7.076566 
1 1 1    1   13   10 o  130.460   1.5925  170.014   4.1504  174.488   6.0426  166.019   5.7105  132.082   2.2874  128.837   2.2162 3.244522 3.184932 
1 1 1    1   13   12 o  359.539   2.7924  1293.58   20.078  1300.92   28.616  1286.46   28.179  360.543   3.9685  358.536   3.9297 2.007446 5.584898 
1 1 1    1   13   14 o  491.092   3.6983  2414.92   36.317  2439.88   51.990  2391.14   50.752  493.564   5.2668  488.620   5.1934 4.943939 7.396670 
1 1 1    1   13   16 o  212.126   2.3234  447.276   9.3807  459.777   16.044  440.782   11.563  214.346   3.7424  209.907   2.7544 4.439514 4.646774 
1 1 1    1   13   18 o  338.137   2.7120  1144.41   18.338  1130.01   25.663  1159.44   26.213  335.965   3.8193  340.309   3.8513 -4.344391 5.423969 
1 1 1    1   13   20 o   82.459   2.0647   68.022   3.3984   67.301   4.6506   68.848   4.9781   81.993   2.8360   82.925   3.0016 -0.9319534 4.129439 
1 1 1    1   13   22 o   61.408   2.5745   38.247   3.1252   42.283   4.2694   33.587   4.5871   64.954   3.2865   57.862   3.9639 7.092159 5.149083 
1 1 1    1   13   24 o  130.443   2.7181  170.538   7.0911  170.538   7.0911  ?   ?   130.443   2.7181  ?   ?       ?      ? 
1 1 1    1   13   26 o  133.324   1.9765  178.302   5.2698  176.717   7.3976  179.935   7.5088  132.724   2.7869  133.924   2.8034 -1.200256 3.952908 
1 1 1    1   13   28 o  106.862   2.1685  114.462   4.6279  107.229   6.3635  122.583   6.7426  103.285   3.0806  110.438   3.0527 -7.152588 4.336904 
1 1 1    1   13   30 o   63.105   3.9888   37.958   4.5982   47.414   8.8357   34.446   5.3849   67.924   6.5040   58.286   4.6194 9.638615 7.977550 
1 1 1    1   13   32 o   44.964   4.3902   20.827   3.9048   25.269   5.7177   16.945   5.3454   49.541   5.7707   40.387   6.6178 9.154617 8.780411 
1 1 1    1   13   34 o   38.621   5.5599   16.245   4.1491   17.343   5.9971   15.237   5.7463   39.936   7.7861   37.306   7.9388 2.630543 11.11974 
1 1 1    1   13   36 o   17.618   5.4673  -1.9150   3.9673  -6.8066   5.7320   2.5832   5.4967   14.577   6.9744   20.659   8.4216 -6.082430 10.93459 
1 1 1    1   13   38 o   28.620   6.0140   9.4608   4.2674   14.884   5.6245   2.1037   6.5508   36.021   8.0166   21.219   8.9669 14.80146 12.02793 
1 1 1    1   13   40 o   22.275   5.7740   5.6347   3.5082   3.0658   5.2065   7.7710   4.7478   19.574   8.1163   24.977   8.2146 -5.402769 11.54790 
1 1 1    1   14    1 o  227.335   2.5641  522.427   11.244  495.638   18.278  538.740   14.263  222.587   4.1057  232.083   3.0728 -9.496140 5.128244 
1 1 1    1   14    3 o  216.511   4.0636   0.0000   0.0000  ?   ?   468.947   17.596  ?   ?   216.511   4.0636      ?      ? 
1 1 1    1   14    5 o  569.356   6.0530   0.0000   0.0000  ?   ?   3244.68   68.926  ?   ?   569.356   6.0530      ?      ? 
1 1 1    1   14    7 o  458.492   4.9255   0.0000   0.0000  ?   ?   2103.87   45.166  ?   ?   458.492   4.9255      ?      ? 
1 1 1    1   14    9 o  244.384   2.6388  594.331   11.930  606.215   21.531  589.066   14.331  246.109   4.3742  242.659   2.9529 3.449493 5.277659 
1 1 1    1   14   11 o  142.689   2.1124  201.678   5.5679  208.977   10.113  198.503   6.6699  144.509   3.4991  140.868   2.3674 3.640625 4.224705 
1 1 1    1   14   13 o  180.309   2.1880  326.838   7.4725  320.378   12.760  330.210   9.2188  178.932   3.5655  181.687   2.5370 -2.754196 4.375966 
1 1 1    1   14   15 o  234.338   2.0797  549.376   9.7452  550.983   13.926  547.833   13.642  234.673   2.9671  234.003   2.9149 0.6697693 4.159369 
1 1 1    1   14   17 o  145.558   2.5400   0.0000   0.0000  ?   ?   211.987   7.3942  ?   ?   145.558   2.5400      ?      ? 
1 1 1    1   14   19 o   75.438   2.1819   57.021   3.2888   57.843   4.5724   56.140   4.7339   76.004   3.0080   74.871   3.1613 1.132675 4.363737 
1 1 1    1   14   21 o  127.959   1.8514  163.941   4.7359  163.198   6.5933  164.734   6.8068  127.661   2.5823  128.256   2.6536 -0.5944672 3.702721 
1 1 1    1   14   23 o   43.850   4.5505   19.350   3.9907   19.350   3.9907  ?   ?    43.850   4.5505  ?   ?       ?      ? 
1 1 1    1   14   25 o   75.915   2.3283   57.741   3.5306   54.528   4.8553   61.345   5.1430   73.679   3.2949   78.150   3.2905 -4.470528 4.656568 
1 1 1    1   14   27 o   50.538   3.1576   25.809   3.1870   27.662   4.5472   24.020   4.4679   52.335   4.3443   48.741   4.5834 3.594120 6.315125 
1 1 1    1   14   29 o   59.834   4.4735   39.163   4.4369   32.199   8.9034   41.464   5.1176   55.605   8.0059   64.063   3.9942 -8.458275 8.946994 
1 1 1    1   14   31 o   28.895   5.8984   9.1080   3.6005   8.5977   5.1180   9.6081   5.0660   28.169   8.4320   29.621   8.2501 -1.452198 11.79677 
1 1 1    1   14   33 o   34.560   5.8695   13.200   4.0121   13.200   5.6752   13.200   5.6727   34.559   8.3023   34.560   8.2991 -0.9117126E-03 11.73894 
1 1 1    1   14   35 o   61.602   3.6921   39.224   4.5067   46.558   6.5340   32.568   6.2241   67.228   4.8595   55.976   5.5597 11.25252 7.384126 
1 1 1    1   14   37 o   31.121   8.6624   11.197   5.5868   11.197   5.5868  ?   ?    31.121   8.6624  ?   ?       ?      ? 
1 1 1    1   14   39 o   19.934   5.6056   2.5487   3.5378   6.2996   5.2059  -0.6700   4.8225   23.637   8.5513   16.232   7.2502 7.404890 11.21115 
1 1 1    1   14   41 o   17.102   5.2301   1.6617   3.3146   0.3067   4.6128   3.1082   4.7659   15.798   7.0726   18.406   7.7069 -2.608696 10.46029 
1 1 1    1   15    0 o  111.299   4.0582  124.405   9.0074  124.405   9.0074  124.405   9.0074  111.299   4.0582  111.299   4.0582 0.000000 0.000000 
1 1 1    1   15    2 o  276.601   3.4376  765.553   19.000  761.181   26.290  770.334   27.491  275.779   4.7666  277.423   4.9547 -1.643799 6.875283 
1 1 1    1   15    4 o  398.655   3.8517  1567.70   28.539  1654.46   51.472  1529.19   34.293  406.416   6.3324  390.894   4.3865 15.52164 7.703315 
1 1 1    1   15    6 o  274.906   2.8522  752.477   14.804  767.918   25.699  744.808   18.111  276.972   4.6393  272.840   3.3191 4.131561 5.704356 
1 1 1    1   15    8 o  322.779   2.6218  1042.63   16.925  1032.91   23.831  1052.52   24.041  321.262   3.7090  324.297   3.7066 -3.035522 5.243622 
1 1 1    1   15   10 o  142.506   1.8010  203.313   5.1288  197.316   7.3282  209.072   7.1804  140.443   2.6090  144.569   2.4834 -4.125763 3.601951 
1 1 1    1   15   12 o  327.880   2.6313  1075.72   17.253  1081.85   24.600  1069.79   24.204  328.797   3.7410  326.963   3.7013 1.834290 5.262563 
1 1 1    1   15   14 o  414.013   3.1950  1716.01   26.452  1696.67   37.053  1736.10   37.776  411.637   4.5007  416.388   4.5362 -4.750610 6.390049 
1 1 1    1   15   16 o  133.442   1.8099  178.186   4.8301  176.443   6.8376  179.922   6.8240  132.790   2.5746  134.094   2.5445 -1.303589 3.619786 
1 1 1    1   15   18 o   85.979   2.9086   74.027   5.0016   74.027   5.0016  ?   ?    85.979   2.9086  ?   ?       ?      ? 
1 1 1    1   15   20 o  127.264   2.1700  161.791   5.2989  160.577   6.6065  163.980   8.8726  126.631   2.6086  127.897   3.4686 -1.266441 4.340030 
1 1 1    1   15   22 o  123.390   2.6397  152.568   6.5142  152.568   6.5142  ?   ?   123.390   2.6397  ?   ?       ?      ? 
1 1 1    1   15   24 o   92.026   2.0682   84.748   3.8008   80.671   5.2026   89.413   5.5659   89.663   2.9012   94.390   2.9484 -4.727814 4.136407 
1 1 1    1   15   26 o  191.165   2.0730  366.834   7.9220  375.879   11.414  358.426   11.004  193.431   2.9503  188.898   2.9128 4.533310 4.145916 
1 1 1    1   15   28 o   35.121   4.7701   13.216   3.2490   19.999   4.7088   7.0521   4.4886   44.319   5.3124   25.923   7.9242 18.39531 9.540172 
1 1 1    1   15   30 f   36.431   5.0940   14.272   3.6299   16.715   5.0884   11.741   5.1797   40.156   6.3358   32.707   7.9784 7.449528 10.18810 
1 1 1    1   15   32 o   31.033   6.2375   10.566   4.0257   11.618   6.1447   9.7749   5.3285   32.282   9.1170   29.785   8.5151 2.497093 12.47503 
1 1 1    1   15   34 f   56.252   3.6946   32.733   4.1525   31.357   5.9029   34.081   5.8426   55.032   5.3631   57.473   5.0829 -2.440239 7.389120 
1 1 1    1   15   36 o   15.648   5.0751  -2.8055   3.6302  -3.0726   5.1573  -2.5432   5.1107   15.514   7.1481   15.782   7.2062 -0.2677422 10.15013 
1 1 1    1   15   38 o   17.197   5.3002  -1.2147   3.6155   2.9568   5.2894  -4.8729   4.9533   20.415   8.2820   13.980   6.6164 6.434603 10.60041 
1 1 1    1   15   40 o   17.237   5.3111   2.1952   3.4341   2.0459   4.9776   2.3309   4.7440   17.217   7.5518   17.257   7.4700 -0.4066849E-01 10.62216 
1 1 1    1   16    1 o  124.479   2.6266  154.235   6.2326  157.814   10.613  152.351   7.7004  125.562   4.2261  123.397   3.1202 2.164619 5.253150 
1 1 1    1   16    3 o   81.391   2.9526   66.127   4.6679   67.079   7.5898   65.547   5.9198   81.851   4.6363   80.930   3.6574 0.9210052 5.905264 
1 1 1    1   16    5 o  204.490   3.0147  417.872   12.249  412.346   16.360  424.922   18.477  202.966   4.0302  206.014   4.4844 -3.048523 6.029340 
1 1 1    1   16    7 o  366.287   4.1575  1343.60   30.430  1331.77   42.075  1356.57   44.063  364.611   5.7699  367.964   5.9874 -3.353577 8.315083 
1 1 1    1   16    9 o  240.897   2.1979  580.532   10.588  584.055   15.128  577.150   14.823  241.613   3.1307  240.182   3.0858 1.430695 4.395809 
1 1 1    1   16   11 o  195.837   1.9630  383.701   7.6879  382.488   10.921  384.893   10.825  195.529   2.7926  196.144   2.7594 -0.6150055 3.925917 
1 1 1    1   16   13 o  317.522   2.5917  1009.23   16.458  1013.89   23.437  1004.71   23.115  318.242   3.6823  316.802   3.6482 1.440674 5.183493 
1 1 1    1   16   15 o  152.034   1.8562  231.188   5.6420  236.216   8.1158  226.486   7.8489  153.632   2.6413  150.436   2.6087 3.196045 3.712386 
1 1 1    1   16   17 o  100.105   2.3280   99.579   4.4910   97.393   5.6125  103.469   7.4877   98.615   2.8457  101.594   3.6851 -2.979294 4.655951 
1 1 1    1   16   19 o  101.362   2.8123  102.909   5.7012  102.909   5.7012  ?   ?   101.362   2.8123  ?   ?       ?      ? 
1 1 1    1   16   21 o   87.847   2.1094   77.249   3.7003   75.346   5.0698   79.418   5.4133   86.696   2.9239   88.999   3.0412 -2.303215 4.218749 
1 1 1    1   16   23 o   53.017   2.8317   28.314   2.9907   25.141   4.1846   31.626   4.2757   49.963   4.1877   56.071   3.8128 -6.108452 5.663424 
1 1 1    1   16   25 o  123.837   1.9862  153.932   4.9178  150.765   6.8492  157.302   7.0654  122.526   2.7950  125.148   2.8228 -2.622910 3.972445 
1 1 1    1   16   27 o   75.026   2.5949   56.704   3.8686   48.383   5.3484   65.835   5.6025   69.226   3.8630   80.826   3.4658 -11.60019 5.189830 
1 1 1    1   16   29 o   16.477   5.1371  -1.2401   3.3616  -2.9146   4.8223   0.3428   4.6886   15.302   6.9925   17.652   7.5277 -2.349880 10.27429 
1 1 1    1   16   31 o   94.827   2.7818   89.640   5.1813   99.894   8.3030   83.100   6.6308   99.093   4.1895   90.562   3.6609 8.530464 5.563668 
1 1 1    1   16   33 o   64.006   4.6265   0.0000   0.0000  ?   ?    42.040   5.9225  ?   ?    64.006   4.6265      ?      ? 
1 1 1    1   16   35 o   18.980   5.6302   1.2229   3.6857   3.3066   5.2012  -0.8786   5.2235   20.851   8.3108   17.108   7.5978 3.742405 11.26032 
1 1 1    1   16   37 f   18.799   7.9618   1.4232   5.1835   1.4232   5.1835  ?   ?    18.799   7.9618  ?   ?       ?      ? 
1 1 1    1   16   39 o   25.491   5.8836   8.8212   3.5853   6.0311   5.0034   11.766   5.1402   21.707   8.2798   29.275   8.3614 -7.567841 11.76725 
1 1 1    1   17    0 o  485.777   5.3915  2362.42   52.366  2362.42   52.366  2362.42   52.366  485.777   5.3915  485.777   5.3915 0.000000 0.000000 
1 1 1    1   17    2 o  139.621   2.6268  192.645   7.0489  203.735   11.874  186.609   8.7594  142.673   4.1612  136.569   3.2069 6.103622 5.253561 
1 1 1    1   17    4 o   51.175   4.7736   26.212   4.8549   22.379   6.7089   30.426   7.0343   47.246   7.0999   55.103   6.3828 -7.856636 9.547212 
1 1 1    1   17    6 o  445.209   4.8642  1986.45   43.303  1962.02   60.523  2012.08   61.983  442.411   6.8401  448.006   6.9177 -5.595398 9.728420 
1 1 1    1   17    8 o  110.119   2.4272  118.188   5.1685  133.443   8.6855  109.825   6.4311  115.469   3.7610  104.768   3.0692 10.70116 4.854352 
1 1 1    1   17   10 o  130.739   2.0273  171.011   5.2981  163.424   7.4403  178.816   7.5460  127.796   2.9110  133.682   2.8224 -5.885475 4.054610 
1 1 1    1   17   12 o  210.948   2.5835  447.678   10.272  451.957   12.607  439.225   17.718  212.502   2.9663  209.394   4.2307 3.107483 5.166969 
1 1 1    1   17   14 o  303.362   3.1860  921.991   18.002  919.940   21.788  926.403   31.956  303.003   3.5954  303.721   5.2607 -0.7180481 6.371953 
1 1 1    1   17   16 o  129.887   3.8708   0.0000   0.0000  ?   ?   169.215   10.055  ?   ?   129.887   3.8708      ?      ? 
1 1 1    1   17   18 f  133.980   2.3964  181.715   6.0190  185.040   7.3667  175.038   10.440  135.908   2.7102  132.052   3.9529 3.856705 4.792737 
1 1 1    1   17   20 o   45.719   3.3565   21.052   3.0319   25.590   4.3974   16.939   4.1860   50.442   4.3589   40.996   5.1054 9.446190 6.713061 
1 1 1    1   17   22 o   88.637   2.1433   78.823   3.7985   77.372   5.3000   80.354   5.4468   87.801   3.0182   89.474   3.0438 -1.673256 4.286511 
1 1 1    1   17   24 o  137.872   1.9781  190.603   5.4495  200.139   7.9072  181.975   7.5209  141.150   2.8010  134.594   2.7939 6.556061 3.956195 
1 1 1    1   17   26 o   64.505   4.1935   39.452   4.4573   48.266   9.9928   37.263   4.9802   68.297   7.3157   60.713   4.1015 7.584347 8.386966 
1 1 1    1   17   28 o   21.791   5.3895   2.6451   3.4495  -3.0947   4.7918   8.8192   4.9698   15.121   6.9349   28.460   8.2519 -13.33955 10.77900 
1 1 1    1   17   30 o   60.610   3.5162   37.452   4.2303   39.073   6.4417   36.223   5.6093   61.684   5.2216   59.537   4.7107 2.146637 7.032486 
1 1 1    1   17   32 o   46.993   4.2036   23.109   3.9357   24.896   5.5042   21.240   5.6299   48.961   5.6210   45.026   6.2518 3.935207 8.407198 
1 1 1    1   17   34 o   43.277   4.5655   20.081   3.9500   19.347   5.5080   20.857   5.6676   42.450   6.4877   44.104   6.4253 -1.654594 9.130945 
1 1 1    1   17   36 o   22.683   8.5191   5.2675   5.2354   5.2675   5.2354  ?   ?    22.683   8.5191  ?   ?       ?      ? 
1 1 1    1   17   38 o   27.422   5.9114   9.7954   3.5549   8.3266   4.8755   11.463   5.1944   25.308   8.3244   29.537   8.3955 -4.229513 11.82285 
1 1 1    1   18    1 o  212.256   2.8519  451.405   11.693  449.245   19.188  452.681   14.747  211.825   4.5293  212.687   3.4668 -0.8620148 5.703760 
1 1 1    1   18    3 o  145.566   2.6133  208.508   7.3292  225.110   12.328  199.432   9.1150  149.958   4.1104  141.175   3.2283 8.782928 5.226566 
1 1 1    1   18    5 o  180.684   2.8821  326.877   10.414  329.496   14.659  324.208   14.797  181.417   4.0401  179.952   4.1113 1.465042 5.764148 
1 1 1    1   18    7 o   32.550   6.1709   10.941   4.0578   11.601   6.2856   10.469   5.3134   33.414   9.1434   31.686   8.2896 1.728233 12.34177 
1 1 1    1   18    9 o  137.290   2.3465  187.719   6.2233  192.403   10.284  185.013   7.8169  138.616   3.7096  135.964   2.8746 2.651581 4.693060 
1 1 1    1   18   11 o   63.694   2.9286   41.050   3.6955   36.212   5.3777   45.378   5.0870   60.092   4.4745   67.296   3.7795 -7.204239 5.857159 
1 1 1    1   18   13 o   65.431   2.7224   42.968   3.5535   42.360   5.1937   43.502   4.8726   64.989   3.9958   65.873   3.6985 -0.8838043 5.444778 
1 1 1    1   18   15 o  218.260   2.1087  477.176   9.2038  467.350   12.943  487.228   13.090  215.985   2.9963  220.535   2.9679 -4.549454 4.217338 
1 1 1    1   18   17 o  109.274   1.9800  119.620   4.3250  121.894   6.2414  117.520   5.9987  110.270   2.8301  108.279   2.7700 1.991112 3.960098 
1 1 1    1   18   19 o   39.050   3.9510   15.457   3.0790   14.748   4.4332   16.118   4.2794   38.165   5.8079   39.935   5.3580 -1.769348 7.901918 
1 1 1    1   18   21 o   41.246   3.7883   17.119   3.0819   21.354   4.5435   13.510   4.1944   45.982   4.9405   36.510   5.7441 9.471508 7.576510 
1 1 1    1   18   23 o   77.993   2.4014   61.148   3.7381   66.960   5.4122   55.846   5.1690   81.542   3.3187   74.443   3.4718 7.098175 4.802794 
1 1 1    1   18   25 o   25.518   6.6784   5.3131   3.9720   6.7831   8.2986   4.8763   4.5239   28.265   10.698   22.772   7.9978 5.492821 13.35680 
1 1 1    1   18   27 o   51.560   3.6212   27.195   3.7328   26.269   5.2083   28.174   5.3527   50.652   5.1412   52.467   5.1011 -1.814415 7.242453 
1 1 1    1   18   29 o   52.555   3.9815   27.592   4.0991   36.930   6.4024   21.106   5.3361   59.936   5.3410   45.174   5.9062 14.76252 7.963027 
1 1 1    1   18   31 o   55.548   3.6628   31.896   4.0379   37.050   5.8016   27.054   5.6235   60.019   4.8332   51.077   5.5049 8.941681 7.325562 
1 1 1    1   18   33 o   21.199   5.9099   3.6161   3.7132   4.3790   5.2197   2.8344   5.2835   21.988   8.4366   20.409   8.2783 1.579424 11.81974 
1 1 1    1   18   35 o   18.408   5.8041  -4.2070   4.3418  -9.2503   5.3488   5.5356   7.4342   12.601   6.1893   24.214   9.8206 -11.61308 11.60824 
1 1 1    1   18   37 o   19.339   5.1486   1.3185   3.3897   8.5590   4.8072  -5.8418   4.7804   25.932   8.2505   12.747   6.1612 13.18510 10.29717 
1 1 1    1   19    0 o  138.970   3.4268  193.583   9.5116  193.583   9.5116  193.583   9.5116  138.970   3.4268  138.970   3.4268 0.000000 0.000000 
1 1 1    1   19    2 o   30.917   7.5859   8.3620   5.8100   5.5769   8.0051   11.462   8.4457   27.757   10.506   34.078   10.945 -6.320314 15.17185 
1 1 1    1   19    4 o  141.374   4.1806  200.214   11.821  200.214   11.821  ?   ?   141.374   4.1806  ?   ?       ?      ? 
1 1 1    1   19    6 o  109.748   3.0637  120.691   6.7011  120.458   9.0986  120.968   9.9064  109.642   4.1492  109.854   4.5089 -0.2113953 6.127483 
1 1 1    1   19    8 o  159.909   2.4718  253.780   7.6435  265.498   12.656  247.053   9.5898  162.751   3.8883  157.066   3.0528 5.685257 4.943505 
1 1 1    1   19   10 o  105.588   2.5220  107.928   5.1351  125.941   8.7339   98.411   6.3482  112.067   3.8968   99.109   3.2026 12.95808 5.043979 
1 1 1    1   19   12 o  139.002   2.0660  193.358   5.7302  196.347   8.4238  190.783   7.8177  139.994   3.0086  138.011   2.8323 1.983078 4.132014 
1 1 1    1   19   14 o  175.986   2.0058  310.485   7.0563  301.306   10.020  319.516   9.9389  173.398   2.8893  178.575   2.7828 -5.176544 4.011508 
1 1 1    1   19   16 o   93.478   2.1968   87.836   4.0934   84.543   5.9705   90.757   5.6230   91.808   3.2516   95.147   2.9549 -3.338936 4.393690 
1 1 1    1   19   18 o   17.354   5.1440   0.5622   3.0091   0.9011   4.3012   0.2373   4.2113   17.782   7.3753   16.925   7.1728 0.8561821 10.28804 
1 1 1    1   19   20 o   33.347   4.9546   11.653   3.1973   13.870   4.7565   9.8254   4.3185   36.301   6.8028   30.392   7.2050 5.908791 9.909101 
1 1 1    1   19   22 o   38.466   5.9460   15.279   3.8940   16.838   8.2215   14.828   4.4214   38.877   10.377   38.055   5.8092 0.8221664 11.89203 
1 1 1    1   19   24 o   80.178   3.7445   64.453   5.0208   67.696   10.652   63.527   5.6928   81.021   6.5737   79.335   3.5878 1.685326 7.489047 
1 1 1    1   19   26 o   87.904   2.5283   77.991   4.4378   72.038   6.1420   84.493   6.4193   84.383   3.6393   91.424   3.5107 -7.040970 5.056645 
1 1 1    1   19   28 o   15.747   5.1312  -3.6307   3.7606  -3.4853   5.3973  -3.7679   5.2426   15.976   7.3408   15.518   7.1714 0.4581423 10.26233 
1 1 1    1   19   30 o   47.837   4.1497   23.860   3.9606   25.928   5.6410   21.850   5.5621   49.954   5.6462   45.719   6.0829 4.234684 8.299452 
1 1 1    1   19   32 o   40.461   4.8330   17.903   3.8157   19.746   5.4666   16.152   5.3285   42.940   6.3655   37.982   7.2740 4.957813 9.665909 
1 1 1    1   19   34 o   53.355   3.8519   30.535   4.0962   33.336   5.8014   27.751   5.7843   55.967   5.1829   50.744   5.6995 5.223248 7.703703 
1 1 1    1   19   36 o   24.518   6.0807   7.4981   3.7412   5.9368   5.3947   8.9446   5.1927   22.633   8.6079   26.402   8.5909 -3.768793 12.16139 
1 1 1    1   20    1 o  161.653   2.9755  256.540   9.0260  246.688   10.907  277.941   16.076  156.908   3.4757  166.399   4.8306 -9.490494 5.951057 
1 1 1    1   20    3 o   40.825   7.0747   17.551   5.7338   16.044   7.8931   19.234   8.3432   38.986   10.059   42.663   9.9510 -3.677109 14.14946 
1 1 1    1   20    5 o  160.097   2.6600  256.895   8.2672  257.284   13.418  256.656   10.496  160.145   4.1894  160.048   3.2790 0.9666443E-01 5.320072 
1 1 1    1   20    7 o   29.932   6.7676   8.9525   4.5673   9.0153   6.3350   8.8845   6.5909   29.936   9.4659   29.927   9.6748 0.9201050E-02 13.53528 
1 1 1    1   20    9 o   30.324   5.9548   8.5340   3.9422   15.159   6.2095   4.0610   5.1023   37.928   8.4083   22.721   8.4344 15.20727 11.90960 
1 1 1    1   20   11 o   56.562   3.8231   33.817   4.0909   26.141   6.4751   38.917   5.2776   50.877   6.3635   62.247   4.2392 -11.36948 7.646225 
1 1 1    1   20   13 o  135.303   2.3997  183.729   6.2271  183.539   10.399  183.835   7.7755  135.184   3.8461  135.422   2.8708 -0.2381897 4.799385 
1 1 1    1   20   15 o   40.662   4.7173   16.609   3.5944   18.688   6.1329   15.520   4.4363   42.167   7.5448   39.158   5.6645 3.008461 9.434562 
1 1 1    1   20   17 o   69.545   3.2687   48.847   4.1783   48.609   7.5735   48.951   5.0097   69.306   5.4639   69.784   3.5894 -0.4784927 6.537426 
1 1 1    1   20   19 o   73.147   3.4379   53.700   4.4657   55.277   8.6379   53.125   5.2171   73.662   5.8632   72.632   3.5914 1.029732 6.875729 
1 1 1    1   20   21 o  159.350   2.0933  255.445   6.6678  244.496   9.3884  266.589   9.4714  155.888   3.0113  162.812   2.9087 -6.923874 4.186679 
1 1 1    1   20   23 o   68.586   2.9940   47.831   4.0906   42.866   5.7700   52.849   5.8002   64.949   4.4419   72.222   4.0156 -7.272408 5.987911 
1 1 1    1   20   25 o   26.067   6.1624   6.5536   3.7761   9.3851   5.9216   4.6131   4.9021   29.459   9.1214   22.675   8.2886 6.784525 12.32484 
1 1 1    1   20   27 o   73.061   4.4977   56.237   5.6664   57.128   6.5721   53.657   11.185   74.908   4.3868   71.214   7.8532 3.693954 8.995399 
1 1 1    1   20   29 o   57.792   3.6393   34.702   4.1349   42.580   5.9237   27.216   5.7743   64.414   4.5981   51.169   5.6424 13.24561 7.278692 
1 1 1    1   20   31 o   28.565   5.9033   9.3179   3.7194   12.359   5.2674   6.2941   5.2526   32.774   8.0772   24.356   8.6114 8.418850 11.80666 
1 1 1    1   20   33 o   53.364   3.8810   30.531   4.1274   32.064   5.7138   28.857   5.9684   54.946   5.1995   51.782   5.7631 3.164551 7.761941 
1 1 1    1   20   35 o   25.192   6.1443   8.0349   3.7695   7.2444   5.2379   8.8842   5.4291   24.155   8.5934   26.228   8.7843 -2.072515 12.28860 
1 1 1    1   21    0 o  123.427   3.7394  152.978   9.2122  152.978   9.2122  152.978   9.2122  123.427   3.7394  123.427   3.7394 0.000000 0.000000 
1 1 1    1   21    2 o   45.029   7.3088   0.0000   0.0000  ?   ?    20.498   6.5822  ?   ?    45.029   7.3088      ?      ? 
1 1 1    1   21    4 o   77.385   4.1579   60.121   6.4211   57.651   8.7363   63.022   9.4696   75.672   5.7725   79.098   5.9860 -3.425880 8.315874 
1 1 1    1   21    6 o   40.257   6.4791   17.164   5.1003   17.495   7.0667   16.803   7.3685   40.690   8.9269   39.823   9.3928 0.8673630 12.95820 
1 1 1    1   21    8 f   97.142   2.8762   93.537   5.4885  101.479   8.7586   88.402   7.0429  100.456   4.3594   93.828   3.7531 6.628006 5.752374 
1 1 1    1   21   10 o  108.222   2.6651  119.668   5.6280  106.752   8.7014  128.957   7.3794  103.057   4.2216  113.387   3.2541 -10.32938 5.330245 
1 1 1    1   21   12 o   97.243   2.7304   96.202   5.1216   90.623   8.3043   99.627   6.5064   94.866   4.3769   99.620   3.2656 -4.754242 5.460859 
1 1 1    1   21   14 o  120.801   2.1618  146.615   5.2171  142.995   7.4973  150.013   7.2644  119.342   3.1411  122.261   2.9709 -2.919243 4.323503 
1 1 1    1   21   16 o   84.179   2.4580   70.972   4.1299   76.412   6.0706   66.284   5.6349   87.169   3.4821   81.188   3.4703 5.980537 4.916075 
1 1 1    1   21   18 o   63.871   2.9819   41.517   3.7845   38.617   5.5501   44.038   5.1738   61.723   4.4960   66.020   3.9184 -4.297096 5.963869 
1 1 1    1   21   20 o  119.878   2.2633  144.796   5.4215  139.358   7.7246  150.074   7.6111  117.637   3.2832  122.118   3.1163 -4.481186 4.526676 
1 1 1    1   21   22 o   16.974   5.4198  -2.6297   3.9841  -6.6185   6.5143  -0.2461   5.0358   16.218   7.6436   17.731   7.6858 -1.512304 10.83958 
1 1 1    1   21   24 o   26.343   6.4828   6.9775   4.2007   5.2608   6.6967   8.0912   5.3938   25.124   9.5802   27.562   8.7364 -2.437515 12.96553 
1 1 1    1   21   26 o   36.659   7.1112   16.907   5.8049   21.673   6.9232   5.6216   10.652   44.591   8.0582   28.727   11.719 15.86417 14.22238 
1 1 1    1   21   28 o   46.168   4.3594   22.370   4.0154   24.499   5.7642   20.363   5.5969   48.373   5.9580   43.963   6.3655 4.410664 8.718822 
1 1 1    1   21   30 o   31.786   5.9099   11.651   3.8068   11.893   5.4223   11.417   5.3459   32.108   8.3621   31.464   8.3536 0.6441708 11.81977 
1 1 1    1   21   32 o   23.607   6.4831   5.5156   4.3303   7.0285   5.0229   1.1362   8.5459   24.910   8.4493   22.304   9.8352 2.605652 12.96615 
1 1 1    1   21   34 o   17.144   5.3248   0.6255   3.5522   1.9757   4.9271  -0.8359   5.1261   18.140   7.7256   16.148   7.3299 1.991655 10.64950 
1 1 1    1   22    1 o   35.631   6.8452   14.350   5.3437   19.088   6.6905   6.0025   8.8807   42.590   8.1454   28.673   11.004 13.91696 13.69035 
1 1 1    1   22    3 o   23.841   6.6747   3.3599   4.6974   1.9888   7.4228   4.2758   6.0667   23.641   9.7366   24.041   9.1327 -0.3993893 13.34942 
1 1 1    1   22    5 o   59.612   4.4924   36.510   5.2252   33.028   8.1134   38.977   6.8303   57.059   7.1096   62.164   5.4937 -5.104767 8.984861 
1 1 1    1   22    7 o   34.108   9.6101   0.0000   0.0000  ?   ?    12.314   6.8351  ?   ?    34.108   9.6101      ?      ? 
1 1 1    1   22    9 o   22.107   8.4873   0.0000   0.0000  ?   ?    3.4810   5.2853  ?   ?    22.107   8.4873      ?      ? 
1 1 1    1   22   11 o   17.439   7.6020   0.0000   0.0000  ?   ?   -0.7874   4.9798  ?   ?    17.439   7.6020      ?      ? 
1 1 1    1   22   13 o  115.186   3.2184   0.0000   0.0000  ?   ?   133.288   7.4143  ?   ?   115.186   3.2184      ?      ? 
1 1 1    1   22   15 o   38.342   6.3283   10.789   4.1141   28.204   9.6328   6.9041   4.5499   50.923   9.8082   25.760   7.9994 25.16289 12.65666 
1 1 1    1   22   17 o   45.718   5.6078   21.517   4.3258   23.435   8.7521   20.897   4.9760   46.179   9.7758   45.257   5.4975 0.9220009 11.21558 
1 1 1    1   22   19 o   36.590   6.1365   15.264   4.3642   11.292   7.6205   17.203   5.3238   32.361   10.397   40.819   6.5212 -8.457771 12.27299 
1 1 1    1   22   21 o   26.593   6.3665   6.8828   4.1132   9.9262   6.1176   4.3720   5.5565   30.160   9.2576   23.026   8.7423 7.133379 12.73304 
1 1 1    1   22   23 f   43.861   4.9640   20.382   4.2258   23.698   6.1152   17.352   5.8464   47.737   6.4051   39.985   7.5855 7.751923 9.928032 
1 1 1    1   22   25 o   74.852   4.6398   56.759   6.7523   51.099   8.4483   66.767   11.235   70.116   6.0245   79.588   7.0582 -9.471886 9.279686 
1 1 1    1   22   27 o   59.984   3.7284   37.482   4.4713   38.457   6.4311   36.570   6.2209   60.728   5.2950   59.240   5.2505 1.488083 7.456863 
1 1 1    1   22   29 o   14.820   4.9159  -4.4878   3.6956  -4.0817   5.3121  -4.8686   5.1446   15.191   7.0961   14.450   6.8051 0.7405357 9.831738 
1 1 1    1   22   31 o   19.336   8.1247   1.7482   5.3279   1.7482   5.3279  ?   ?    19.336   8.1247  ?   ?       ?      ? 
1 1 1    1   22   33 o   20.705   5.4962   3.1537   3.6347  -2.9163   5.0588   9.6307   5.2257   14.574   6.8357   26.836   8.6086 -12.26180 10.99250 
1 1 1    1   23    0 o   98.662   4.3638   98.280   8.5746   98.280   8.5746   98.280   8.5746   98.662   4.3638   98.662   4.3638 -0.000000 0.000000 
1 1 1    1   23    2 o   37.068   6.1091   14.578   4.5025   19.073   6.5700   10.597   6.1825   42.472   8.0273   31.664   9.2113 10.80756 12.21823 
1 1 1    1   23    4 o   20.270   6.6174  -6.1304   6.0236  -6.1565   7.5105  -6.0833   10.085   18.374   8.5266   22.166   10.122 -3.792343 13.23471 
1 1 1    1   23    6 o   61.014   4.4404   37.978   5.3928   35.682   7.8600   40.020   7.4129   59.209   6.6375   62.820   5.9002 -3.611137 8.880802 
1 1 1    1   23    8 o   62.606   4.4380   39.827   5.4943   32.363   7.5918   48.036   7.9615   56.370   6.7339   68.841   5.7825 -12.47113 8.875970 
1 1 1    1   23   10 o   22.324   6.2681   2.9748   4.1731   2.5023   6.2188   3.3618   5.6285   22.287   9.0054   22.360   8.7211 -0.7300758E-01 12.53616 
1 1 1    1   23   12 o   43.171   5.2250   18.374   4.2833   26.938   7.0260   13.308   5.4035   51.175   6.8647   35.168   7.8791 16.00686 10.45009 
1 1 1    1   23   14 o   49.857   4.4134   24.646   4.3162   30.363   6.9870   21.118   5.4888   54.330   6.4301   45.383   6.0471 8.946815 8.826866 
1 1 1    1   23   16 o   45.696   4.6494   21.453   4.0420   28.870   6.0941   15.627   5.4011   53.135   5.7346   38.258   7.3200 14.87706 9.298799 
1 1 1    1   23   18 o   40.507   5.3918   18.037   4.1984   13.842   6.1881   21.616   5.7149   35.324   8.7850   45.691   6.2538 -10.36793 10.78357 
1 1 1    1   23   20 o   29.617   6.2990   9.3012   4.1605   12.653   6.0079   6.2123   5.7671   33.845   8.7963   25.389   9.0186 8.455671 12.59805 
1 1 1    1   23   22 o   26.343   6.6363   6.8055   4.4182   7.2689   6.3139   6.3609   6.1848   26.898   9.4483   25.787   9.3214 1.110777 13.27250 
1 1 1    1   23   24 o   53.271   6.3284   32.107   6.4104   35.769   8.5467   27.398   9.6923   57.926   7.3772   48.615   10.285 9.311073 12.65687 
1 1 1    1   23   26 o   26.721   6.3854   8.0592   4.1172   6.1954   6.1287   9.5923   5.5583   24.719   9.2304   28.724   8.8257 -4.005569 12.77081 
1 1 1    1   23   28 o   27.580   6.1656   8.2916   4.7420   14.738   5.9788  -2.6399   7.7858   35.575   8.5058   19.585   8.9281 15.98933 12.33126 
1 1 1    1   23   30 o   44.939   6.4244   22.025   5.7741   22.025   5.7741  ?   ?    44.939   6.4244  ?   ?       ?      ? 
1 1 1    1   23   32 o   22.674   6.0718   6.9884   3.7827   6.8091   5.3273   7.1706   5.3721   22.466   8.5511   22.881   8.6225 -0.4156227 12.14366 
1 1 1    1   24    1 o   39.536   5.8781   17.225   4.8284   6.1274   6.8904   27.931   6.7680   26.709   9.8206   52.364   6.4624 -25.65570 11.75615 
1 1 1    1   24    3 o   64.697   4.1199   42.558   5.3249   43.582   7.4167   41.468   7.6498   65.530   5.6591   63.864   5.9891 1.665462 8.239825 
1 1 1    1   24    5 o  108.260   3.1711  117.985   6.7273  120.471   10.685  116.352   8.6592  109.097   4.8969  107.424   4.0304 1.672737 6.342237 
1 1 1    1   24    7 o   90.614   3.3489   82.243   6.0182   90.205   9.2649   76.431   7.9154   94.322   4.9113   86.907   4.5540 7.415695 6.697745 
1 1 1    1   24    9 o   39.138   8.8481   16.723   6.7641   16.723   6.7641  ?   ?    39.138   8.8481  ?   ?       ?      ? 
1 1 1    1   24   11 o   95.589   4.1026   94.542   7.3584   96.828   9.0394   90.053   12.669   97.705   4.6259   93.473   6.7769 4.232056 8.205183 
1 1 1    1   24   13 o   33.997   6.5496   12.993   4.6726   9.2073   7.2901   15.633   6.0874   30.011   10.179   37.983   8.2446 -7.972496 13.09913 
1 1 1    1   24   15 o   82.672   3.4088   68.924   5.4845   73.271   8.9558   66.316   6.9376   84.561   5.2954   80.782   4.2941 3.779541 6.817672 
1 1 1    1   24   17 o   49.226   4.5715   25.232   4.4773   23.273   6.4833   27.018   6.1905   47.283   6.8559   51.169   6.0491 -3.886246 9.143039 
1 1 1    1   24   19 o   30.464   7.5012   8.7262   5.8882   3.6091   7.9456   14.960   8.7697   24.757   10.114   36.171   11.080 -11.41388 15.00232 
1 1 1    1   24   21 o   18.940   5.8819  -0.7449   4.2883  -0.4408   6.0153  -1.0592   6.1150   19.090   8.3380   18.791   8.2985 0.2984772 11.76378 
1 1 1    1   24   23 o   34.185   6.6148   13.497   4.6754   12.064   6.8135   14.772   6.4274   32.405   9.7349   35.965   8.9585 -3.560303 13.22961 
1 1 1    1   24   25 o   20.719   8.7740   1.8683   6.2939   1.8683   6.2939  ?   ?    20.719   8.7740  ?   ?       ?      ? 
1 1 1    1   24   29 f   26.475   5.3507   6.7020   4.1288  -4.5820   5.9331   17.298   5.7492   15.276   7.2352   37.673   7.8849 -22.39733 10.70142 
1 1 1    1   24   31 o   12.327   4.2982  -8.3100   3.8381 -11.3228   5.5646  -5.5761   5.3008   11.534   5.7652   13.120   6.3764 -1.586538 8.596320 
1 1 1    1   25    0 o   61.210   6.3448   39.176   7.6180   39.176   7.6180   39.176   7.6180   61.210   6.3448   61.210   6.3448 0.000000 0.000000 
1 1 1    1   25    2 o   57.677   4.6380   34.672   5.2250   26.136   7.3362   43.459   7.4435   50.180   7.3099   65.173   5.7106 -14.99260 9.276069 
1 1 1    1   25    4 o   47.590   5.9522   23.393   5.4514   31.514   8.4819   17.677   7.1157   55.004   7.7102   40.176   9.0700 14.82854 11.90432 
1 1 1    1   25    6 o   30.800   7.1117   9.8153   4.9807   10.889   7.7077   9.0452   6.5263   32.111   10.467   29.489   9.6311 2.621674 14.22345 
1 1 1    1   25    8 o   40.895   6.3551   17.148   5.4931   6.9335   7.3010   30.472   8.3388   27.628   10.114   54.162   7.6980 -26.53450 12.71013 
1 1 1    1   25   10 o   79.327   4.0368   65.062   6.3419   71.852   8.7269   57.464   9.2318   83.916   5.1998   74.739   6.1761 9.176895 8.073541 
1 1 1    1   25   12 o   28.316   7.3180   7.6419   5.4381   6.2367   7.6504   9.0771   7.7315   26.877   10.242   29.755   10.455 -2.878241 14.63594 
1 1 1    1   25   14 o   76.933   3.9478   60.124   5.9780   64.573   9.4544   57.161   7.7164   79.129   5.9740   74.737   5.1624 4.392181 7.895535 
1 1 1    1   25   16 o   68.499   6.2337   54.786   7.4847   65.840   9.5443   37.130   12.062   79.835   5.9775   57.163   10.941 22.67151 12.46732 
1 1 1    1   25   18 o   28.326   7.7002   6.7144   6.4513   10.625   7.9737  -0.6963   10.977   31.438   10.646   25.213   11.129 6.224958 15.40046 
1 1 1    1   25   20 o   24.646   9.4636   5.2865   6.5719   5.2865   6.5719  ?   ?    24.646   9.4636  ?   ?       ?      ? 
1 1 1    1   25   22 o   19.938   6.4132  -3.1286   5.3164  -5.4252   6.5629   1.2552   9.0671   16.485   7.7413   23.392   10.227 -6.907457 12.82645 
1 1 1    1   25   24 o   30.512   5.8270   9.3711   5.2535   21.295   6.7456  -9.0105   8.3753   43.451   8.0644   17.573   8.4132 25.87875 11.65408 
1 1 1    1   25   26 o   19.139   5.9588   0.3032   4.4523  -0.9361   6.3778   1.4812   6.2182   18.376   8.2685   19.902   8.5826 -1.525545 11.91761 
1 1 1    1   25   28 o   31.141   6.4137   12.601   4.5198   17.941   6.4852   7.5582   6.3027   37.489   8.7923   24.792   9.3401 12.69639 12.82738 
1 1 1    1   25   30 o   17.525   5.5720   0.6212   4.1170   1.7760   5.8485  -0.5131   5.7964   18.321   8.1002   16.729   7.6535 1.592152 11.14402 
1 1 1    1   26    1 o   16.848   5.6006  -7.0631   4.8989 -10.0368   7.1017  -4.3635   6.7665   15.783   7.6021   17.914   8.2264 -2.131882 11.20118 
1 1 1    1   26    3 o   24.423   6.6982   3.6543   4.9258  -0.4890   6.9372   7.8675   6.9954   20.610   8.9785   28.235   9.9424 -7.625502 13.39649 
1 1 1    1   26    5 o   57.955   6.0592   36.251   6.5801   24.683   9.0351   49.316   9.6021   47.055   9.9115   68.855   6.9727 -21.80047 12.11844 
1 1 1    1   26    7 o   34.186   7.1678   13.080   5.2428   12.818   7.7791   13.299   7.0966   33.902   10.446   34.470   9.8180 -0.5686302 14.33570 
1 1 1    1   26    9 o   24.764   6.8312   2.2678   5.5623   9.9526   7.7212  -6.0229   8.0198   30.684   10.476   18.845   8.7704 11.83931 13.66244 
1 1 1    1   26   11 o   22.487   6.7597   1.1131   5.3202   0.5336   7.5086   1.6973   7.5393   22.034   9.4653   22.939   9.6531 -0.9050007 13.51936 
1 1 1    1   26   13 o   19.113   6.0977  -3.0038   4.9125  -0.6093   7.4535  -4.8429   6.5321   21.090   9.2459   17.137   7.9524 3.952354 12.19536 
1 1 1    1   26   15 o   52.141   5.2943   28.693   5.4887   27.828   8.1310   29.417   7.4394   51.258   7.9314   53.024   7.0151 -1.766178 10.58861 
1 1 1    1   26   17 o   43.661   6.4369   21.608   5.5086   17.862   8.1364   24.778   7.4851   39.207   10.258   48.116   7.7782 -8.908829 12.87384 
1 1 1    1   26   19 o   28.900   6.7763   9.1319   4.6814   12.103   6.6742   6.2543   6.5682   32.329   9.6192   25.471   9.5469 6.857410 13.55258 
1 1 1    1   26   21 o   23.231   6.6209   4.3008   4.7289   4.0180   6.9287   4.5473   6.4701   23.191   9.4547   23.271   9.2712 -0.8009911E-01 13.24186 
1 1 1    1   26   23 o   30.657   6.7835   11.350   4.5909   12.100   6.9181   10.761   6.1370   31.399   9.8867   29.915   9.2905 1.483477 13.56691 
1 1 1    1   26   25 o   27.626   5.9161   7.1741   4.3695   16.651   6.3859  -1.1694   5.9918   37.398   8.6949   17.854   8.0250 19.54364 11.83226 
1 1 1    1   26   27 o   25.432   6.5558   8.2453   4.5283   4.6767   6.4096   11.801   6.3984   21.680   8.9985   29.183   9.5362 -7.502851 13.11151 
1 1 1    1   27    0 o   42.328   15.030   25.079   11.559   25.079   11.559   25.079   11.559   42.328   15.030   42.328   15.030 0.000000 0.000000 
1 1 1    1   27    2 o   24.631   7.3550   0.3391   5.9997  -3.0899   7.3555   7.1556   10.371   19.444   8.8072   29.818   11.782 -10.37387 14.71007 
1 1 1    1   27    4 o   24.619   7.2254   1.6576   5.8068   6.7259   9.3628  -1.5105   7.4025   28.736   11.240   20.502   9.0824 8.234045 14.45071 
1 1 1    1   27    6 o   27.153   7.3028   6.3254   5.5370   4.2763   8.4541   7.8646   7.3272   25.969   10.497   28.336   10.155 -2.366598 14.60558 
1 1 1    1   27    8 o   52.862   5.4685   28.978   5.7317   34.356   8.7731   24.972   7.5709   57.086   7.6840   48.638   7.7830 8.448765 10.93703 
1 1 1    1   27   10 o   39.601   7.3585   17.882   5.9577   14.667   8.2774   21.339   8.5819   35.871   10.720   43.332   10.083 -7.460648 14.71709 
1 1 1    1   27   12 o   33.119   6.8293   11.004   5.5828   20.893   8.0165   1.6907   7.7795   43.132   9.5467   23.105   9.7682 20.02645 13.65858 
1 1 1    1   27   14 o   25.117   7.1607   4.4824   5.5408   3.9177   7.8079   5.0553   7.8640   24.612   10.036   25.623   10.217 -1.010954 14.32146 
1 1 1    1   27   16 o   21.511   6.3257   0.7157   4.9383  -6.0723   7.4459   6.0464   6.5984   17.681   8.2930   25.341   9.5543 -7.659241 12.65138 
1 1 1    1   27   18 o   33.281   7.3036   13.105   5.3624   17.171   8.3403   10.239   7.0013   37.077   10.671   29.485   9.9754 7.591616 14.60715 
1 1 1    1   27   20 o   29.280   6.9578   9.7973   4.7923   10.363   7.2107   9.3500   6.4138   29.932   10.123   28.629   9.5477 1.302851 13.91557 
1 1 1    1   27   22 o   29.904   6.5347   10.886   4.7799   4.5884   6.9505   16.537   6.5840   23.118   9.4546   36.690   9.0232 -13.57195 13.06931 
1 1 1    1   27   24 f   24.776   6.5099   7.3665   4.5881   3.1365   6.7874   10.926   6.2259   20.961   9.0016   28.590   9.4068 -7.629065 13.01985 
1 1 1    1   27   26 o   18.515   5.7924   1.6817   4.5008  -3.5180   6.4846   6.5149   6.2519   15.426   7.3896   21.605   8.9221 -6.179296 11.58489 
1 1 1    1   28    1 o   52.637   6.7869   29.465   6.6641   36.894   11.280   25.482   8.2594   57.249   10.220   48.024   8.9329 9.224670 13.57377 
1 1 1    1   28    3 o   24.159   7.2106   0.1105   6.7165 -18.1060   12.713   7.1643   7.9107   20.441   9.9156   27.877   10.472 -7.436428 14.42130 
1 1 1    1   28    5 o   73.318   4.3545   55.891   6.3038   45.366   8.8049   66.958   9.0292   65.987   6.6717   80.648   5.5979 -14.66101 8.709042 
1 1 1    1   28    7 o   34.475   7.4271   13.535   5.7268   9.9388   8.5626   16.445   7.7031   30.914   10.988   38.036   9.9952 -7.122082 14.85419 
1 1 1    1   28    9 o   29.315   6.4075   7.8969   5.2953  -4.3637   8.0428   17.278   7.0353   19.540   8.9712   39.091   9.1510 -19.55065 12.81491 
1 1 1    1   28   11 f   29.188   7.3342   8.7702   5.5022   5.5688   7.7366   12.047   7.8268   25.896   10.194   32.480   10.547 -6.584629 14.66842 
1 1 1    1   28   13 o   21.389   6.5874   0.4288   5.2810   1.3442   7.6509  -0.4041   7.2984   22.193   9.5446   20.585   9.0816 1.607410 13.17482 
1 1 1    1   28   15 o   24.867   6.9782   5.2923   5.3269   8.1461   7.2625   1.9693   7.8368   27.289   10.076   22.444   9.6566 4.844685 13.95631 
1 1 1    1   28   17 o   38.497   6.9525   16.633   5.3609   24.099   8.6791   12.028   6.8168   45.073   9.8970   31.920   9.7671 13.15296 13.90491 
1 1 1    1   28   19 o   29.080   7.0720   10.897   5.0826   8.2766   7.9938   12.674   6.5850   26.664   10.395   31.497   9.5920 -4.832985 14.14406 
1 1 1    1   28   21 o   32.473   7.3817   13.197   5.2857   17.345   8.7957   10.852   6.6129   35.626   11.134   29.320   9.6948 6.305788 14.76339 
1 1 1    1   28   23 o   24.127   6.9679   6.8710   5.1550   7.0264   8.9310   6.7934   6.3128   24.607   10.438   23.648   9.2334 0.9596424 13.93571 
1 1 1    1   28   25 o   21.800   6.6100   4.6212   5.1857   1.9629   8.7235   6.0739   6.4488   20.985   9.5352   22.615   9.1570 -1.629673 13.22009 
1 1 1    1   29    0 o   17.502   11.026   2.6468   7.9497   2.6468   7.9497   2.6468   7.9497   17.502   11.026   17.502   11.026 -0.000000 0.000000 
1 1 1    1   29    2 o   25.989   7.5157   3.6485   6.6899   8.9032   8.2710  -6.2932   11.377   29.369   10.763   22.608   10.492 6.761196 15.03142 
1 1 1    1   29    4 o   26.734   7.0919   5.1335   5.6009   12.179   8.1529  -1.1631   7.7076   32.661   10.765   20.807   9.2361 11.85422 14.18385 
1 1 1    1   29    6 o   43.709   6.4752   21.715   5.7256   33.315   8.3210   11.284   7.8905   55.815   7.4542   31.604   10.590 24.21064 12.95036 
1 1 1    1   29    8 f   28.771   9.9830   0.0000   0.0000  ?   ?    9.1488   7.0305  ?   ?    28.771   9.9830      ?      ? 
1 1 1    1   29   10 o   36.215   10.109   0.0000   0.0000  ?   ?    15.983   7.5979  ?   ?    36.215   10.109      ?      ? 
1 1 1    1   29   12 o   20.460   6.4577  -1.1686   5.4812  -4.4234   8.0160   1.6896   7.5117   18.959   8.8022   21.961   9.4513 -3.001900 12.91536 
1 1 1    1   29   14 o   45.174   6.7108   23.413   6.0015   31.318   8.9532   16.962   8.0875   53.009   8.4449   37.340   10.432 15.66991 13.42158 
1 1 1    1   29   16 o   19.168   6.1551  -4.2615   5.4631   4.2821   7.9620 -11.8622   7.5098   23.418   9.8903   14.918   7.3296 8.499218 12.31014 
1 1 1    1   29   18 o   22.261   6.6056   2.9420   5.0887  -0.4131   7.8312   5.3938   6.6946   20.607   9.2208   23.915   9.4612 -3.308304 13.21125 
1 1 1    1   29   20 o   24.655   6.9593   6.8222   5.0668   9.4578   8.1617   5.1696   6.4631   26.817   10.493   22.493   9.1444 4.324043 13.91855 
1 1 1    1   29   22 o   19.653   6.0394   1.1027   4.8371   10.083   7.1948  -6.3042   6.5342   24.852   9.8156   14.454   7.0392 10.39778 12.07873 
1 1 1    1   30    1 o   21.786   6.7361   0.5475   5.6757   3.1164   7.7381  -2.4438   8.3500   23.214   9.7745   20.359   9.2713 2.854769 13.47214 
1 1 1    1   30    3 o   31.677   7.5571   12.086   5.8592   8.3398   8.4171   15.608   8.1611   27.953   10.717   35.401   10.658 -7.447998 15.11426 
1 1 1    1   30    5 o   29.758   8.3459   8.8908   6.7712   7.8098   7.9148   11.842   13.077   27.258   10.409   32.258   13.049 -5.000149 16.69185 
1 1 1    1   30    7 o   23.249   7.5723  -3.3460   6.5568  -5.4652   7.4062   4.3355   14.101   17.677   8.2873   28.822   12.676 -11.14458 15.14452 
1 1 1    1   30    9 o   25.794   6.5194   4.2548   5.3285  -6.9749   7.8884   13.679   7.2263   17.736   8.3741   33.852   9.9942 -16.11663 13.03880 
1 1 1    1   30   11 o   20.358   6.3526  -2.3767   5.4621   5.2636   7.8497  -9.5484   7.6052   24.673   10.062   16.043   7.7574 8.629848 12.70510 
1 1 1    1   30   13 o   37.732   7.5354   18.428   6.0093   23.730   9.0262   14.207   8.0537   42.633   10.614   32.831   10.699 9.802387 15.07085 
1 1 1    1   30   15 o   17.928   8.3969   0.0000   0.0000  ?   ?   -4.3632   7.5353  ?   ?    17.928   8.3969      ?      ? 
1 1 1    1   30   17 o   24.625   7.0928   5.9588   5.6057   11.443   8.5733   1.8630   7.4088   28.583   10.857   20.668   9.1298 7.915691 14.18554 
1 1 1    1   30   19 o   15.309   5.3036  -6.7963   5.1830  -4.4259   8.4963  -8.2013   6.5410   16.883   8.1697   13.735   6.7653 3.147515 10.60718 
1 1 1    1   31    0 o   17.417   11.033   2.9484   8.0707   2.9484   8.0707   2.9484   8.0707   17.417   11.033   17.417   11.033 0.000000 0.000000 
1 1 1    1   31    2 o   22.941   6.7680   0.9607   5.6512  -6.1257   7.7767   8.8903   8.2264   17.714   8.3495   28.168   10.654 -10.45375 13.53592 
1 1 1    1   31    4 o   27.671   7.0246   7.7789   5.4762   1.0238   7.6249   14.975   7.8699   21.225   9.3281   34.117   10.506 -12.89242 14.04930 
1 1 1    1   31    6 o   17.867   5.9107  -4.6078   5.3496  -1.4300   7.4674  -7.9583   7.6676   19.263   8.7711   16.472   7.9255 2.791338 11.82144 
1 1 1    1   31    8 o   20.577   6.5473  -0.6229   5.5769  -1.4413   7.2917   0.5306   8.6565   19.271   8.7459   21.883   9.7456 -2.611753 13.09459 
1 1 1    1   31   10 o   24.162   7.6849   0.7167   6.7425  -0.3026   7.7330   3.9485   13.770   20.640   9.2012   27.684   12.311 -7.043221 15.36976 
1 1 1    1   31   12 o   26.212   8.1857   5.3076   6.8081   2.3365   7.6066   17.272   15.264   21.072   9.2870   31.351   13.482 -10.27937 16.37148 
1 1 1    1   31   14 o   18.921   8.7191   0.0000   0.0000  ?   ?   -1.3228   7.6771  ?   ?    18.921   8.7191      ?      ? 
1 1 1    1   31   16 o   19.992   6.5235   2.5635   6.1396  -0.5644   8.4994   5.9765   8.8782   18.350   8.6764   21.634   9.7439 -3.283646 13.04691 
1 1 1    1   32    1 o   17.301   5.7798  -9.0453   5.5869 -18.4669   7.8567   0.5921   7.9462   13.619   6.8097   20.982   9.3410 -7.362381 11.55964 
1 1 1    1   32    3 o   30.048   7.4236   11.859   5.7146   7.4952   8.0103   16.382   8.1548   25.654   10.281   34.442   10.712 -8.788179 14.84721 
1 1 1    1   32    5 o   29.935   7.8205   11.910   6.1381   7.7607   7.7690   18.802   10.013   25.256   10.123   34.614   11.923 -9.358068 15.64100 
1 1 1    1   32    7 o   19.748   6.3750  -0.5122   5.6158  -0.4273   8.4053  -0.5806   7.5476   20.190   9.2284   19.305   8.7977 0.8852100 12.75003 
1 1 1    1   32    9 o   23.706   7.4927   3.7711   6.1697   2.4041   6.9799   8.6560   13.194   20.520   8.9722   26.892   12.003 -6.372046 14.98544 
1 1 1    1   32   11 o   24.318   6.9952   8.5273   5.1944   13.144   8.5290   5.8049   6.5492   27.197   10.704   21.439   9.0081 5.758144 13.99033 
1 1 1    1   32   13 o   24.688   6.9448   5.7890   5.5169   17.690   8.9591  -1.4801   7.0019   31.946   11.251   17.431   8.1442 14.51552 13.88968 
1 1 1    1   33    0 o   11.157   8.0561  -8.2230   8.1203  -8.2230   8.1203  -8.2230   8.1203   11.157   8.0561   11.157   8.0561 0.000000 0.000000 
1 1 1    1   33    2 o   19.139   6.4744  -3.7329   6.4771  -9.6509   7.9591   7.8712   11.145   14.964   7.3746   23.313   10.644 -8.349764 12.94882 
1 1 1    1   33    4 o   21.387   6.8815   2.9595   6.3042   13.691   10.372  -3.3285   7.9392   25.933   11.132   16.840   8.0936 9.092270 13.76294 
1 1 1    1   33    6 o   15.515   5.3561  -7.3879   5.4776  -9.3915   7.7072  -5.3429   7.7864   14.825   7.3014   16.206   7.8383 -1.380596 10.71216 
1 1 1    1   33    8 o   22.446   6.7966   5.3229   5.4416   5.5639   7.8499   5.1000   7.5500   22.675   9.7071   22.217   9.5157 0.4582272 13.59326 
1 1 1    2    0    0 o  664.339   6.8407  4416.21   90.870  4416.21   90.870  4416.21   90.870  664.339   6.8407  664.339   6.8407 0.000000 0.000000 
1 1 1    2    0    2 o  202.097   1.5594  408.516   6.3019  408.516   6.3019  408.516   6.3019  202.097   1.5594  202.097   1.5594 0.000000 0.000000 
1 1 1    2    0    4 o   21.796   2.8102   4.8224   1.2278   4.8224   1.2278   4.8224   1.2278   21.796   2.8102   21.796   2.8102 -0.000000 0.000000 
1 1 1    2    0    6 o  616.043   9.0949  3800.26  112.003  3800.26  112.003  3800.26  112.003  616.043   9.0949  616.043   9.0949 -0.000000 0.000000 
1 1 1    2    0    8 o   68.008   2.1366   46.389   2.8999   46.389   2.8999   46.389   2.8999   68.008   2.1366   68.008   2.1366 -0.000000 0.000000 
1 1 1    2    0   10 o  933.423   9.6886  8727.73  180.828  8727.73  180.828  8727.73  180.828  933.423   9.6886  933.423   9.6886 0.000000 0.000000 
1 1 1    2    0   12 o  125.561   2.3237  157.840   5.8310  157.840   5.8310  157.840   5.8310  125.561   2.3237  125.561   2.3237 -0.000000 0.000000 
1 1 1    2    0   14 o  133.060   2.4909  177.263   6.6236  177.263   6.6236  177.263   6.6236  133.060   2.4909  133.060   2.4909 0.000000 0.000000 
1 1 1    2    0   16 o  624.569   6.6496  3904.65   83.042  3904.65   83.042  3904.65   83.042  624.569   6.6496  624.569   6.6496 0.000000 0.000000 
1 1 1    2    0   18 o  203.022   4.1862  412.791   16.982  412.791   16.982  412.791   16.982  203.022   4.1862  203.022   4.1862 0.000000 0.000000 
1 1 1    2    0   20 o  323.482   5.5574  1047.90   35.930  1047.90   35.930  1047.90   35.930  323.482   5.5574  323.482   5.5574 0.000000 0.000000 
1 1 1    2    0   22 o   13.194   8.8190  -1.6474   6.1626  -1.6474   6.1626  -1.6474   6.1626   13.194   8.8190   13.194   8.8190 -0.000000 0.000000 
1 1 1    2    0   24 o  130.105   2.9783  169.582   7.7408  169.582   7.7408  169.582   7.7408  130.105   2.9783  130.105   2.9783 0.000000 0.000000 
1 1 1    2    0   26 o  146.069   3.0852  213.757   9.0040  213.757   9.0040  213.757   9.0040  146.069   3.0852  146.069   3.0852 -0.000000 0.000000 
1 1 1    2    0   28 o  122.184   3.1509  149.738   7.6884  149.738   7.6884  149.738   7.6884  122.184   3.1509  122.184   3.1509 0.000000 0.000000 
1 1 1    2    0   30 o   45.167   5.4795   21.372   4.8289   21.372   4.8289   21.372   4.8289   45.167   5.4795   45.167   5.4795 0.000000 0.000000 
1 1 1    2    0   32 o   57.215   4.6612   33.525   5.2650   33.525   5.2650   33.525   5.2650   57.215   4.6612   57.215   4.6612 0.000000 0.000000 
1 1 1    2    0   34 o  102.115   3.7210  105.184   7.5774  105.184   7.5774  105.184   7.5774  102.115   3.7210  102.115   3.7210 0.000000 0.000000 
1 1 1    2    0   36 o   22.959   10.600   8.0293   5.3217   8.0293   5.3217   8.0293   5.3217   22.959   10.600   22.959   10.600 0.000000 0.000000 
1 1 1    2    0   38 o   11.887   8.5282 -10.5131   8.5581 -10.5131   8.5581 -10.5131   8.5581   11.887   8.5282   11.887   8.5282 -0.000000 0.000000 
1 1 1    2    0   40 o  139.393   3.8102  196.827   10.605  196.827   10.605  196.827   10.605  139.393   3.8102  139.393   3.8102 0.000000 0.000000 
1 1 1    2    0   42 o   59.671   9.1981   40.290   10.399   40.290   10.399   40.290   10.399   59.671   9.1981   59.671   9.1981 -0.000000 0.000000 
1 1 1    2    0   44 o   29.190   11.078   13.006   6.0482   13.006   6.0482   13.006   6.0482   29.190   11.078   29.190   11.078 0.000000 0.000000 
1 1 1    2    1    1 o  298.002   1.6971  888.688   10.016  891.873   13.282  884.490   15.251  298.624   2.2238  297.379   2.5642 1.244690 3.394218 
1 1 1    2    1    3 f  106.729   0.8362  113.979   1.7830  115.524   2.4763  112.316   2.5695  107.480   1.1520  105.978   1.2123 1.502937 1.672331 
1 1 1    2    1    5 o  665.513   4.8896  4431.15   65.061  4500.65   93.434  4365.73   90.649  670.572   6.9667  660.454   6.8626 10.11865 9.779099 
1 1 1    2    1    7 o  836.589   7.5185  7016.03  118.625  7000.50  205.232  7023.83  145.368  835.627   12.280  837.550   8.6782 -1.923645 15.03704 
1 1 1    2    1    9 o  243.265   2.0626  591.730   10.033  583.255   14.032  600.597   14.353  241.484   2.9053  245.047   2.9286 -3.563431 4.125204 
1 1 1    2    1   11 o  216.387   2.7736  467.363   11.978  451.509   16.316  485.892   17.640  212.420   3.8406  220.353   4.0026 -7.933716 5.547156 
1 1 1    2    1   13 o  214.346   2.4275  465.397   9.9905  481.074   12.603  438.884   16.389  219.284   2.8736  209.407   3.9132 9.877075 4.854971 
1 1 1    2    1   15 o  317.179   3.1996  1014.14   19.358  1031.81   24.114  982.123   32.463  321.130   3.7546  313.227   5.1820 7.903137 6.399199 
1 1 1    2    1   17 o  609.660   5.6522  3700.79   64.501  3661.54   78.246  3784.01  113.940  604.805   6.4687  614.515   9.2707 -9.709656 11.30444 
1 1 1    2    1   19 o  504.605   4.7966  2521.35   44.919  2476.19   53.988  2622.95   80.971  497.440   5.4266  511.771   7.9109 -14.33051 9.593243 
1 1 1    2    1   21 o  341.362   3.5304  1152.98   22.357  1130.69   26.853  1203.35   40.359  336.124   3.9945  346.601   5.8222 -10.47769 7.060730 
1 1 1    2    1   23 o   76.035   3.5429   57.850   5.3877   57.850   5.3877  ?   ?    76.035   3.5429  ?   ?       ?      ? 
1 1 1    2    1   25 o  216.376   2.8437  453.935   11.230  433.930   13.248  505.027   21.171  208.225   3.1811  224.527   4.7146 -16.30205 5.687433 
1 1 1    2    1   27 o  235.903   2.9458  554.702   12.984  548.581   15.724  567.818   23.019  233.992   3.3600  237.814   4.8396 -3.821304 5.891662 
1 1 1    2    1   29 o  147.031   2.1967  216.695   6.4597  216.594   9.1551  216.795   9.1158  146.996   3.1140  147.066   3.0992 -0.6988525E-01 4.393462 
1 1 1    2    1   31 o   38.374   4.5307   15.301   3.3470   18.714   4.7958   12.060   4.6733   42.989   5.5779   33.760   7.1411 9.229588 9.061363 
1 1 1    2    1   33 o   54.481   4.1767   29.815   4.4120   32.121   7.2951   28.486   5.5400   56.002   6.5133   52.960   5.2303 3.041348 8.353392 
1 1 1    2    1   35 o   75.271   3.0159   57.408   4.5389   57.383   6.4948   57.432   6.3458   75.243   4.3159   75.299   4.2137 -0.5610657E-01 6.031742 
1 1 1    2    1   37 o   87.748   3.6106   79.391   5.9348   80.697   7.2638   76.770   10.293   89.194   4.0719   86.302   5.9636 2.892616 7.221104 
1 1 1    2    1   39 o  113.705   3.4944  131.842   7.4587  136.541   13.105  129.591   9.0713  114.650   5.7153  112.761   4.0224 1.889053 6.988840 
1 1 1    2    1   41 o   78.165   4.5766   70.331   6.4728   50.215   10.680   82.010   8.1377   67.343   7.9294   88.986   4.5724 -21.64287 9.153249 
1 1 1    2    1   43 o   16.620   5.5997  -5.4632   4.6417  -4.6150   5.4777  -7.6236   8.7419   14.991   7.0486   18.249   8.7030 -3.258424 11.19935 
1 1 1    2    1   45 o   19.707   5.4565   2.7096   3.6480   9.0847   5.2314  -3.3243   5.0895   25.315   8.6229   14.099   6.6888 11.21646 10.91298 
1 1 1    2    2    0 o   38.742   1.3730   15.066   1.0609   15.066   1.0609   15.066   1.0609   38.742   1.3730   38.742   1.3730 -0.000000 0.000000 
1 1 1    2    2    2 o  212.982   1.5029  455.643   6.3206  466.951   8.3603  440.557   9.6567  216.082   1.9345  209.882   2.3005 6.199387 3.005775 
1 1 1    2    2    4 o  513.233   4.3911  2616.76   38.790  2598.48   44.577  2673.79   78.720  509.661   4.3732  516.805   7.6160 -7.144501 8.782269 
1 1 1    2    2    6 o  721.377   7.4954  5213.35  108.136  5176.02  152.211  5251.40  153.656  718.771   10.588  723.982   10.612 -5.211670 14.99074 
1 1 1    2    2    8 o  514.323   4.7131  2638.06   45.569  2619.88   55.551  2675.45   79.676  511.700   5.4281  516.946   7.7064 -5.245819 9.426147 
1 1 1    2    2   10 o  354.047   3.3579  1259.41   22.447  1269.69   27.587  1239.28   38.613  356.238   3.8720  351.856   5.4871 4.382050 6.715721 
1 1 1    2    2   12 o  153.028   1.8926  234.223   5.7925  234.223   5.7925  ?   ?   153.028   1.8926  ?   ?       ?      ? 
1 1 1    2    2   14 o   85.211   2.0047   72.232   2.9175   71.862   3.3421   73.415   5.9812   84.764   1.9714   85.659   3.4913 -0.8945618 4.009410 
1 1 1    2    2   16 o  253.314   2.6011  638.861   11.309  635.995   12.986  647.855   23.005  252.167   2.5749  254.461   4.5204 -2.293488 5.202291 
1 1 1    2    2   18 o  130.696   2.3480  169.421   5.8503  166.212   7.2172  175.569   9.9902  128.911   2.7993  132.480   3.7704 -3.568893 4.695985 
1 1 1    2    2   20 o  358.157   3.4127  1280.63   21.042  1277.48   24.211  1290.33   42.541  357.341   3.3877  358.973   5.9254 -1.631683 6.825480 
1 1 1    2    2   22 o  244.386   2.6962  603.060   11.538  608.867   13.431  586.714   22.536  246.700   2.7222  242.072   4.6549 4.628220 5.392462 
1 1 1    2    2   24 o  198.583   2.5709  392.643   8.7345  390.778   10.015  398.567   17.854  197.643   2.5335  199.523   4.4742 -1.879486 5.141755 
1 1 1    2    2   26 o  283.008   3.2046  806.724   17.120  814.801   21.047  790.928   29.431  285.224   3.6895  280.792   5.2408 4.432648 6.409219 
1 1 1    2    2   28 o  200.033   2.8010  405.590   10.616  414.904   13.148  388.147   17.994  203.474   3.2310  196.592   4.5764 6.881622 5.602050 
1 1 1    2    2   30 o   57.779   3.8765   32.389   4.1901   30.243   5.0232   37.296   7.5973   54.828   4.5809   60.729   6.2550 -5.901157 7.753036 
1 1 1    2    2   32 o  134.896   2.7043  184.729   7.0359  176.664   11.460  189.607   8.9136  132.397   4.3280  137.395   3.2438 -4.998795 5.408656 
1 1 1    2    2   34 o  122.497   2.9235  151.128   6.6968  149.949   8.1267  153.623   11.821  122.000   3.3306  122.994   4.8056 -0.9942245 5.846916 
1 1 1    2    2   36 o   53.248   5.3117   32.028   4.8870   35.157   5.9304   25.407   8.6266   58.615   5.0588   47.881   9.3417 10.73402 10.62347 
1 1 1    2    2   38 o   35.750   5.6380   13.634   4.2120   6.6107   5.7398   21.829   6.2003   25.756   9.0122   45.745   6.7771 -19.98896 11.27599 
1 1 1    2    2   40 o   25.776   6.9471   6.5368   4.9253   3.2350   8.9261   7.9822   5.9057   24.657   10.446   26.894   9.1618 -2.236715 13.89426 
1 1 1    2    2   42 o   18.907   6.0408  -1.0874   4.8089  -2.0775   7.7886  -0.4773   6.1133   19.459   8.8895   18.355   8.1816 1.103918 12.08152 
1 1 1    2    2   44 o   49.932   5.9023   30.982   5.1322   31.578   6.1459   29.608   9.3288   53.372   5.7576   46.492   10.305 6.879356 11.80464 
1 1 1    2    3    1 o  672.995   4.9113  4528.23   66.044  4416.11   91.062  4652.65   95.930  664.225   6.8548  681.765   7.0354 -17.54010 9.822661 
1 1 1    2    3    3 o   61.556   1.2638   37.843   1.4792   38.055   2.5219   37.732   1.8264   61.686   2.0441   61.425   1.4867 0.2607651 2.527568 
1 1 1    2    3    5 o  417.912   4.3752  1744.65   36.526  1807.32   53.246  1688.94   50.200  424.986   6.2645  410.838   6.1095 14.14792 8.750376 
1 1 1    2    3    7 o  544.695   4.9436  2958.94   50.369  2999.72   88.914  2939.67   61.123  547.363   8.1220  542.028   5.6384 5.335022 9.887300 
1 1 1    2    3    9 o  364.326   3.4155  1324.81   23.286  1318.61   28.281  1337.86   41.035  363.049   3.8949  365.604   5.6119 -2.555389 6.831099 
1 1 1    2    3   11 o  214.293   2.5815  459.374   11.064  459.374   11.064  ?   ?   214.293   2.5815  ?   ?       ?      ? 
1 1 1    2    3   13 o  112.559   1.8945  123.641   3.8021  120.081   4.4307  133.584   7.4053  109.570   2.0219  115.548   3.2044 -5.978058 3.788965 
1 1 1    2    3   15 o  350.455   3.2407  1233.18   19.736  1237.42   22.847  1220.71   39.173  351.708   3.2480  349.203   5.6089 2.505280 6.481445 
1 1 1    2    3   17 o  121.354   2.1042  150.172   4.4163  153.141   5.1221  141.571   8.7184  123.744   2.0696  118.964   3.6643 4.779739 4.208365 
1 1 1    2    3   19 o  840.046   7.6568  7046.03  120.423  6986.12  146.202  7172.43  212.366  834.974   8.7549  845.118   12.564 -10.14380 15.31367 
1 1 1    2    3   21 o  379.248   3.7679  1431.99   26.659  1417.05   32.245  1464.26   47.390  376.246   4.2851  382.251   6.1988 -6.004700 7.535734 
1 1 1    2    3   23 o  316.757   3.1707  994.173   17.195  984.806   19.700  1024.14   35.237  313.737   3.1395  319.775   5.5097 -6.037811 6.341396 
1 1 1    2    3   25 o  319.571   3.2009  1043.43   18.084  1067.77   21.242  979.337   34.467  326.615   3.2519  312.527   5.5143 14.08853 6.401739 
1 1 1    2    3   27 o  340.995   3.4111  1163.14   20.014  1158.79   23.020  1176.63   40.507  340.056   3.3848  341.933   5.9232 -1.876556 6.822104 
1 1 1    2    3   29 o  120.818   2.7217  149.706   6.2127  156.820   7.7263  136.693   10.450  125.057   3.0891  116.580   4.4820 8.476273 5.443403 
1 1 1    2    3   31 o  115.445   3.1850  134.665   7.3366  139.928   10.167  128.947   10.597  117.842   4.3140  113.047   4.6869 4.795486 6.370072 
1 1 1    2    3   33 o  109.091   3.0296  116.544   6.1373  110.519   7.3304  130.667   11.223  104.731   3.4996  113.452   4.9463 -8.721199 6.059133 
1 1 1    2    3   35 o   36.840   6.3622   15.663   4.5105   17.406   5.3441   11.347   8.4098   41.045   6.5101   32.635   10.933 8.410095 12.72438 
1 1 1    2    3   37 o   68.002   3.4852   47.217   4.7376   45.846   6.5723   48.700   6.8353   66.982   4.9060   69.022   4.9516 -2.039848 6.970463 
1 1 1    2    3   39 o   35.732   6.0681   14.352   4.2915   16.272   6.2222   12.609   5.9267   38.098   8.3923   33.367   8.7668 4.730671 12.13623 
1 1 1    2    3   41 o   65.470   4.3955   43.013   5.5060   54.641   9.6339   37.373   6.7099   71.322   6.7538   59.618   5.6274 11.70411 8.791000 
1 1 1    2    3   43 o   24.990   6.4785   7.1289   4.2511   6.5129   6.0969   7.7118   5.9305   24.343   9.1823   25.636   9.1415 -1.292374 12.95696 
1 1 1    2    3   45 o   15.449   5.1374  -2.7051   4.0024  -1.5373   5.0348  -4.7101   6.5970   15.268   7.0453   15.629   7.4789 -0.3611603 10.27472 
1 1 1    2    4    0 o  274.151   2.9578  751.911   16.213  751.911   16.213  751.911   16.213  274.151   2.9578  274.151   2.9578 0.000000 0.000000 
1 1 1    2    4    2 o  171.648   1.4378  294.505   4.9345  288.367   6.8816  301.001   7.0794  169.808   2.0263  173.488   2.0403 -3.680054 2.875536 
1 1 1    2    4    6 o  516.663   4.6877  2657.47   45.194  2710.67   80.267  2632.77   54.686  520.355   7.7128  512.971   5.3304 7.384155 9.375474 
1 1 1    2    4    8 o  570.224   4.1948  3253.66   47.829  3212.18   66.799  3297.31   68.515  566.498   5.8958  573.950   5.9687 -7.451172 8.389629 
1 1 1    2    4   10 o  316.912   2.4479  1004.10   15.506  983.083   21.484  1026.95   22.402  313.455   3.4270  320.369   3.4964 -6.914001 4.895831 
1 1 1    2    4   12 o  285.612   2.2779  816.014   13.010  806.701   18.190  825.766   18.614  283.945   3.2031  287.279   3.2397 -3.333740 4.555828 
1 1 1    2    4   14 o  280.219   2.8409  788.979   14.945  795.276   18.262  776.211   26.003  281.949   3.2385  278.488   4.6686 3.461090 5.681899 
1 1 1    2    4   16 o  421.061   4.0152  1762.10   31.491  1741.27   38.021  1807.62   56.197  417.182   4.5569  424.940   6.6123 -7.758179 8.030432 
1 1 1    2    4   18 o  265.282   2.8504  706.764   14.217  712.179   17.397  695.878   24.668  266.835   3.2599  263.729   4.6767 3.105255 5.700754 
1 1 1    2    4   20 o   45.466   4.3360   23.367   3.2914   26.720   3.9697   15.992   5.8875   51.674   3.8411   39.258   7.7748 12.41556 8.671906 
1 1 1    2    4   22 o  389.381   3.6402  1526.67   24.754  1535.63   28.749  1500.98   48.673  391.734   3.6695  387.028   6.2881 4.706512 7.280483 
1 1 1    2    4   24 o  256.857   2.8043  660.114   14.406  660.114   14.406  ?   ?   256.857   2.8043  ?   ?       ?      ? 
1 1 1    2    4   26 o  395.083   3.7671  1564.36   25.658  1561.54   29.553  1572.99   51.706  394.767   3.7431  395.400   6.5385 -0.6327515 7.534108 
1 1 1    2    4   28 o  176.452   2.5601  314.274   7.8384  316.420   9.0764  307.976   15.547  177.764   2.5529  175.141   4.4384 2.622986 5.120225 
1 1 1    2    4   30 o  104.176   3.0278  108.934   5.9368  108.443   7.2522  109.933   10.337  103.926   3.4891  104.426   4.9494 -0.4997940 6.055590 
1 1 1    2    4   32 o  102.485   3.0219  102.665   5.7176   97.790   6.8012  114.413   10.558   98.616   3.4484  106.354   4.9635 -7.738846 6.043823 
1 1 1    2    4   34 o   78.710   3.6284   64.206   5.3209   66.529   6.5145   59.551   9.2224   81.144   4.0142   76.276   6.0454 4.868820 7.256772 
1 1 1    2    4   36 o  119.522   3.2856  143.678   7.1827  140.922   8.5404  150.337   13.277  118.030   3.6179  121.014   5.4855 -2.983917 6.571177 
1 1 1    2    4   38 o   51.244   4.5473   27.332   4.6539   29.040   6.5996   25.643   6.5639   52.896   6.2383   49.592   6.6179 3.303154 9.094632 
1 1 1    2    4   40 o   21.156   6.4030  -0.4032   4.6536   6.5434   8.1882  -3.7174   5.6558   26.382   10.455   15.929   7.3949 10.45285 12.80602 
1 1 1    2    4   42 o   25.474   6.2258   7.2651   4.1417   3.0775   5.8661   11.427   5.8483   20.692   8.5997   30.255   9.0049 -9.562811 12.45161 
1 1 1    2    4   44 o   18.993   5.8420   1.3922   4.5328   5.2767   5.4635  -7.1865   8.1192   21.495   8.5334   16.491   7.9811 5.004681 11.68408 
1 1 1    2    5    1 o  470.121   4.2465  2228.22   38.068  2155.17   63.865  2268.48   47.411  464.054   6.8812  476.187   4.9782 -12.13351 8.493086 
1 1 1    2    5    3 o  333.245   3.0870  1109.28   19.393  1115.69   33.653  1106.09   23.730  333.947   5.0387  332.542   3.5680 1.404816 6.174029 
1 1 1    2    5    5 o  208.546   2.0672  432.752   7.9407  440.706   14.438  429.303   9.5079  209.906   3.4392  207.186   2.2945 2.720078 4.134339 
1 1 1    2    5    7 o  291.316   2.2090  848.623   12.867  859.608   18.447  838.213   17.957  293.151   3.1463  289.481   3.1015 3.670105 4.417967 
1 1 1    2    5    9 o  374.613   2.8213  1402.96   21.122  1438.33   30.614  1370.82   29.178  379.112   4.0376  370.115   3.9418 8.997620 5.642686 
1 1 1    2    5   11 o  270.662   2.6014  726.909   13.220  715.385   16.062  751.107   23.275  267.399   3.0034  273.925   4.2484 -6.525909 5.202822 
1 1 1    2    5   13 o  275.637   2.2286  759.546   12.278  745.815   17.014  774.470   17.737  273.040   3.1156  278.234   3.1874 -5.193176 4.457204 
1 1 1    2    5   15 o  566.352   5.1969  3227.58   55.796  3261.85   68.907  3162.32   95.085  570.864   6.0353  561.839   8.4620 9.025879 10.39372 
1 1 1    2    5   17 o  441.315   3.3968  1944.82   29.937  1882.71   41.004  2015.70   43.809  433.789   4.7263  448.841   4.8802 -15.05203 6.793689 
1 1 1    2    5   19 o  463.453   7.1786   0.0000   0.0000  ?   ?   2152.07   66.539  ?   ?   463.453   7.1786      ?      ? 
1 1 1    2    5   21 o  293.266   3.1068  858.302   17.003  853.516   20.595  868.547   30.133  292.044   3.5261  294.487   5.1162 -2.442627 6.213588 
1 1 1    2    5   23 o  262.449   2.9693  693.172   14.612  700.238   17.847  678.803   25.450  264.535   3.3733  260.363   4.8875 4.172363 5.938547 
1 1 1    2    5   25 o  182.335   2.5075  327.361   7.8184  322.370   8.9401  343.590   16.122  179.489   2.4904  185.181   4.3529 -5.691406 5.015006 
1 1 1    2    5   27 o  110.155   2.6145  119.769   4.9401  118.014   5.6583  125.396   10.132  108.560   2.6061  111.749   4.5332 -3.188950 5.228942 
1 1 1    2    5   29 o   27.475   6.0258   6.2760   3.1990   4.8600   3.6288   11.214   6.7762   22.190   7.1793   32.760   9.6800 -10.57027 12.05170 
1 1 1    2    5   31 o   65.834   4.4109   43.226   5.7543   50.584   8.8849   37.911   7.5522   70.563   6.2958   61.105   6.1797 9.457790 8.821875 
1 1 1    2    5   33 o   38.830   5.6963   15.734   3.9924   15.277   4.7246   16.878   7.4664   38.576   6.1236   39.083   9.6070 -0.5068016 11.39267 
1 1 1    2    5   35 o  174.260   3.4045  306.779   11.865  306.779   11.865  ?   ?   174.260   3.4045  ?   ?       ?      ? 
1 1 1    2    5   37 o   73.455   4.0003   55.047   5.5461   53.816   6.7733   57.550   9.6612   72.583   4.6659   74.326   6.4991 -1.743706 8.000596 
1 1 1    2    5   39 o   65.440   4.6896   43.573   5.7440   40.771   6.9029   49.881   10.357   62.673   5.5071   68.207   7.5923 -5.534489 9.379297 
1 1 1    2    5   41 o   27.716   7.3145   5.7808   4.9752   14.648   9.8562   2.7489   5.7633   34.431   11.832   21.002   8.6027 13.42860 14.62909 
1 1 1    2    5   43 o   30.936   6.7327   9.8340   5.0214   2.5144   6.1596   24.336   8.6700   19.960   8.5735   41.912   10.383 -21.95189 13.46542 
1 1 1    2    6    0 o  547.042   5.7099  2994.44   62.456  2994.44   62.456  2994.44   62.456  547.042   5.7099  547.042   5.7099 0.000000 0.000000 
1 1 1    2    6    2 o  232.653   1.8791  540.524   8.7352  523.353   12.034  559.646   12.700  228.754   2.6304  236.552   2.6843 -7.798157 3.758255 
1 1 1    2    6    4 o  433.437   3.9345  1889.43   32.339  1850.02   55.070  1910.18   39.954  429.920   6.4047  436.954   4.5719 -7.034149 7.869069 
1 1 1    2    6    6 o  177.372   1.4659  314.059   5.1948  301.466   7.1525  328.117   7.5573  173.616   2.0599  181.128   2.0862 -7.511597 2.931748 
1 1 1    2    6    8 o  255.968   1.9932  654.322   10.191  634.213   13.994  677.028   14.870  251.790   2.7789  260.147   2.8580 -8.357544 3.986324 
1 1 1    2    6   10 o  428.279   3.8994  1838.61   31.596  1841.24   38.846  1833.47   54.309  428.850   4.5291  427.708   6.3489 1.142548 7.798773 
1 1 1    2    6   12 o  306.539   2.3958  940.081   14.687  936.078   20.632  944.193   20.913  305.879   3.3725  307.200   3.4038 -1.321472 4.791634 
1 1 1    2    6   14 o  289.378   2.3405  835.614   13.519  807.429   18.434  868.411   19.885  284.113   3.2442  294.643   3.3745 -10.53012 4.680993 
1 1 1    2    6   16 o  403.613   3.1165  1629.80   25.158  1631.31   35.620  1628.29   35.536  403.799   4.4106  403.426   4.4043 0.3731384 6.233095 
1 1 1    2    6   18 o  114.766   1.7016  131.729   3.9055  131.072   5.4917  132.402   5.5554  114.476   2.3986  115.056   2.4142 -0.5792999 3.403214 
1 1 1    2    6   20 o  248.167   2.7983  612.959   12.821  625.430   23.224  607.492   15.377  249.930   4.6461  246.404   3.1202 3.525848 5.596650 
1 1 1    2    6   22 o  169.341   2.4738  290.103   7.8548  296.283   9.6215  277.754   13.601  172.094   2.7954  166.588   4.0822 5.506027 4.947616 
1 1 1    2    6   24 o  148.210   2.8313  219.816   8.3926  219.816   8.3926  ?   ?   148.210   2.8313  ?   ?       ?      ? 
1 1 1    2    6   26 o   21.096   5.9131   1.9163   3.3904   0.9452   3.9818   4.4765   6.4655   17.347   7.1355   24.846   9.4311 -7.499096 11.82624 
1 1 1    2    6   28 o  256.178   3.0286  665.371   14.708  678.570   18.212  640.618   24.940  260.070   3.5013  252.287   4.9428 7.783722 6.057264 
1 1 1    2    6   30 o   60.099   3.8824   40.013   3.8346   43.272   4.4355   30.372   7.6297   65.628   3.3793   54.569   6.9909 11.05917 7.764760 
1 1 1    2    6   32 o   56.558   3.8833   30.147   3.7899   28.033   4.3064   37.407   7.9811   52.697   4.0860   60.418   6.6049 -7.720425 7.766593 
1 1 1    2    6   34 o   57.895   4.3886   36.646   4.2537   38.849   4.9286   30.214   8.4212   61.982   3.9759   53.809   7.8251 8.172714 8.777252 
1 1 1    2    6   36 o   36.330   7.1669   14.252   4.9655   13.701   5.7875   15.791   9.6657   35.327   8.3193   37.333   11.673 -2.005596 14.33389 
1 1 1    2    6   38 o   87.589   4.0441   74.989   6.3618   69.614   7.3947   90.300   12.480   82.502   4.4816   92.677   6.7331 -10.17528 8.088202 
1 1 1    2    6   40 o   43.295   6.9253   20.335   5.3873   17.173   6.3100   28.837   10.347   38.485   8.4289   48.106   10.991 -9.621063 13.85069 
1 1 1    2    6   42 o   27.724   7.5071   6.9761   6.3447   14.185   9.0075  -0.1229   8.9385   33.355   11.315   22.093   9.8693 11.26205 15.01420 
1 1 1    2    6   44 o   35.442   5.4497   17.114   3.9415   24.060   5.6854   10.687   5.4692   44.362   6.4080   26.521   8.8166 17.84068 10.89930 
1 1 1    2    7    1 o  442.805   3.3151  1961.24   29.352  1934.44   40.973  1989.49   42.069  439.701   4.6592  445.910   4.7172 -6.209747 6.630245 
1 1 1    2    7    3 f  119.514   1.6015  141.867   3.6681  146.288   6.1847  139.469   4.5560  120.938   2.5570  118.090   1.9290 2.847366 3.203002 
1 1 1    2    7    5 o  227.632   2.2401  520.998   9.5995  510.508   16.593  526.275   11.769  225.886   3.6729  229.378   2.5654 -3.491760 4.480113 
1 1 1    2    7    7 o   45.249   1.3467   20.267   1.2122   22.671   1.8330   18.399   1.6160   47.609   1.9251   42.890   1.8839 4.719391 2.693472 
1 1 1    2    7    9 o  236.486   2.2607  558.493   10.150  556.160   12.508  562.994   17.370  235.785   2.6524  237.187   3.6616 -1.402618 4.521348 
1 1 1    2    7   11 o  187.563   1.6205  351.730   6.0764  347.071   8.4500  356.718   8.7441  186.278   2.2681  188.848   2.3151 -2.570389 3.241003 
1 1 1    2    7   13 o  305.380   2.9166  933.886   16.906  935.795   20.858  930.231   28.861  305.858   3.4098  304.902   4.7329 0.9563904 5.833249 
1 1 1    2    7   15 o  812.466   7.3357  6614.69  112.211  6607.55  137.204  6629.12  194.999  812.162   8.4469  812.770   11.996 -0.6074219 14.67148 
1 1 1    2    7   17 o  231.020   2.0424  533.601   9.4343  524.080   13.162  543.660   13.529  228.902   2.8751  233.139   2.9015 -4.236206 4.084769 
1 1 1    2    7   19 o   30.240   4.5040   9.5619   2.6706   7.6586   3.9799   11.121   3.6019   27.157   7.2066   33.322   5.4047 -6.164671 9.008041 
1 1 1    2    7   21 o  121.031   1.9012  146.003   4.5927  155.194   6.7623  138.133   6.2572  124.554   2.7146  117.509   2.6624 7.044731 3.802330 
1 1 1    2    7   23 o  254.139   2.3187  646.345   11.785  650.578   16.785  642.230   16.549  254.959   3.2917  253.320   3.2665 1.639435 4.637354 
1 1 1    2    7   25 o  128.009   2.6140  166.455   6.1819  170.247   7.4793  158.278   10.983  130.395   2.8679  125.622   4.3713 4.772919 5.228087 
1 1 1    2    7   27 o  120.941   2.7287  147.196   6.0992  147.982   7.3480  145.456   10.936  121.534   3.0230  120.349   4.5436 1.184250 5.457395 
1 1 1    2    7   29 o   81.284   3.0497   65.949   4.6149   65.037   5.5685   67.949   8.2469   80.484   3.4594   82.085   5.0234 -1.600624 6.099338 
1 1 1    2    7   31 o   37.181   6.1161   14.099   4.4971   9.5164   5.8297   20.833   7.0672   30.074   8.9986   44.288   8.2857 -14.21453 12.23221 
1 1 1    2    7   33 o   45.148   4.9047   20.488   3.7194   19.688   4.2657   23.024   7.5960   44.038   4.8432   46.259   8.5304 -2.221130 9.809422 
1 1 1    2    7   35 o   16.252   5.3988  -4.0231   3.8208  -3.0050   4.3340  -7.5747   8.0946   14.269   6.5655   18.234   8.5723 -3.965512 10.79768 
1 1 1    2    7   37 o  122.881   3.2973  149.551   7.5453  142.099   9.0409  166.655   13.697  118.393   3.8182  127.368   5.3768 -8.975075 6.594567 
1 1 1    2    7   39 o   18.518   5.9891  -2.5297   4.7952  -0.5508   5.7060  -7.2868   8.8468   18.177   8.0230   18.860   8.8942 -0.6836472 11.97814 
1 1 1    2    7   41 o   24.826   6.5848   6.2758   5.0635   10.731   6.0811  -3.7962   9.1436   29.542   9.2629   20.110   9.3614 9.431892 13.16957 
1 1 1    2    7   43 o   18.419   6.0379  -2.9819   4.5239  -5.4549   5.2548   4.0989   8.8917   13.783   6.6147   23.054   10.103 -9.270764 12.07577 
1 1 1    2    8    0 o   67.561   2.9299   45.910   3.9429   45.910   3.9429   45.910   3.9429   67.561   2.9299   67.561   2.9299 -0.000000 0.000000 
1 1 1    2    8    2 o  714.973   7.4517  5133.84  106.519  5063.49  148.354  5208.70  153.036  709.948   10.448  719.998   10.628 -10.05042 14.90338 
1 1 1    2    8    4 o  181.560   2.2141  328.766   8.0263  311.770   10.971  348.337   11.773  176.528   3.1075  186.592   3.1547 -10.06412 4.428188 
1 1 1    2    8    6 o   84.347   1.7070   71.783   2.8462   66.429   4.2689   76.068   3.8189   81.488   2.6193   87.205   2.1896 -5.717018 3.413980 
1 1 1    2    8    8 o  286.687   2.2173  821.930   12.708  834.925   18.293  809.810   17.667  288.875   3.1663  284.500   3.1049 4.375061 4.434607 
1 1 1    2    8   10 o  395.707   2.9769  1566.79   23.557  1579.50   33.608  1554.51   33.028  397.283   4.2298  394.130   4.1900 3.152710 5.953764 
1 1 1    2    8   12 o  152.199   1.7634  230.543   5.0806  228.192   6.2318  235.204   8.7736  151.051   2.0628  153.347   2.8607 -2.295273 3.526882 
1 1 1    2    8   14 o  369.487   3.5054  1368.21   24.402  1372.58   29.886  1359.48   42.266  370.410   4.0342  368.564   5.7339 1.846405 7.010890 
1 1 1    2    8   16 o  545.276   4.0804  2975.79   44.499  2978.55   62.987  2973.04   62.876  545.528   5.7730  545.024   5.7682 0.5043945 8.160854 
1 1 1    2    8   18 o  308.707   3.0151  951.980   17.703  959.907   30.182  947.823   21.858  309.643   4.8737  307.772   3.5511 1.870972 6.030175 
1 1 1    2    8   20 o  141.805   2.4200  203.246   6.2001  196.431   11.500  206.039   7.3616  140.093   4.1045  143.516   2.5647 -3.423096 4.839931 
1 1 1    2    8   22 o  175.554   1.9655  308.318   6.8999  310.139   9.8537  306.567   9.6648  176.061   2.7984  175.046   2.7606 1.015656 3.930905 
1 1 1    2    8   24 o  142.172   2.3540  202.709   6.4033  203.436   7.9768  201.390   10.738  142.560   2.7977  141.783   3.7866 0.7774811 4.708038 
1 1 1    2    8   26 o   91.131   2.2452   83.207   4.0918   81.822   5.7474   84.630   5.8268   90.362   3.1802   91.900   3.1702 -1.537895 4.490445 
1 1 1    2    8   28 o   72.114   3.2278   51.534   4.3117   50.292   5.1679   54.380   7.8211   70.782   3.6506   73.446   5.3244 -2.663895 6.455682 
1 1 1    2    8   30 o   71.420   3.4126   52.547   4.4955   54.373   5.4530   48.671   7.9428   73.534   3.7078   69.306   5.7302 4.227829 6.825169 
1 1 1    2    8   32 o   94.142   3.7028   90.359   6.9662   90.190   10.046   90.515   9.6684   94.020   5.3424   94.263   5.1284 -0.2429352 7.405516 
1 1 1    2    8   34 o   19.313   5.5829  -0.8001   4.1879   5.3988   5.0924 -13.7522   7.3609   23.810   8.4729   14.817   7.2722 8.993409 11.16580 
1 1 1    2    8   36 o   48.280   5.3108   23.959   5.1281   23.959   5.1281  ?   ?    48.280   5.3108  ?   ?       ?      ? 
1 1 1    2    8   38 o   28.409   6.4554   9.5517   4.2801   11.734   4.8302   1.5733   9.2351   32.535   7.5605   24.283   10.466 8.251684 12.91080 
1 1 1    2    8   40 o   41.366   6.9781   19.738   5.3204   18.816   6.3312   21.953   9.8151   40.808   8.0438   41.925   11.405 -1.117252 13.95613 
1 1 1    2    8   42 o   28.598   7.2870   10.672   5.0407   10.098   5.9782   12.084   9.3758   27.928   9.2178   29.268   11.289 -1.340605 14.57395 
1 1 1    2    8   44 o   19.606   5.8773   3.0751   4.0501   4.6595   4.9485  -0.1395   7.0487   20.630   8.1429   18.582   8.4773 2.047920 11.75464 
1 1 1    2    9    1 o  235.017   2.7858   0.0000   0.0000  ?   ?   552.567   13.094  ?   ?   235.017   2.7858      ?      ? 
1 1 1    2    9    3 o  142.692   1.8126  200.580   4.9258  213.717   8.4827  193.896   6.0504  146.156   2.9019  139.228   2.1728 6.927826 3.625244 
1 1 1    2    9    5 o  167.808   2.2168  281.609   7.4371  277.092   10.345  286.440   10.699  166.417   3.1083  169.199   3.1616 -2.782486 4.433631 
1 1 1    2    9    7 o   52.650   3.2879   0.0000   0.0000  ?   ?    27.734   3.4622  ?   ?    52.650   3.2879      ?      ? 
1 1 1    2    9    9 o  174.922   1.5479  305.938   5.4135  309.463   7.7755  302.623   7.5416  175.899   2.2102  173.945   2.1678 1.954193 3.095873 
1 1 1    2    9   11 o  167.891   2.1975  281.909   7.3787  281.909   7.3787  ?   ?   167.891   2.1975  ?   ?       ?      ? 
1 1 1    2    9   13 o  321.191   3.1050  1023.78   18.545  1009.80   22.347  1054.69   33.233  317.725   3.5168  324.656   5.1181 -6.930878 6.209911 
1 1 1    2    9   15 o  400.365   3.0609  1602.38   24.494  1638.98   35.407  1568.79   33.921  404.744   4.3740  395.987   4.2831 8.756897 6.121794 
1 1 1    2    9   17 o  334.612   2.6694  1120.42   17.864  1120.32   25.322  1120.51   25.207  334.598   3.7839  334.627   3.7664 -0.2920532E-01 5.338883 
1 1 1    2    9   19 o  235.450   2.7345  545.486   11.610  576.315   22.084  533.711   13.648  239.932   4.6021  230.969   2.9546 8.963089 5.468950 
1 1 1    2    9   21 o  132.201   1.9041  174.828   5.0334  179.744   7.1592  170.023   7.0780  134.039   2.6706  130.363   2.7147 3.676041 3.808115 
1 1 1    2    9   23 o  171.590   2.9370   0.0000   0.0000  ?   ?   294.707   10.079  ?   ?   171.590   2.9370      ?      ? 
1 1 1    2    9   25 o  171.612   2.0403  294.999   7.0028  296.446   9.9075  293.556   9.8994  172.033   2.8795  171.191   2.8913 0.8418579 4.080636 
1 1 1    2    9   27 o   30.230   5.8506   9.8127   3.4775   10.449   4.1378   8.2819   6.4171   31.509   6.7611   28.952   9.5502 2.556713 11.70121 
1 1 1    2    9   29 o   61.144   2.9457   37.752   3.5896   41.161   5.0585   34.294   5.0945   63.954   3.9549   58.335   4.3666 5.618683 5.891346 
1 1 1    2    9   31 o   18.962   5.8451  -1.2597   4.3030   1.5888   5.8114  -4.7167   6.4022   20.752   8.5880   17.171   7.9315 3.581282 11.69021 
1 1 1    2    9   33 o   29.452   6.7415   8.4119   4.2046   7.1180   4.9849   11.602   7.8272   26.145   8.4101   32.759   10.538 -6.614563 13.48292 
1 1 1    2    9   35 o   30.462   6.8135   10.299   4.6081   11.673   5.5557   7.2691   8.2491   32.562   8.4568   28.362   10.685 4.200893 13.62698 
1 1 1    2    9   37 o   37.499   6.5629   16.153   4.5870   16.828   5.3300   14.225   9.0067   39.999   6.6626   34.999   11.309 5.000320 13.12585 
1 1 1    2    9   39 o   43.306   6.1898   23.927   4.4102   26.007   5.0401   17.129   9.1102   49.884   5.0518   36.727   11.302 13.15688 12.37966 
1 1 1    2    9   41 o   68.311   4.4232   44.375   5.5653   36.170   6.5042   66.801   10.753   58.406   5.5681   78.216   6.8742 -19.80951 8.846334 
1 1 1    2    9   43 o   22.694   6.8564   7.6232   5.6159   10.348   7.8943   4.8315   7.9908   24.607   10.072   20.780   9.3058 3.827675 13.71284 
1 1 1    2   10    0 o  502.653   5.3459  2529.32   53.729  2529.32   53.729  2529.32   53.729  502.653   5.3459  502.653   5.3459 -0.000000 0.000000 
1 1 1    2   10    2 o  253.553   2.5649  643.280   12.339  643.443   21.104  643.195   15.209  253.551   4.1618  253.555   2.9991 -0.4287720E-02 5.129836 
1 1 1    2   10    4 o  226.362   2.2184  509.654   8.7580  518.715   17.409  506.583   10.134  227.676   3.8231  225.047   2.2515 2.628418 4.436805 
1 1 1    2   10    6 o  249.309   2.4987  617.397   11.579  633.938   20.748  609.915   13.955  251.695   4.1217  246.924   2.8257 4.770020 4.997332 
1 1 1    2   10    8 o  163.504   2.1337   0.0000   0.0000  ?   ?   267.372   6.9775  ?   ?   163.504   2.1337      ?      ? 
1 1 1    2   10   10 o  492.307   5.1508  2424.62   50.680  2481.38   73.328  2372.72   70.125  497.812   7.3650  486.803   7.2026 11.00876 10.30151 
1 1 1    2   10   12 o  494.515   3.6938  2445.41   36.515  2397.89   50.681  2496.70   52.656  489.526   5.1765  499.504   5.2708 -9.977417 7.387667 
1 1 1    2   10   14 o  245.961   2.0543  604.533   10.098  619.248   14.627  591.133   13.958  248.818   2.9393  243.105   2.8707 5.712601 4.108551 
1 1 1    2   10   16 o  198.306   2.1313  393.726   8.2017  392.173   13.308  394.677   10.415  197.980   3.3611  198.632   2.6216 -0.6522369 4.262549 
1 1 1    2   10   18 o  113.752   1.7366  129.508   3.9484  132.164   5.5261  126.737   5.6435  114.945   2.4038  112.559   2.5069 2.386597 3.473176 
1 1 1    2   10   20 o  269.950   2.3339  729.069   12.599  719.913   17.665  738.549   17.976  268.226   3.2929  271.674   3.3083 -3.448853 4.667766 
1 1 1    2   10   22 o  227.499   2.1564  517.756   9.8080  508.120   13.643  528.063   14.110  225.311   3.0276  229.687   3.0716 -4.375885 4.312856 
1 1 1    2   10   24 o   97.880   2.1832   95.224   4.2568   86.813   5.7271  105.606   6.3629   93.089   3.0761  102.671   3.0987 -9.581169 4.366301 
1 1 1    2   10   26 o  124.436   2.0642  155.041   5.1332  163.790   7.3926  146.896   7.1332  127.825   2.8917  121.048   2.9464 6.777290 4.128343 
1 1 1    2   10   28 o   71.767   3.1402   49.932   4.2310   46.489   5.0866   57.665   7.6223   67.989   3.7408   75.546   5.0448 -7.557259 6.280441 
1 1 1    2   10   30 o   28.484   5.3592   8.5331   3.1399   10.749   4.6230   6.6360   4.2780   31.700   7.4161   25.267   7.7386 6.432993 10.71844 
1 1 1    2   10   32 o   89.219   3.5274   83.315   5.6668   75.237   10.346   86.777   6.7731   85.699   6.0362   92.740   3.6517 -7.041824 7.054779 
1 1 1    2   10   34 o   48.875   5.6085   25.129   4.7994   24.610   5.6606   26.456   9.0522   48.906   5.7872   48.843   9.6089 0.6308746E-01 11.21704 
1 1 1    2   10   36 o   59.679   5.3416   36.626   6.3757   36.626   6.3757  ?   ?    59.679   5.3416  ?   ?       ?      ? 
1 1 1    2   10   38 o   59.904   5.0635   38.570   5.3082   38.082   6.1748   39.951   10.390   60.372   5.1139   59.435   8.7409 0.9373436 10.12697 
1 1 1    2   10   40 o   20.817   6.2458   2.9552   4.0362   3.7601   4.5140  -0.2547   9.0143   20.143   7.8196   21.492   9.7414 -1.348402 12.49164 
1 1 1    2   10   42 o   20.886   6.4211   2.5518   4.6127   1.3825   5.5076   5.2986   8.4417   18.338   7.9944   23.434   10.050 -5.096067 12.84212 
1 1 1    2   11    1 o  384.862   3.6582  1468.65   26.278  1521.86   46.823  1444.18   31.750  389.832   6.0055  379.892   4.1788 9.940063 7.316338 
1 1 1    2   11    3 o  245.865   2.5423  606.528   11.971  598.691   19.999  610.905   14.944  244.606   4.0879  247.123   3.0236 -2.517044 5.084604 
1 1 1    2   11    5 o  602.024   5.4830  3603.16   61.549  3708.50  109.694  3554.76   74.356  608.195   9.0180  595.852   6.2395 12.34247 10.96610 
1 1 1    2   11    7 o  137.384   1.8528  192.191   4.7929  178.393   8.1613  199.455   5.9215  133.548   3.0556  141.221   2.0966 -7.672638 3.705684 
1 1 1    2   11    9 o  499.992   5.2488  2496.06   52.363  2603.25   77.306  2405.20   71.178  509.867   7.5810  490.116   7.2614 19.75076 10.49753 
1 1 1    2   11   11 o  329.999   2.5638  1087.50   16.897  1121.80   24.699  1057.32   23.166  334.880   3.6878  325.118   3.5627 9.762360 5.127651 
1 1 1    2   11   13 o  146.859   1.5722  215.704   4.6179  213.636   6.5141  217.793   6.5472  146.152   2.2286  147.567   2.2184 -1.415253 3.144482 
1 1 1    2   11   15 o  365.913   3.4102  1349.32   23.944  1308.81   39.641  1372.59   30.044  361.497   5.4829  370.329   4.0564 -8.832031 6.820331 
1 1 1    2   11   17 o  164.611   1.7449  271.018   5.7437  278.243   8.1699  263.957   8.0765  166.780   2.4493  162.441   2.4860 4.338638 3.489870 
1 1 1    2   11   19 o  202.951   1.9653  411.532   7.9714  426.319   11.551  398.085   11.015  206.427   2.7977  199.476   2.7610 6.951477 3.930679 
1 1 1    2   11   21 o   62.766   2.5566   39.589   3.1961   41.517   4.3963   37.428   4.6547   64.397   3.4134   61.135   3.8069 3.261692 5.113111 
1 1 1    2   11   23 o  126.943   2.4275  162.361   5.7049  163.806   6.8885  159.205   10.179  127.901   2.6929  125.986   4.0397 1.914558 4.855004 
1 1 1    2   11   25 o   95.141   2.1164   90.463   4.0184   86.957   5.4696   94.574   5.9233   93.148   2.9360   97.133   3.0491 -3.985291 4.232821 
1 1 1    2   11   27 o   19.938   5.8094   0.9945   3.4734   0.0252   4.1494   3.2638   6.3492   16.604   7.0812   23.271   9.2115 -6.666637 11.61870 
1 1 1    2   11   29 o  121.636   2.1600  148.626   5.2541  149.087   7.4910  148.181   7.3714  121.818   3.0747  121.455   3.0346 0.3634949 4.320013 
1 1 1    2   11   31 o   77.796   5.0791   61.530   7.9027   61.530   7.9027  ?   ?    77.796   5.0791  ?   ?       ?      ? 
1 1 1    2   11   33 o   32.843   6.8171   9.7779   4.4108   18.287   8.6580   6.7952   5.1259   40.033   10.632   25.654   8.5354 14.37924 13.63421 
1 1 1    2   11   35 o   23.693   6.4638   4.1213   4.6090   7.2473   5.7120  -1.7117   7.8027   26.535   9.0103   20.851   9.2702 5.684122 12.92757 
1 1 1    2   11   37 o   24.926   6.8024   5.6516   4.7234   6.7376   5.7287   3.3457   8.3476   25.444   8.9935   24.408   10.208 1.036448 13.60489 
1 1 1    2   11   39 o   42.007   6.6062   20.717   5.0783   20.780   6.0245   20.564   9.4391   43.790   6.8789   40.224   11.280 3.565628 13.21231 
1 1 1    2   11   41 o   21.363   6.1106   4.6146   3.9443   6.0473   4.3956  -1.3074   8.9369   22.563   7.8874   20.163   9.3353 2.400888 12.22124 
1 1 1    2   12    0 o  360.382   5.6700  1300.27   40.844  1300.27   40.844  1300.27   40.844  360.382   5.6700  360.382   5.6700 -0.000000 0.000000 
1 1 1    2   12    2 f  683.091   7.1767  4673.46   97.956  4569.01  135.097  4789.26  142.240  675.076   10.006  691.105   10.291 -16.02850 14.35342 
1 1 1    2   12    4 o  244.330   2.4044  596.253   10.291  598.975   20.254  595.305   11.949  244.689   4.1386  243.971   2.4488 0.7179565 4.808852 
1 1 1    2   12    6 o   77.872   2.0608   61.873   2.9931   57.195   5.1853   64.211   3.6653   75.617   3.4286   80.127   2.2872 -4.509727 4.121521 
1 1 1    2   12    8 o  283.625   4.4499   0.0000   0.0000  ?   ?   804.812   25.242  ?   ?   283.625   4.4499      ?      ? 
1 1 1    2   12   10 f  810.425   5.9465  6578.78   96.383  6553.26  135.875  6604.62  136.740  808.845   8.3993  812.006   8.4199 -3.160400 11.89300 
1 1 1    2   12   12 o  499.829   5.2816   0.0000   0.0000  ?   ?   2500.96   52.798  ?   ?   499.829   5.2816      ?      ? 
1 1 1    2   12   14 o  128.284   1.8497  166.168   4.6455  156.645   7.2453  172.816   6.0536  125.129   2.8952  131.440   2.3028 -6.311562 3.699310 
1 1 1    2   12   16 o  266.528   2.8422  713.633   14.055  703.757   25.017  718.189   16.991  265.134   4.7178  267.922   3.1708 -2.788208 5.684312 
1 1 1    2   12   18 o  251.358   2.1867  632.189   10.993  629.456   15.563  634.909   15.528  250.816   3.1025  251.901   3.0823 -1.084915 4.373310 
1 1 1    2   12   20 o  188.497   1.9405  355.577   7.3152  355.835   10.289  355.313   10.402  188.567   2.7282  188.427   2.7603 0.1399689 3.881038 
1 1 1    2   12   22 o  145.644   2.3972  214.496   6.4234  217.577   7.7285  207.613   11.551  147.412   2.6214  143.875   4.0144 3.536835 4.794468 
1 1 1    2   12   24 o  215.619   2.1173  465.938   9.1298  470.050   12.879  461.783   12.945  216.579   2.9732  214.659   3.0152 1.919601 4.234522 
1 1 1    2   12   26 o   68.804   2.5516   47.656   3.5023   49.160   4.8321   45.992   5.0833   69.963   3.4534   67.645   3.7574 2.318092 5.103278 
1 1 1    2   12   28 o   48.765   3.3999   24.238   3.2523   30.086   4.6507   18.641   4.5500   54.627   4.2568   42.903   5.3026 11.72349 6.799868 
1 1 1    2   12   30 o   52.088   3.9211   26.077   3.9527   37.719   6.4857   19.197   4.9857   60.840   5.3301   43.337   5.7523 17.50294 7.842120 
1 1 1    2   12   32 o   30.264   6.6401   10.513   4.4854   5.1193   8.5909   12.534   5.2591   26.704   10.669   33.825   7.9077 -7.121367 13.28016 
1 1 1    2   12   34 o   66.457   3.4860   45.365   4.6137   40.912   6.5540   49.739   6.4960   63.130   5.1909   69.785   4.6543 -6.654930 6.971945 
1 1 1    2   12   36 o   38.300   8.0840   16.348   6.0000   16.348   6.0000  ?   ?    38.300   8.0840  ?   ?       ?      ? 
1 1 1    2   12   38 o   43.314   6.5530   23.130   5.0901   25.134   6.0126   18.059   9.5630   48.683   6.1753   37.944   11.560 10.73881 13.10597 
1 1 1    2   12   40 o   32.616   7.1117   12.807   4.6932   11.574   5.4909   16.152   9.0416   30.822   8.5905   34.411   11.336 -3.588726 14.22339 
1 1 1    2   12   42 o   24.902   7.1132   9.5378   5.5467   11.072   7.5940   7.7831   8.1209   26.289   10.155   23.515   9.9628 2.774017 14.22634 
1 1 1    2   13    1 o  494.668   5.3302   0.0000   0.0000  ?   ?   2448.66   52.734  ?   ?   494.668   5.3302      ?      ? 
1 1 1    2   13    3 o  237.314   2.4722   0.0000   0.0000  ?   ?   563.264   11.734  ?   ?   237.314   2.4722      ?      ? 
1 1 1    2   13    5 o  285.372   3.2983   0.0000   0.0000  ?   ?   814.578   18.825  ?   ?   285.372   3.2983      ?      ? 
1 1 1    2   13    7 o  147.530   2.3455   0.0000   0.0000  ?   ?   217.678   6.9207  ?   ?   147.530   2.3455      ?      ? 
1 1 1    2   13    9 o  308.585   3.4751   0.0000   0.0000  ?   ?   952.609   21.447  ?   ?   308.585   3.4751      ?      ? 
1 1 1    2   13   11 o  125.221   2.2285   0.0000   0.0000  ?   ?   156.840   5.5812  ?   ?   125.221   2.2285      ?      ? 
1 1 1    2   13   13 o  172.601   2.2253  298.974   7.0153  295.905   12.853  300.275   8.3723  171.948   3.7375  173.255   2.4162 -1.306671 4.450537 
1 1 1    2   13   15 o  134.456   1.7095  180.757   4.5959  174.858   6.4299  186.919   6.5714  132.214   2.4316  136.698   2.4036 -4.484177 3.419098 
1 1 1    2   13   17 o  207.407   1.9612  430.393   8.1350  430.567   11.542  430.220   11.468  207.448   2.7819  207.365   2.7651 0.8290100E-01 3.922326 
1 1 1    2   13   19 o   91.987   1.9582   84.765   3.5984   86.861   5.0108   82.533   5.1708   93.165   2.6892   90.810   2.8470 2.354904 3.916327 
1 1 1    2   13   21 o  186.561   2.4633  350.201   8.4974  352.457   10.244  345.221   15.216  187.609   2.7301  185.512   4.1010 2.096497 4.926598 
1 1 1    2   13   23 o  189.469   1.9936  358.764   7.5385  346.846   10.268  372.702   11.103  186.071   2.7591  192.867   2.8785 -6.795578 3.987257 
1 1 1    2   13   25 o   87.540   2.1445   76.858   3.7489   76.530   5.1576   77.225   5.4589   87.349   2.9523   87.730   3.1112 -0.3814240 4.288972 
1 1 1    2   13   27 o   24.672   5.7989   5.9926   3.2404   6.3410   3.9469   5.2723   5.6756   24.736   7.4049   24.608   8.9261 0.1280823 11.59773 
1 1 1    2   13   29 o   79.053   2.4804   63.026   3.9207   61.193   5.5180   64.894   5.5718   77.885   3.5424   80.220   3.4729 -2.334068 4.960757 
1 1 1    2   13   31 f   42.939   4.5642   19.548   3.7595   23.341   5.3030   15.716   5.3305   47.665   5.5628   38.213   7.2377 9.451954 9.128417 
1 1 1    2   13   33 o   63.093   4.7689   39.310   5.1534   46.046   10.800   37.325   5.8640   65.769   8.2108   60.417   4.8529 5.351952 9.537725 
1 1 1    2   13   35 o   45.842   5.5727   23.457   4.7590   25.173   6.0581   20.693   7.6906   49.050   6.1755   42.633   9.2781 6.416767 11.14535 
1 1 1    2   13   37 o   36.394   5.6707   15.000   4.0053   17.233   6.0125   13.218   5.3705   38.868   8.0085   33.919   8.0307 4.948322 11.34142 
1 1 1    2   13   39 o   20.957   6.4805   0.0410   4.6287  -1.7939   5.4325   4.9017   8.8419   16.669   7.5585   25.245   10.529 -8.575558 12.96105 
1 1 1    2   13   41 o   17.996   5.9276  -1.0884   4.3567  -3.6469   5.0174   6.7528   8.7838   13.679   6.5400   22.314   9.8881 -8.634963 11.85519 
1 1 1    2   14    0 o   84.535   3.9266   71.936   6.6080   71.936   6.6080   71.936   6.6080   84.535   3.9266   84.535   3.9266 -0.000000 0.000000 
1 1 1    2   14    2 o  212.698   2.4772  453.549   10.148  448.755   16.746  456.332   12.758  211.799   3.9532  213.597   2.9865 -1.797394 4.954477 
1 1 1    2   14    4 o  472.762   4.1541  2242.94   34.350  2224.91   67.541  2249.23   39.894  471.374   7.1643  474.150   4.2069 -2.776550 8.308136 
1 1 1    2   14    6 o  470.753   5.0663   0.0000   0.0000  ?   ?   2217.98   47.699  ?   ?   470.753   5.0663      ?      ? 
1 1 1    2   14    8 f  382.485   3.6531  1462.16   26.252  1471.84   45.864  1457.45   32.015  383.349   5.9821  381.620   4.1946 1.729279 7.306160 
1 1 1    2   14   10 o  285.315   3.2865   0.0000   0.0000  ?   ?   814.534   18.754  ?   ?   285.315   3.2865      ?      ? 
1 1 1    2   14   12 o  123.415   1.7134  152.601   4.2211  147.613   6.1001  157.185   5.8471  121.475   2.5109  125.355   2.3322 -3.879463 3.426888 
1 1 1    2   14   14 o  254.280   2.1697  646.907   11.033  646.285   15.719  647.512   15.490  254.158   3.0924  254.401   3.0443 -0.2431335 4.339486 
1 1 1    2   14   16 o  296.978   2.4511  882.754   14.558  880.242   20.622  885.250   20.555  296.556   3.4769  297.400   3.4558 -0.8439331 4.902166 
1 1 1    2   14   18 o   65.568   2.4425   43.068   3.2002   43.506   4.4477   42.598   4.6082   65.916   3.3738   65.221   3.5328 0.6949844 4.884977 
1 1 1    2   14   20 o   70.867   3.0644   52.498   3.8851   55.440   4.6400   45.597   7.1063   74.389   3.1188   67.346   5.2760 7.042618 6.128820 
1 1 1    2   14   22 o   43.276   3.2467   18.460   2.7766   15.069   3.6703   22.997   4.2456   38.712   4.7406   47.839   4.4374 -9.127251 6.493305 
1 1 1    2   14   24 o   24.041   5.1616   5.9304   2.6908   6.0382   3.6329   5.7994   4.0050   24.144   7.0730   23.939   7.5195 0.2053013 10.32325 
1 1 1    2   14   26 o   71.354   2.7948   50.631   3.7366   49.510   4.5261   53.028   6.6213   70.209   3.2233   72.500   4.5665 -2.290924 5.589509 
1 1 1    2   14   28 o   43.614   3.7138   19.361   3.2182   16.508   4.4444   22.506   4.6661   40.196   5.5284   47.032   4.9606 -6.835491 7.427649 
1 1 1    2   14   30 o   28.190   5.9697   7.8708   3.7692   12.684   5.8226   4.3994   4.9451   33.925   8.5730   22.455   8.3099 11.47033 11.93950 
1 1 1    2   14   32 o   52.209   5.5467   28.551   4.9769   30.351   9.6630   27.901   5.8062   52.320   9.5924   52.099   5.5723 0.2206116 11.09344 
1 1 1    2   14   34 o   39.619   5.1855   16.902   3.9942   20.590   5.8032   13.582   5.5059   44.289   6.5514   34.948   8.0396 9.341244 10.37095 
1 1 1    2   14   36 o   32.168   5.8355   12.032   3.7616   11.910   5.6495   12.129   5.0415   31.845   8.6481   32.492   7.8374 -0.6464729 11.67108 
1 1 1    2   14   38 f   18.857   5.5640   2.0950   3.5056   1.2064   5.2828   2.7942   4.6861   18.460   7.9350   19.254   7.8019 -0.7937889 11.12805 
1 1 1    2   14   40 o   24.270   6.7110   6.9773   4.3323   6.0628   5.0734   9.4398   8.3251   22.429   8.3936   26.111   10.474 -3.682484 13.42198 
1 1 1    2   15    1 o  180.292   2.8111  325.170   10.130  322.828   14.061  327.698   14.607  179.619   3.9142  180.965   4.0360 -1.346268 5.622256 
1 1 1    2   15    3 o  442.772   3.9836  1939.64   30.316  2009.15   61.849  1917.66   34.781  447.780   6.9062  437.763   3.9726 10.01654 7.967216 
1 1 1    2   15    5 o  352.560   3.3331  1226.71   20.024  1277.98   41.431  1211.09   22.873  357.202   5.7993  347.918   3.2872 9.284149 6.666165 
1 1 1    2   15    7 o  299.484   3.0417  896.082   17.188  903.173   29.786  892.542   21.045  300.319   4.9591  298.650   3.5234 1.670074 6.083373 
1 1 1    2   15    9 o  150.848   2.1944  221.580   6.1079  243.371   11.264  212.503   7.2695  155.946   3.6115  145.749   2.4938 10.19649 4.388863 
1 1 1    2   15   11 o  449.874   3.4511  2026.27   31.050  2028.66   44.146  2023.93   43.679  450.134   4.9037  449.614   4.8574 0.5203857 6.902180 
1 1 1    2   15   13 o   95.506   1.9306   91.620   3.6715   86.113   5.3438   96.544   5.0530   92.775   2.8800   98.238   2.5718 -5.462799 3.861194 
1 1 1    2   15   15 o  173.027   1.8625  299.625   6.4437  293.572   9.1365  305.615   9.0893  171.287   2.6670  174.768   2.6004 -3.480743 3.724914 
1 1 1    2   15   17 o  288.707   2.9718  835.375   16.229  835.010   19.940  836.090   27.930  288.728   3.4531  288.687   4.8375 0.4135132E-01 5.943538 
1 1 1    2   15   19 o   34.443   4.2351   12.123   2.8501   11.967   3.8957   12.303   4.1806   34.483   5.6487   34.403   6.3115 0.8000946E-01 8.470155 
1 1 1    2   15   21 o   64.712   2.4217   42.273   3.1090   48.084   4.3751   36.346   4.4188   69.247   3.1590   60.176   3.6715 9.070980 4.843492 
1 1 1    2   15   23 o  106.910   1.9427  114.751   4.1487  120.104   5.8274  109.250   5.9076  109.450   2.6621  104.369   2.8302 5.080338 3.885444 
1 1 1    2   15   25 o   20.804   5.3896   3.1101   2.8354   1.8880   3.4848   5.5038   4.8771   17.475   6.8527   24.134   8.3205 -6.659664 10.77910 
1 1 1    2   15   27 o   95.476   2.1716   91.516   4.1397   87.594   5.6567   96.040   6.0746   93.287   3.0318   97.665   3.1099 -4.377533 4.343241 
1 1 1    2   15   29 o   31.655   5.2517   10.155   3.5134   16.686   5.3421   5.1774   4.6641   40.116   6.6584   23.193   8.1232 16.92247 10.50332 
1 1 1    2   15   31 o   44.498   4.3923   20.983   3.7092   26.245   5.2614   15.783   5.2299   50.639   5.1951   38.357   7.0838 12.28197 8.784546 
1 1 1    2   15   33 o   35.215   5.5972   13.736   3.8641   11.406   5.4402   16.109   5.4894   31.976   8.3984   38.455   7.4015 -6.479435 11.19442 
1 1 1    2   15   35 o   29.573   6.2564   10.584   4.2863   13.954   5.4885   5.3144   6.8627   34.835   8.0359   24.311   9.5914 10.52369 12.51284 
1 1 1    2   15   37 o   17.775   5.4008   0.7972   3.5291  -1.2846   5.2113   2.5608   4.7964   16.419   7.4262   19.130   7.8439 -2.711502 10.80167 
1 1 1    2   15   39 f   34.117   5.4513   14.340   3.6443   12.316   5.2969   16.159   5.0217   31.221   8.3271   37.014   7.0375 -5.793116 10.90263 
1 1 1    2   16    0 o  158.313   4.0470  251.241   12.795  251.241   12.795  251.241   12.795  158.313   4.0470  158.313   4.0470 -0.000000 0.000000 
1 1 1    2   16    2 o  275.908   3.4501  761.838   19.031  790.034   27.280  735.105   26.562  280.880   4.8562  270.936   4.9020 9.944031 6.900142 
1 1 1    2   16    4 o   44.855   6.2626   23.233   5.2607   30.315   6.7157   11.984   8.4633   54.999   6.1052   34.711   10.936 20.28875 12.52514 
1 1 1    2   16    6 o  445.269   4.8607  1987.29   43.280  2009.39   61.848  1966.08   60.587  447.689   6.9074  442.849   6.8406 4.840454 9.721475 
1 1 1    2   16    8 o  216.769   2.5158  473.445   10.425  458.950   17.404  481.556   13.019  214.142   4.0638  219.395   2.9670 -5.252869 5.031635 
1 1 1    2   16   10 o  317.885   3.1942  1018.66   19.390  987.693   32.447  1035.87   24.183  314.045   5.1659  321.724   3.7583 -7.678436 6.388432 
1 1 1    2   16   12 o  131.337   2.2209  173.647   5.7132  177.969   7.4186  167.348   8.9561  133.367   2.7813  129.306   3.4631 4.060974 4.441721 
1 1 1    2   16   14 o  170.623   2.2549  291.901   7.4286  293.291   9.3683  289.548   12.192  171.193   2.7362  170.052   3.5849 1.141281 4.509775 
1 1 1    2   16   16 o   86.286   2.1249   74.403   3.6614   77.393   5.3603   71.788   5.0132   87.905   3.0489   84.666   2.9605 3.239250 4.249782 
1 1 1    2   16   18 o  272.857   2.3582  746.217   12.869  743.331   18.226  749.086   18.172  272.328   3.3463  273.385   3.3236 -1.056305 4.716331 
1 1 1    2   16   20 o  165.021   1.9033  272.799   6.2801  266.893   8.7673  279.022   9.0001  163.189   2.6862  166.854   2.6970 -3.665207 3.806546 
1 1 1    2   16   22 o   57.034   2.6593   32.494   3.0211   28.809   4.1030   36.857   4.4647   53.519   3.8332   60.548   3.6869 -7.029099 5.318548 
1 1 1    2   16   24 o   55.814   3.3031   33.418   3.4400   38.990   4.4044   24.704   5.5085   62.268   3.5367   49.361   5.5798 12.90704 6.606214 
1 1 1    2   16   26 o   37.816   4.0173   14.569   3.0319   13.427   4.1480   15.879   4.4427   36.225   5.7254   39.408   5.6368 -3.183044 8.034507 
1 1 1    2   16   28 o   24.788   5.9247   6.1771   3.4731   6.3213   5.2468   6.0646   4.6335   25.168   8.6345   24.408   8.1151 0.7596073 11.84950 
1 1 1    2   16   30 o   24.408   5.8658   5.9158   3.4563   4.5589   4.8933   7.2669   4.8826   22.593   8.2790   26.224   8.3121 -3.630678 11.73168 
1 1 1    2   16   32 o   33.993   6.3824   14.673   4.7122   3.5633   9.6833   18.121   5.3940   26.324   11.001   41.661   6.4737 -15.33612 12.76480 
1 1 1    2   16   34 o   20.535   6.2064   1.5041   4.3522   1.4853   5.3889   1.5393   7.3803   19.309   8.1450   21.761   9.3669 -2.452244 12.41290 
1 1 1    2   16   36 o   23.759   5.7687   5.3647   3.6001   10.330   5.3697   1.3106   4.8521   29.375   8.5971   18.142   7.6944 11.23307 11.53746 
1 1 1    2   16   38 o   31.854   5.8390   12.757   3.7496   13.101   5.3787   12.431   5.2300   32.256   8.2928   31.452   8.2223 0.8042145 11.67804 
1 1 1    2   17    1 o  107.199   3.2063  115.000   6.8733  117.516   9.8151  112.579   9.6282  108.349   4.5294  106.048   4.5395 2.300621 6.412683 
1 1 1    2   17    3 o  231.094   2.7569  537.381   12.287  523.238   20.125  545.787   15.515  228.632   4.4012  233.556   3.3214 -4.923462 5.513813 
1 1 1    2   17    5 o  349.306   3.3084  1208.42   20.145  1248.32   40.213  1195.05   23.277  353.019   5.6956  345.593   3.3676 7.425751 6.616703 
1 1 1    2   17    7 o  299.309   3.6217  896.989   21.673  928.849   30.899  866.133   30.408  304.544   5.0730  294.074   5.1702 10.46951 7.243343 
1 1 1    2   17    9 o  260.219   2.8306  673.811   13.861  690.003   24.243  665.947   16.894  262.478   4.6180  257.960   3.2746 4.517914 5.661190 
1 1 1    2   17   11 o  201.691   2.4452  411.659   9.3998  392.343   15.721  422.408   11.727  197.933   3.9712  205.449   2.8540 -7.515625 4.890357 
1 1 1    2   17   13 o  168.164   1.9411  282.743   6.5101  287.397   9.6078  278.794   8.8520  169.436   2.8352  166.892   2.6520 2.544006 3.882220 
1 1 1    2   17   15 o   42.282   3.6293   18.039   3.0384   17.416   4.5906   18.524   4.0532   41.614   5.5157   42.949   4.7186 -1.335373 7.258657 
1 1 1    2   17   17 o   84.567   2.1709   71.569   3.6591   72.662   5.4227   70.654   4.9580   85.153   3.1841   83.981   2.9519 1.172714 4.341883 
1 1 1    2   17   19 o   44.584   3.4180   20.013   3.0060   24.645   4.3717   15.859   4.1400   49.503   4.4156   39.666   5.2185 9.836922 6.835999 
1 1 1    2   17   21 o   23.923   5.5655   4.8536   3.1651   2.3333   4.0605   8.7564   5.0528   19.007   7.4086   28.840   8.3072 -9.832253 11.13095 
1 1 1    2   17   23 o   88.200   2.2126   77.986   3.8959   85.002   5.6442   71.600   5.3841   91.989   3.0679   84.411   3.1893 7.578117 4.425286 
1 1 1    2   17   25 o   21.988   5.3651   4.6286   2.8664   4.4377   3.9739   4.8355   4.1384   21.618   7.5051   22.359   7.6687 -0.7413235 10.73013 
1 1 1    2   17   27 o   25.243   5.6070   6.2994   3.4813   1.8384   5.0561   10.321   4.8004   19.728   8.0653   30.758   7.7912 -11.02971 11.21392 
1 1 1    2   17   29 o   25.905   8.4233   0.0000   0.0000  ?   ?    7.0025   4.9920  ?   ?    25.905   8.4233      ?      ? 
1 1 1    2   17   31 o   24.054   6.9487  -1.6565   4.4571   12.352   10.529  -4.7145   4.9196   33.806   12.168   14.302   6.7137 19.50386 13.89743 
1 1 1    2   17   33 o   31.503   6.6070   9.3664   4.3554   5.3335   5.1740   19.174   8.0687   23.174   8.5111   39.831   10.108 -16.65728 13.21393 
1 1 1    2   17   35 o   19.840   5.7506   2.5383   3.6475   2.8063   5.0977   2.2571   5.2213   20.032   8.1289   19.648   8.1361 0.3836555 11.50111 
1 1 1    2   17   37 o   26.938   5.8541   9.0245   3.6686   5.3839   5.1416   12.800   5.2361   21.957   8.3882   31.918   8.1682 -9.960052 11.70815 
1 1 1    2   17   39 o   17.938   5.7101   0.7649   3.9067   0.9884   4.5256   0.1116   7.7389   16.579   7.2370   19.296   8.8343 -2.716539 11.42012 
1 1 1    2   18    0 o  206.230   4.5807  426.221   18.873  426.221   18.873  426.221   18.873  206.230   4.5807  206.230   4.5807 0.000000 0.000000 
1 1 1    2   18    2 o  120.982   2.8127  142.758   6.5412  159.873   11.139  133.750   8.0812  126.360   4.4077  115.604   3.4952 10.75641 5.625318 
1 1 1    2   18    4 o  272.576   2.8567  742.396   13.896  747.041   26.571  740.647   16.303  273.090   4.8648  272.061   2.9962 1.028839 5.713443 
1 1 1    2   18    6 o  149.489   2.5240  226.219   7.3560  211.734   11.587  235.999   9.5209  145.416   3.9839  153.562   3.1000 -8.145721 5.047953 
1 1 1    2   18    8 o  285.863   3.0307  818.041   16.448  820.425   28.110  816.800   20.283  286.101   4.9125  285.625   3.5506 0.4759827 6.061308 
1 1 1    2   18   10 o   44.330   4.4398   18.897   3.8423   23.992   6.3292   15.923   4.8353   48.851   6.4782   39.810   6.0729 9.040192 8.879586 
1 1 1    2   18   12 o  146.999   2.8156  215.522   8.2326  206.230   10.988  227.415   12.431  143.422   3.8306  150.577   4.1277 -7.155457 5.631259 
1 1 1    2   18   14 o  144.259   2.4670  208.526   6.7616  208.303   8.3462  208.951   11.534  144.203   2.8939  144.315   3.9961 -0.1119843 4.933929 
1 1 1    2   18   16 o   44.465   6.7581   0.0000   0.0000  ?   ?    20.011   6.0099  ?   ?    44.465   6.7581      ?      ? 
1 1 1    2   18   18 o   71.044   2.9873   50.175   4.1333   48.350   5.2339   53.200   6.7375   69.385   3.7717   72.702   4.6336 -3.317207 5.974624 
1 1 1    2   18   20 o  101.039   2.0742  102.097   4.1838  108.489   6.1449   96.574   5.7124  103.974   2.9550   98.104   2.9114 5.870262 4.148305 
1 1 1    2   18   22 o   58.704   2.9198   34.749   3.4267   35.675   4.9328   33.886   4.7639   59.456   4.1482   57.951   4.1102 1.504993 5.839688 
1 1 1    2   18   24 o   38.026   4.2850   14.791   3.2566   15.523   4.6973   14.113   4.5190   38.936   6.0322   37.117   6.0875 1.818630 8.570036 
1 1 1    2   18   26 o   63.154   3.2726   40.823   4.1136   37.770   5.9572   43.606   5.6873   60.817   4.8977   65.492   4.3419 -4.675602 6.545238 
1 1 1    2   18   28 o   52.403   3.5849   28.225   3.7354   31.049   5.2189   25.259   5.3489   55.180   4.7290   49.627   5.3891 5.553116 7.169760 
1 1 1    2   18   30 o   41.683   7.1779   16.765   4.9013   26.195   11.459   14.653   5.4223   46.806   12.140   36.559   7.6617 10.24610 14.35589 
1 1 1    2   18   32 o   40.334   6.1559   19.057   4.5531   19.838   5.4561   17.267   8.2629   43.143   6.3233   37.525   10.564 5.617786 12.31189 
1 1 1    2   18   34 o   20.459   5.4229   1.6244   3.5613  -4.4152   4.9325   8.2014   5.1473   14.211   6.6838   26.707   8.5415 -12.49627 10.84577 
1 1 1    2   18   36 o   26.110   5.9959   8.4769   3.6614   10.910   5.2930   6.2444   5.0701   29.212   8.5310   23.008   8.4276 6.203833 11.99176 
1 1 1    2   18   38 o   19.552   5.1485   1.9149   3.3938  -5.3407   4.7691   9.3594   4.8307   12.738   6.1565   26.366   8.2537 -13.62749 10.29691 
1 1 1    2   19    1 o  131.195   2.9118  174.466   7.3537  164.551   11.991  180.444   9.3102  128.140   4.6787  134.250   3.4675 -6.110245 5.823544 
1 1 1    2   19    3 o  117.692   3.3185  138.055   7.7760  131.184   10.419  146.693   11.683  114.413   4.5534  120.971   4.8286 -6.558228 6.636965 
1 1 1    2   19    5 o  144.696   2.4790  210.333   6.6983  207.831   11.785  211.527   8.1411  144.020   4.0916  145.372   2.8001 -1.351761 4.957959 
1 1 1    2   19    7 o  149.401   2.5170  223.700   7.2853  223.356   11.877  223.907   9.2245  149.273   3.9783  149.528   3.0845 -0.2548065 5.034041 
1 1 1    2   19    9 o   87.770   2.8356   75.550   4.7841   83.332   8.1238   71.418   5.9194   91.124   4.4576   84.416   3.5061 6.707497 5.671205 
1 1 1    2   19   11 o   80.964   2.8740   64.523   4.3834   69.463   7.7367   62.187   5.3195   83.160   4.6516   78.767   3.3767 4.393562 5.748060 
1 1 1    2   19   13 o   15.828   5.1024  -2.9183   3.3357  -2.5276   5.8781  -3.1038   4.0511   17.854   7.9889   13.802   6.3495 4.052127 10.20486 
1 1 1    2   19   15 o   27.925   5.4134   7.8335   3.0883   10.313   4.9147   6.2154   3.9701   31.224   7.8678   24.626   7.4376 6.598465 10.82679 
1 1 1    2   19   17 o   73.214   2.4656   53.704   3.5909   55.283   5.3979   52.451   4.8094   74.161   3.6393   72.267   3.3275 1.893997 4.931208 
1 1 1    2   19   19 o   88.995   2.2946   79.939   4.0636   73.200   5.8694   86.144   5.6317   85.352   3.4383   92.639   3.0396 -7.287659 4.589255 
1 1 1    2   19   21 f   14.096   4.5693  -3.2184   2.9947  -6.0783   4.4948  -0.9356   4.0158   12.842   6.1518   15.351   6.7579 -2.509327 9.138574 
1 1 1    2   19   23 o   62.029   3.5574   39.577   4.1790   37.582   7.0636   40.650   5.1834   60.643   5.8240   63.416   4.0868 -2.773289 7.114818 
1 1 1    2   19   25 o   37.603   4.9530   15.061   3.6385   13.602   5.1872   16.473   5.1049   35.356   7.5566   39.850   6.4051 -4.494274 9.905919 
1 1 1    2   19   27 o   19.844   5.6720   1.5783   3.6097   4.3889   5.1969  -1.0416   5.0176   22.648   8.4914   17.040   7.5220 5.608784 11.34391 
1 1 1    2   19   29 o   23.639   6.0704   4.4097   4.5716 -15.0044   10.097   9.4152   5.1271   18.123   8.8056   29.156   8.3583 -11.03264 12.14081 
1 1 1    2   19   31 o   20.507   5.7418   1.7303   4.2149   6.7799   4.9523 -11.5400   8.0283   24.885   8.3897   16.129   7.8414 8.755783 11.48370 
1 1 1    2   19   33 o   48.941   4.0850   25.275   3.8504   17.238   5.1906   35.109   5.7415   39.958   6.4951   57.925   4.9560 -17.96735 8.169981 
1 1 1    2   19   35 o   39.423   5.0106   18.129   3.8666   19.350   5.5520   16.980   5.3880   41.150   6.7461   37.697   7.4105 3.452911 10.02128 
1 1 1    2   19   37 o   16.288   5.1361   0.5496   3.3812   1.1242   5.0493   0.0825   4.5527   16.991   7.5172   15.585   7.0006 1.405739 10.27217 
1 1 1    2   20    4 f   48.212   5.0956   22.952   4.8586   27.942   7.5233   19.381   6.3636   52.613   7.1496   43.811   7.2625 8.801933 10.19118 
1 1 1    2   20    6 o   73.116   3.3897   55.196   4.6896   48.790   7.7857   58.843   5.8750   69.634   5.5905   76.598   3.8350 -6.963570 6.779387 
1 1 1    2   20    8 o  204.695   2.6545  421.358   10.503  415.677   17.165  424.758   13.279  203.511   4.2172  205.878   3.2250 -2.366165 5.309005 
1 1 1    2   20   10 o   47.199   4.3695   20.526   3.9386   31.693   6.7740   14.823   4.8411   56.069   6.0408   38.330   6.3149 17.73854 8.738994 
1 1 1    2   20   12 o   45.498   4.4901   22.428   3.7091   17.184   5.9766   25.712   4.7302   40.457   7.6645   50.538   4.6798 -10.08091 8.980299 
1 1 1    2   20   14 o   52.254   3.4009   28.062   3.4637   24.615   5.3385   30.568   4.5518   49.375   5.4060   55.133   4.1280 -5.757477 6.801876 
1 1 1    2   20   16 o   39.854   4.2014   16.085   3.2972   16.263   5.1440   15.961   4.2957   39.993   6.4311   39.716   5.4079 0.2762833 8.402703 
1 1 1    2   20   18 o   24.005   5.6048   5.3833   3.1446   7.6308   4.8467   3.7492   4.1326   27.067   8.2263   20.943   7.6148 6.124134 11.20968 
1 1 1    2   20   20 o   94.373   2.8389   90.409   5.0016   89.134   8.7887   91.019   6.0827   93.686   4.6905   95.061   3.1994 -1.375206 5.677750 
1 1 1    2   20   22 o   21.438   8.6153   0.0000   0.0000  ?   ?    2.6029   5.6484  ?   ?    21.438   8.6153      ?      ? 
1 1 1    2   20   24 o   98.287   2.4702   97.224   4.8442  104.628   7.1533   90.953   6.5837  101.720   3.5161   94.854   3.4704 6.866386 4.940366 
1 1 1    2   20   26 o   25.593   7.1399   4.9156   4.5158   5.1621   10.417   4.8585   5.0111   28.197   11.560   22.989   8.3825 5.208202 14.27970 
1 1 1    2   20   28 o   20.251   5.8109   2.2795   3.6935   3.4181   5.2561   1.1688   5.1912   21.420   8.4120   19.082   8.0191 2.338205 11.62183 
1 1 1    2   20   30 o   19.019   6.0206  -0.5370   4.2938  -0.1185   5.0388  -1.6467   8.2051   17.399   7.6152   20.638   9.3274 -3.239103 12.04125 
1 1 1    2   20   32 o   30.179   5.6410   10.759   3.6535   14.794   5.0730   6.4112   5.2659   36.101   7.2814   24.256   8.6176 11.84563 11.28196 
1 1 1    2   20   34 o   18.372   5.5084   1.6441   3.6362   3.9737   4.9352  -1.1223   5.3781   20.309   8.0953   16.434   7.4724 3.875195 11.01681 
1 1 1    2   20   36 o   21.672   5.8236   6.0149   3.4861   6.6380   5.0800   5.4603   4.7927   22.388   8.3950   20.956   8.0734 1.432003 11.64718 
1 1 1    2   21    1 o   46.217   5.8166   20.592   5.1168   29.232   8.5629   15.793   6.3813   53.720   7.9700   38.715   8.4740 15.00478 11.63311 
1 1 1    2   21    3 o   37.538   6.6551   14.684   4.9836   17.381   7.4950   12.547   6.6723   40.534   9.4169   34.542   9.4064 5.992218 13.31013 
1 1 1    2   21    5 f   44.790   7.2100   0.0000   0.0000  ?   ?    20.295   6.4587  ?   ?    44.790   7.2100      ?      ? 
1 1 1    2   21    7 o   58.707   4.5518   0.0000   0.0000  ?   ?    34.670   5.3444  ?   ?    58.707   4.5518      ?      ? 
1 1 1    2   21    9 o   63.076   4.6619   0.0000   0.0000  ?   ?    40.040   5.8811  ?   ?    63.076   4.6619      ?      ? 
1 1 1    2   21   11 o   51.193   5.0729   0.0000   0.0000  ?   ?    26.431   5.1939  ?   ?    51.193   5.0729      ?      ? 
1 1 1    2   21   13 o  115.301   3.0433   0.0000   0.0000  ?   ?   133.447   7.0179  ?   ?   115.301   3.0433      ?      ? 
1 1 1    2   21   15 o   92.942   3.0787   0.0000   0.0000  ?   ?    86.728   5.7228  ?   ?    92.942   3.0787      ?      ? 
1 1 1    2   21   17 o   42.178   5.3362   0.0000   0.0000  ?   ?    18.089   4.5014  ?   ?    42.178   5.3362      ?      ? 
1 1 1    2   21   19 o   39.652   5.8258   15.451   4.1766   21.530   7.7714   12.982   4.9527   44.506   9.0453   34.798   7.3446 9.708328 11.65160 
1 1 1    2   21   21 o   72.361   4.4205   55.153   6.1169   49.750   9.9529   58.432   7.7543   69.087   7.2031   75.635   5.1261 -6.547676 8.840951 
1 1 1    2   21   23 o   22.692   6.5182   2.9860   4.5974  -5.9895   9.7871   5.5273   5.2077   21.294   9.8247   24.089   8.5688 -2.795559 13.03642 
1 1 1    2   21   25 o   27.649   6.0018   8.1505   3.8882   4.0246   5.7254   11.682   5.2970   22.762   8.8126   32.536   8.1499 -9.774374 12.00350 
1 1 1    2   21   27 f   20.478   5.6827   1.3660   3.7436   6.6654   5.5259  -3.1297   5.0896   25.422   8.8477   15.534   7.1338 9.888104 11.36540 
1 1 1    2   21   29 o   46.200   6.3076   28.105   4.9348   32.127   5.8053   17.626   9.3694   55.328   5.2463   37.072   11.473 18.25553 12.61523 
1 1 1    2   21   31 o   20.902   5.8469   3.7347   3.6442   4.6136   5.2048   2.8895   5.1040   21.868   8.4156   19.937   8.1192 1.930660 11.69375 
1 1 1    2   21   33 o   18.320   5.5472   1.7886   3.6284   2.2286   4.9958   1.2975   5.2786   18.569   7.8380   18.071   7.8517 0.4980030 11.09433 
1 1 1    2   21   35 o   26.193   6.0360   9.4057   3.6233   8.2283   4.8834   10.848   5.4043   24.605   8.3311   27.781   8.7365 -3.175829 12.07205 
1 1 1    2   22    0 o   78.754   6.2805   63.551   9.7692   63.551   9.7692   63.551   9.7692   78.754   6.2805   78.754   6.2805 0.000000 0.000000 
1 1 1    2   22    2 o   28.559   6.9491   7.7627   4.8044   6.0446   7.5639   8.9246   6.2205   27.471   10.255   29.647   9.3804 -2.175674 13.89823 
1 1 1    2   22    4 o   25.717   6.8279   5.1379   4.7029   5.1675   7.3600   5.1176   6.1139   26.407   10.051   25.028   9.2444 1.378559 13.65578 
1 1 1    2   22    6 o   27.658   6.6502   7.3451   4.4309   5.6610   6.6633   8.6800   5.9325   26.155   9.6527   29.161   9.1502 -3.006559 13.30038 
1 1 1    2   22    8 o  100.909   2.7261  103.148   5.3185   99.483   8.6326  105.390   6.7522   99.376   4.3434  102.443   3.2956 -3.066719 5.452178 
1 1 1    2   22   10 o   19.447   5.8133   0.5161   3.8747  -0.0805   5.8911   0.9710   5.1439   19.594   8.3993   19.301   8.0391 0.2927456 11.62651 
1 1 1    2   22   12 o   63.955   3.5179   40.963   4.3410   42.700   7.2182   39.979   5.4333   64.926   5.5587   62.984   4.3133 1.942169 7.035887 
1 1 1    2   22   14 o   66.945   3.3901   44.536   4.3844   48.598   7.3368   42.280   5.4682   69.182   5.3025   64.707   4.2253 4.474686 6.780115 
1 1 1    2   22   16 o   20.252   5.6472   2.2884   3.3723   4.2952   5.2024   0.8341   4.4288   22.718   8.5001   17.786   7.4371 4.931753 11.29435 
1 1 1    2   22   18 o   40.627   4.9646   16.620   3.8786   21.279   6.2636   13.723   4.9394   45.401   6.8981   35.853   7.1417 9.548134 9.929152 
1 1 1    2   22   20 o   49.835   6.5426   30.063   6.0442   16.015   9.3442   40.170   7.9255   37.428   11.432   62.242   6.3667 -24.81356 13.08510 
1 1 1    2   22   22 o   47.541   4.4363   23.396   4.1966   23.095   6.2304   23.647   5.6779   47.175   6.6034   47.906   5.9261 -0.7307091 8.872660 
1 1 1    2   22   24 o   38.559   5.6219   16.573   4.2555   11.008   6.1738   21.610   5.8738   31.522   9.2161   45.597   6.4410 -14.07507 11.24381 
1 1 1    2   22   26 o   25.729   7.0075   5.9170   4.9153   6.4739   5.9375   4.7042   8.7627   25.431   9.1390   26.027   10.625 -0.5960712 14.01496 
1 1 1    2   22   28 o   43.302   4.7492   20.236   4.0950   20.279   6.0740   20.201   5.5445   43.191   7.0316   43.414   6.3857 -0.2232666 9.498411 
1 1 1    2   22   30 o   29.274   5.7524   10.025   3.8148   15.923   5.5638   4.7925   5.2407   36.665   7.8185   21.883   8.4398 14.78185 11.50479 
1 1 1    2   22   32 o   40.677   4.8466   19.125   3.8472   21.264   5.5773   17.183   5.3139   43.341   6.4342   38.013   7.2497 5.327885 9.693150 
1 1 1    2   22   34 o   16.255   5.1591  -0.1207   3.4922   1.3689   5.1455  -1.3928   4.7549   17.523   7.6821   14.988   6.8883 2.534304 10.31815 
1 1 1    2   23    1 o   54.092   5.2373   30.192   5.5372   28.495   8.6649   31.364   7.1989   52.656   8.2279   55.527   6.4823 -2.871952 10.47465 
1 1 1    2   23    3 o   71.835   5.0100   54.592   6.9228   64.001   9.2088   42.364   10.498   79.455   5.7949   64.214   8.1744 15.24144 10.02005 
1 1 1    2   23    5 o   59.158   4.5337   35.822   5.3242   32.714   7.7835   38.555   7.2991   56.658   6.8688   61.657   5.9191 -4.999252 9.067315 
1 1 1    2   23    7 o   85.113   3.4566   73.675   5.8364   67.567   8.5818   78.932   7.9610   81.745   5.2491   88.482   4.4987 -6.737305 6.913135 
1 1 1    2   23    9 f   54.461   4.3857   30.636   4.7013   26.485   6.9639   34.112   6.3727   50.919   6.8382   58.004   5.4933 -7.085621 8.771443 
1 1 1    2   23   11 o   62.907   3.7572   39.872   4.6852   42.677   7.2088   37.820   6.1647   64.759   5.5659   61.056   5.0484 3.702492 7.514343 
1 1 1    2   23   13 o   19.454   5.6744   0.5689   3.8566  -4.3390   5.9632   4.0976   5.0563   16.588   7.6594   22.319   8.3742 -5.730568 11.34872 
1 1 1    2   23   15 o   27.115   6.6047   7.0296   4.2202   8.3426   6.9908   6.2767   5.2936   28.923   9.9626   25.306   8.6739 3.616945 13.20944 
1 1 1    2   23   17 f   43.037   6.0284   22.147   4.6562   14.542   8.1995   25.766   5.6567   35.987   10.653   50.086   5.6469 -14.09903 12.05673 
1 1 1    2   23   19 o   25.357   6.4705   5.9909   4.3142   3.2774   6.5571   8.0621   5.7288   23.059   9.2761   27.654   9.0234 -4.594893 12.94100 
1 1 1    2   23   21 o   80.280   3.1458   65.895   5.0090   64.116   7.5247   67.310   6.7124   79.196   4.7506   81.363   4.1250 -2.166977 6.291595 
1 1 1    2   23   23 o   24.143   6.9501   2.9051   4.9774   1.1265   6.0209   6.7444   8.8462   20.298   8.5881   27.988   10.930 -7.690226 13.90023 
1 1 1    2   23   25 o   38.020   6.9725   17.149   5.2280   17.599   6.5201   16.337   8.7488   39.318   8.5311   36.722   11.031 2.596176 13.94490 
1 1 1    2   23   27 o   54.189   4.1662   31.367   4.4550   27.115   6.5022   35.129   6.1161   50.401   6.4505   57.978   5.2745 -7.577003 8.332455 
1 1 1    2   23   29 o   27.629   6.2969   9.0793   3.9655   10.709   5.8632   7.7055   5.3836   29.570   9.0603   25.687   8.7474 3.883465 12.59390 
1 1 1    2   23   31 o   30.561   5.9142   12.008   3.9599   7.3435   5.7027   16.351   5.5028   24.463   8.9401   36.659   7.7450 -12.19587 11.82840 
1 1 1    2   24    0 o   21.145   11.597   6.5912   6.9304   6.5912   6.9304   6.5912   6.9304   21.145   11.597   21.145   11.597 0.000000 0.000000 
1 1 1    2   24    2 o   91.099   3.6475   85.411   6.5025   76.284   9.9619   92.187   8.5832   86.650   5.7483   95.549   4.4916 -8.898254 7.295017 
1 1 1    2   24    4 o   51.826   5.5319   29.538   5.2763   21.454   8.0775   35.555   6.9684   44.551   9.3622   59.100   5.8955 -14.54860 11.06381 
1 1 1    2   24    6 o   84.342   5.3427   72.301   9.0123   72.301   9.0123  ?   ?    84.342   5.3427  ?   ?       ?      ? 
1 1 1    2   24    8 o   35.925   6.6609   14.222   4.8715   12.394   7.0374   15.904   6.7503   33.709   9.8344   38.141   8.9863 -4.431778 13.32179 
1 1 1    2   24   10 o   41.762   6.3836   19.191   5.1835   21.897   7.2103   16.296   7.4570   45.107   8.3035   38.417   9.6981 6.689907 12.76720 
1 1 1    2   24   12 o   33.218   6.9575   11.754   5.1536   7.4283   7.2551   16.160   7.3219   28.102   10.102   38.333   9.5696 -10.23114 13.91503 
1 1 1    2   24   14 o   43.517   6.4474   20.900   5.4287   21.791   7.5733   19.959   7.7858   44.624   8.7989   42.410   9.4264 2.213936 12.89487 
1 1 1    2   24   16 o   29.875   7.3597   9.0707   5.4191   11.093   7.9395   7.3070   7.4150   31.999   10.623   27.751   10.189 4.248041 14.71949 
1 1 1    2   24   18 o   25.907   6.9051   3.0700   5.6752  -6.0615   8.1085   11.838   7.9457   18.969   8.8245   32.844   10.623 -13.87575 13.81025 
1 1 1    2   24   20 o   55.346   5.1992   33.038   5.4933   35.702   7.0084   28.794   8.8459   58.776   5.9620   51.916   8.5195 6.859886 10.39841 
1 1 1    2   24   22 o   42.351   5.5411   19.294   4.5583   24.375   6.8344   15.222   6.1178   47.908   7.1328   36.794   8.4816 11.11404 11.08218 
1 1 1    2   24   24 o   31.003   7.1592   11.540   5.0759   12.205   6.4298   10.440   8.2693   32.022   9.4189   29.985   10.784 2.037403 14.31850 
1 1 1    2   24   26 o   33.179   6.4251   13.043   4.4050   11.693   6.6073   14.124   5.9100   31.441   9.6149   34.917   8.5252 -3.475805 12.85012 
1 1 1    2   24   28 o   23.926   6.4109   5.7134   4.2207   5.0861   6.2141   6.2506   5.7508   23.448   9.1599   24.404   8.9719 -0.9558792 12.82182 
1 1 1    2   24   30 o   21.020   5.8171   3.5009   4.0038  -2.0732   5.7259   8.8340   5.6007   16.137   7.4718   25.903   8.9177 -9.765808 11.63419 
1 1 1    2   25    1 o   25.264   6.8806   4.5039   5.0104   1.8364   6.8902   7.4974   7.2990   22.388   9.3133   28.140   10.131 -5.751818 13.76123 
1 1 1    2   25    3 o   28.920   6.7773   4.3301   5.2550   17.443   8.6717  -3.2795   6.6061   39.530   10.705   18.311   8.3140 21.21880 13.55452 
1 1 1    2   25    5 o   54.652   5.0341   31.056   5.4440   29.305   8.1713   32.453   7.3000   53.111   7.6927   56.194   6.4954 -3.082291 10.06814 
1 1 1    2   25    7 o   64.503   4.8025   42.616   6.1473   41.031   8.1389   44.722   9.3798   63.209   6.4381   65.797   7.1278 -2.587769 9.604973 
1 1 1    2   25    9 o   30.401   8.1875   8.1171   6.2965   8.7077   7.2147   6.2297   12.898   29.352   10.120   31.450   12.874 -2.098095 16.37496 
1 1 1    2   25   11 o   49.793   7.5367   29.774   6.9817   33.635   8.5033   21.787   12.230   56.617   7.5095   42.968   13.070 13.64894 15.07344 
1 1 1    2   25   13 o   32.252   6.5544   11.792   5.0138   3.3203   7.9056   17.493   6.4847   24.584   10.074   39.919   8.3884 -15.33548 13.10881 
1 1 1    2   25   15 o   55.123   4.8927   32.630   5.1801   27.055   8.0846   36.513   6.7469   50.639   7.9826   59.606   5.6596 -8.967319 9.785328 
1 1 1    2   25   17 o   23.494   6.5515   2.1587   4.6075   8.4341   7.6553  -1.4057   5.7695   28.968   10.380   18.020   7.9959 10.94882 13.10301 
1 1 1    2   25   19 o   39.510   5.9228   13.546   4.9534   33.784   8.6903   3.8066   6.0285   56.281   7.7205   22.740   8.9839 33.54082 11.84552 
1 1 1    2   25   21 o   18.998   5.9194  -0.5574   4.3569  -1.2326   6.6896  -0.0599   5.7416   19.263   8.5733   18.732   8.1643 0.5306110 11.83885 
1 1 1    2   25   23 o   19.840   6.6583  -7.8098   6.5349  -3.4629   11.439  -9.9159   7.9621   23.123   10.651   16.557   7.9933 6.566607 13.31661 
1 1 1    2   25   25 o   17.471   5.6179  -2.6140   4.2978   1.2944   6.5617  -5.5505   5.6876   20.176   8.7600   14.765   7.0361 5.410975 11.23585 
1 1 1    2   25   27 o   17.493   5.5825  -1.1983   4.1531   1.2838   6.1619  -3.2643   5.6218   19.341   8.4436   15.645   7.3050 3.696598 11.16502 
1 1 1    2   25   29 o   14.410   5.0380  -8.9903   4.8849 -10.3679   6.0813  -6.4851   8.2011   12.617   6.2670   16.203   7.8900 -3.585386 10.07609 
1 1 1    2   26    0 o   17.909   10.883   3.6044   7.1144   3.6044   7.1144   3.6044   7.1144   17.909   10.883   17.909   10.883 0.000000 0.000000 
1 1 1    2   26    2 o   46.272   6.9606   24.147   6.1062   25.939   7.6208   20.933   10.205   49.790   7.6529   42.754   11.629 7.036545 13.92124 
1 1 1    2   26    4 o   21.274   6.6518  -1.3890   5.4759  -0.5266   8.6342  -1.9694   7.0825   22.787   9.9708   19.761   8.8074 3.026003 13.30370 
1 1 1    2   26    6 o   42.715   6.7060   20.618   5.5727   17.821   8.2798   22.934   7.5347   39.628   10.339   45.802   8.5432 -6.173840 13.41196 
1 1 1    2   26    8 o   24.073   7.0810   2.2235   5.7876   5.2720   7.6840  -1.7736   8.7986   25.997   10.180   22.149   9.8459 3.847343 14.16206 
1 1 1    2   26   10 o   61.436   4.7088   39.240   5.7358   38.782   8.6628   39.597   7.6538   60.960   7.1053   61.913   6.1811 -0.9527092 9.417611 
1 1 1    2   26   12 o   26.504   7.0704   5.9328   5.0702   8.0210   7.8888   4.4632   6.6180   28.790   10.516   24.218   9.4544 4.572098 14.14090 
1 1 1    2   26   14 o   38.765   6.7713   16.740   5.1834   18.556   7.9637   15.405   6.8275   40.464   9.9066   37.065   9.2336 3.398426 13.54253 
1 1 1    2   26   16 o   51.806   7.1260   31.937   6.8443   36.550   8.6227   24.081   11.253   58.804   7.3317   44.808   12.221 13.99583 14.25197 
1 1 1    2   26   18 o   40.868   7.6304   20.600   6.4583   24.282   8.2583   14.801   10.363   46.263   9.2524   35.473   12.136 10.78943 15.26074 
1 1 1    2   26   20 o   38.049   8.2669   18.108   6.7384   15.940   8.5302   21.707   10.989   35.656   10.929   40.443   12.406 -4.787609 16.53374 
1 1 1    2   26   22 o   25.242   11.298   0.0392   11.766   0.0392   11.766  ?   ?    25.242   11.298  ?   ?       ?      ? 
1 1 1    2   26   24 o   24.969   7.2749   4.6113   5.5644   2.2422   6.7828   9.4873   9.7307   21.198   9.0473   28.739   11.395 -7.541067 14.54980 
1 1 1    2   26   26 o   21.024   6.6127   1.9833   5.3781   2.3059   6.5977   1.3443   9.2844   20.245   8.7869   21.804   9.8844 -1.558788 13.22541 
1 1 1    2   26   28 o   21.538   6.2271   5.8224   4.3626   3.5205   6.3838   7.8393   5.9756   19.683   8.5935   23.393   9.0143 -3.709690 12.45411 
1 1 1    2   27    1 o   30.380   8.1942   4.6161   6.5308   17.165   12.604   0.0106   7.6357   38.935   13.381   21.826   9.4626 17.10911 16.38845 
1 1 1    2   27    3 o   25.862   7.6310   3.3308   6.3682  -5.6817   13.035   6.1560   7.2984   25.155   11.495   26.570   10.039 -1.415401 15.26209 
1 1 1    2   27    5 o   33.641   7.5171   12.296   5.6260   14.284   8.5634   10.786   7.4624   35.682   10.953   31.600   10.299 4.082508 15.03428 
1 1 1    2   27    7 o   72.369   4.5104   54.188   6.4509   55.080   9.9407   53.539   8.4787   72.691   6.8376   72.048   5.8841 0.6433105 9.020877 
1 1 1    2   27    9 o   63.501   4.6154   42.151   5.8233   40.696   8.6473   43.358   7.8773   62.329   6.9368   64.673   6.0901 -2.343300 9.230834 
1 1 1    2   27   11 o   25.074   6.9910   4.4494   5.2866   1.3704   7.8900   6.9577   7.1215   23.020   9.7894   27.128   9.9831 -4.107784 13.98190 
1 1 1    2   27   13 o   22.083   6.4352   0.7356   5.1406  -7.4157   7.9778   6.5229   6.7221   17.989   8.4724   26.177   9.6884 -8.187847 12.87033 
1 1 1    2   27   15 o   24.591   6.8907   4.6213   5.1152   2.0913   7.8187   6.5144   6.7634   23.134   9.7872   26.047   9.7025 -2.912233 13.78147 
1 1 1    2   27   17 o   27.922   6.6320   8.3590   5.1656  -1.1896   8.3128   14.365   6.5930   21.064   9.4609   34.780   9.2965 -13.71581 13.26397 
1 1 1    2   27   19 f   35.911   10.879   15.882   8.4849   15.882   8.4849  ?   ?    35.911   10.879  ?   ?       ?      ? 
1 1 1    2   27   21 o   40.870   6.8879   21.138   5.3948   20.774   9.0740   21.337   6.7093   39.280   11.074   42.459   8.1933 -3.178619 13.77576 
1 1 1    2   27   23 o   34.289   6.7250   14.837   4.7496   15.260   7.1889   14.510   6.3272   34.429   9.9060   34.148   9.0980 0.2815704 13.44999 
1 1 1    2   27   25 o   16.500   5.4534  -2.7274   4.5045  -3.7042   6.5965  -1.8740   6.1659   16.283   7.6794   16.716   7.7450 -0.4322109 10.90677 
1 1 1    2   28    0 o   33.210   12.926   15.905   8.1482   15.905   8.1482   15.905   8.1482   33.210   12.926   33.210   12.926 -0.000000 0.000000 
1 1 1    2   28    2 o   29.705   7.6712   5.7417   6.2727   16.405   10.213  -0.7172   7.9485   37.736   12.028   21.675   9.5249 16.06126 15.34243 
1 1 1    2   28    4 o   53.291   5.6847   30.612   5.8304   25.019   8.1893   36.361   8.3028   47.640   8.9250   58.941   7.0433 -11.30077 11.36937 
1 1 1    2   28    6 o   20.510   9.0766   0.0000   0.0000  ?   ?   -1.2716   7.3672  ?   ?    20.510   9.0766      ?      ? 
1 1 1    2   28    8 o   76.222   5.6447   0.0000   0.0000  ?   ?    60.115   8.6050  ?   ?    76.222   5.6447      ?      ? 
1 1 1    2   28   10 o   26.173   9.8717   0.0000   0.0000  ?   ?    6.4161   7.0462  ?   ?    26.173   9.8717      ?      ? 
1 1 1    2   28   12 o   23.428   6.5000  -1.6029   5.3589   11.686   8.1679 -11.6468   7.1009   31.949   10.774   14.907   7.2739 17.04171 12.99996 
1 1 1    2   28   14 o   58.151   5.0537   35.077   5.7280   48.162   9.2659   26.984   7.2871   66.641   6.9521   49.662   7.3367 16.97858 10.10741 
1 1 1    2   28   16 o   24.603   6.9410   5.0831   5.1920   3.0853   7.9639   6.5600   6.8472   23.548   9.9158   25.657   9.7153 -2.108486 13.88201 
1 1 1    2   28   18 o   22.087   6.6324   2.0171   4.9624   5.8039   8.2345  -0.1425   6.2184   25.305   10.310   18.869   8.3459 6.436445 13.26483 
1 1 1    2   28   20 o   18.327   5.9591  -3.0325   4.9977  -8.2659   8.5731  -0.3385   6.1509   17.893   8.5537   18.761   8.2992 -0.8677731 11.91813 
1 1 1    2   28   22 o   21.141   8.8637   0.0000   0.0000  ?   ?    3.7148   6.3179  ?   ?    21.141   8.8637      ?      ? 
1 1 1    2   28   24 o   19.051   6.2368   1.4891   5.5638  -5.5219   11.213   3.7792   6.4084   18.497   9.0502   19.604   8.5841 -1.107197 12.47370 
1 1 1    2   29    1 o   33.651   8.1834   12.107   6.4992   9.3178   8.1399   17.013   10.795   29.700   10.698   37.602   12.386 -7.902016 16.36675 
1 1 1    2   29    3 o   20.678   6.5352  -1.6585   5.5453  -1.1015   7.8119  -2.2241   7.8729   20.978   9.3070   20.377   9.1768 0.6011257 13.07033 
1 1 1    2   29    5 o   43.628   6.9316   21.124   5.9393   30.361   9.2615   14.672   7.7404   51.811   9.2730   35.445   10.305 16.36575 13.86316 
1 1 1    2   29    7 o   27.700   7.1594   7.3850   5.5343   1.9016   8.1274   12.126   7.5571   23.145   9.8917   32.256   10.353 -9.111015 14.31880 
1 1 1    2   29    9 o   23.663   6.8376   2.8617   5.2792   8.1844   8.0521  -1.1513   6.9916   27.838   10.537   19.489   8.7166 8.349810 13.67523 
1 1 1    2   29   11 o   27.864   7.3498   7.0065   7.0011   15.045   7.9470 -20.8606   14.796   34.857   10.522   20.870   10.265 13.98654 14.69962 
1 1 1    2   29   13 o   26.821   7.3059   6.9981   5.6063   4.7939   8.4593   8.7245   7.4864   25.365   10.411   28.276   10.252 -2.911276 14.61185 
1 1 1    2   29   15 o   25.513   6.8127   4.6138   5.1114   13.670   8.1562  -1.2433   6.5593   32.530   10.767   18.496   8.3505 14.03443 13.62545 
1 1 1    2   29   17 o   21.534   6.5505   0.2793   5.0597   6.1382   8.2930  -3.1948   6.3859   25.814   10.412   17.253   7.9510 8.561298 13.10092 
1 1 1    2   29   19 o   28.062   6.7421   10.769   5.1382   3.1806   8.4080   15.292   6.4914   22.177   9.7704   33.946   9.2931 -11.76885 13.48415 
1 1 1    2   29   21 f   19.957   9.2299   1.5954   8.7053   1.5954   8.7053  ?   ?    19.957   9.2299  ?   ?       ?      ? 
1 1 1    2   30    0 o   15.299   10.184  -0.2944   8.0192  -0.2944   8.0192  -0.2944   8.0192   15.299   10.184   15.299   10.184 -0.000000 0.000000 
1 1 1    2   30    2 o   26.044   7.2258   5.4189   5.8056   0.2334   8.0175   11.135   8.4179   21.499   9.4972   30.589   10.893 -9.089642 14.45169 
1 1 1    2   30    4 f   23.668   7.3519   1.5666   6.5782   3.9809   7.8618  -4.0698   12.012   23.985   9.9611   23.350   10.816 0.6346455 14.70389 
1 1 1    2   30    6 o   23.326   6.9742   1.9102   5.6165   6.6975   8.7574  -1.4347   7.3202   26.923   10.766   19.729   8.8688 7.194605 13.94842 
1 1 1    2   30    8 o   25.804   7.1756   5.6264   5.4743   8.6945   8.1431   3.0964   7.3945   28.523   10.642   23.085   9.6285 5.437834 14.35128 
1 1 1    2   30   10 o   21.648   6.6961  -0.8045   5.8940   5.4356   8.1010  -7.8229   8.5914   25.194   10.239   18.102   8.6318 7.091812 13.39225 
1 1 1    2   30   12 o   22.050   6.5866   3.3116   4.9061   4.6681   7.7438   2.4021   6.3411   23.523   9.8349   20.577   8.7639 2.946495 13.17313 
1 1 1    2   30   14 o   62.221   4.8737   40.307   5.9050   51.926   9.8171   33.720   7.3917   68.717   7.1431   55.725   6.6323 12.99231 9.747359 
1 1 1    2   30   16 o   22.271   6.6845   2.9981   5.1985   9.0252   8.2908  -0.9066   6.6733   26.380   10.500   18.163   8.2758 8.217216 13.36898 
1 1 1    2   30   18 o   15.996   5.5078  -8.0343   5.0973  -0.4659   8.6268 -12.0940   6.3182   19.357   9.0426   12.634   6.2908 6.723005 11.01553 
1 1 1    2   30   20 o   19.261   6.1861   0.6423   5.2154  -2.8252   8.7716   2.5385   6.4864   18.769   8.8528   19.754   8.6430 -0.9845791 12.37226 
1 1 1    2   31    1 f   18.863   6.1958  -4.1442   5.6750  -2.7609   8.1642  -5.4375   7.8939   19.678   9.0362   18.048   8.4792 1.629421 12.39155 
1 1 1    2   31    3 o   31.692   7.4918   12.866   5.6815   15.799   8.0455   9.9484   8.0243   34.782   10.604   28.602   10.585 6.179802 14.98351 
1 1 1    2   31    5 o   16.908   5.6760  -7.6567   5.3442 -13.8717   7.5060  -1.2670   7.6108   14.310   7.0785   19.507   8.8749 -5.197079 11.35203 
1 1 1    2   31    7 o   32.733   11.059   14.157   8.6051   14.157   8.6051  ?   ?    32.733   11.059  ?   ?       ?      ? 
1 1 1    2   31    9 o   22.097   6.6224   0.9551   5.5061  -5.7737   8.0813   6.7852   7.5223   18.270   8.5823   25.924   10.088 -7.653372 13.24476 
1 1 1    2   31   11 o   32.591   6.8867   14.777   5.3594   7.6456   8.1029   20.322   7.1457   25.432   10.278   39.750   9.1688 -14.31852 13.77337 
1 1 1    2   31   13 o   28.221   7.3293   10.875   5.3608   10.925   8.7639   10.845   6.7765   28.081   10.897   28.361   9.8048 -0.2801266 14.65858 
1 1 1    2   31   15 o   22.332   6.6916   6.6486   5.4389   1.9581   8.9365   9.4081   6.8546   20.058   9.3053   24.607   9.6187 -4.548780 13.38315 
1 1 1    2   31   17 o   20.955   6.4631   2.0695   5.5877  -5.8916   8.5750   7.9447   7.3665   17.421   8.3819   24.490   9.8401 -7.068991 12.92610 
1 1 1    2   32    0 o   15.796   10.323   1.7093   7.7445   1.7093   7.7445   1.7093   7.7445   15.796   10.323   15.796   10.323 -0.000000 0.000000 
1 1 1    2   32    2 o   24.018   7.0593   5.1168   5.8447   0.3153   8.2840   9.8761   8.2474   20.624   9.3438   27.413   10.585 -6.788794 14.11868 
1 1 1    2   32    4 o   25.522   7.3067   3.0532   6.0966  -4.8272   7.4926   18.493   10.488   17.118   8.1185   33.925   12.151 -16.80675 14.61337 
1 1 1    2   32    6 o   28.037   6.6486   8.8509   5.2650   18.533   7.5638  -0.2505   7.3333   36.807   10.011   19.268   8.7514 17.53968 13.29721 
1 1 1    2   32    8 o   21.993   6.7706   2.9028   5.5696   6.7030   8.4875   0.0289   7.3810   24.566   10.285   19.420   8.8078 5.146400 13.54121 
1 1 1    2   32   10 o   17.281   5.8119  -3.8087   5.4253   0.1552   8.2294  -6.8559   7.2153   19.223   8.9225   15.339   7.4499 3.884449 11.62376 
1 1 1    2   32   12 o   19.862   6.7383  -1.5642   7.1876  -4.5223   8.7951   4.3839   12.472   17.383   8.3943   22.341   10.543 -4.958672 13.47669 
1 1 1    2   33    1 o   23.942   7.3783   9.9798   6.8021   6.6418   12.020   11.552   8.2503   22.461   10.535   25.424   10.333 -2.963394 14.75656 
1 1 1    2   33    3 o   17.961   5.9777  -0.6762   5.5652  -3.1867   7.8652   1.8409   7.8755   16.844   8.0855   19.078   8.8065 -2.234566 11.95535 
1 1 1    2   33    5 o   18.066   6.1437  -4.0778   6.2091   2.0101   9.9994  -7.8981   7.9212   20.619   9.6597   15.513   7.5940 5.105550 12.28733 
1 1 1    2   33    7 o   24.908   7.0770   8.0706   5.6553   12.705   7.9784   3.3913   8.0173   28.574   10.559   21.242   9.4257 7.331728 14.15406 
1 1 1    3    0    1 f   31.808   1.1803   10.160   0.7486   10.160   0.7486   10.160   0.7486   31.808   1.1803   31.808   1.1803 -0.000000 0.000000 
1 1 1    3    0    3 o   35.377   1.1222   12.553   0.7923   12.553   0.7923   12.553   0.7923   35.377   1.1222   35.377   1.1222 0.000000 0.000000 
1 1 1    3    0    5 o   76.563   1.3090   58.672   2.0032   58.672   2.0032   58.672   2.0032   76.563   1.3090   76.563   1.3090 -0.000000 0.000000 
1 1 1    3    0    7 o  626.260   6.5652  3924.93   82.210  3924.93   82.210  3924.93   82.210  626.260   6.5652  626.260   6.5652 -0.000000 0.000000 
1 1 1    3    0    9 o  506.428   7.6640  2568.73   77.585  2568.73   77.585  2568.73   77.585  506.428   7.6640  506.428   7.6640 0.000000 0.000000 
1 1 1    3    0   11 o  256.924   3.1262  660.562   16.058  660.562   16.058  660.562   16.058  256.924   3.1262  256.924   3.1262 0.000000 0.000000 
1 1 1    3    0   13 o   53.618   3.2769   29.078   3.4869   29.078   3.4869   29.078   3.4869   53.618   3.2769   53.618   3.2769 -0.000000 0.000000 
1 1 1    3    0   15 o  553.660   5.9509  3068.20   65.879  3068.20   65.879  3068.20   65.879  553.660   5.9509  553.660   5.9509 0.000000 0.000000 
1 1 1    3    0   17 o  151.976   3.9306  231.474   11.929  231.474   11.929  231.474   11.929  151.976   3.9306  151.976   3.9306 -0.000000 0.000000 
1 1 1    3    0   19 o  215.050   3.1206  462.821   13.415  462.821   13.415  462.821   13.415  215.050   3.1206  215.050   3.1206 -0.000000 0.000000 
1 1 1    3    0   21 o  184.872   4.3706  342.531   16.140  342.531   16.140  342.531   16.140  184.872   4.3706  184.872   4.3706 -0.000000 0.000000 
1 1 1    3    0   23 f  532.920   8.3241  2847.15   88.673  2847.15   88.673  2847.15   88.673  532.920   8.3241  532.920   8.3241 -0.000000 0.000000 
1 1 1    3    0   25 o   48.075   9.2767   25.522   7.9821   25.522   7.9821   25.522   7.9821   48.075   9.2767   48.075   9.2767 -0.000000 0.000000 
1 1 1    3    0   27 o   32.831   11.571   14.266   6.8833   14.266   6.8833   14.266   6.8833   32.831   11.571   32.831   11.571 -0.000000 0.000000 
1 1 1    3    0   29 o   11.704   7.6793  -0.3137   4.3353  -0.3137   4.3353  -0.3137   4.3353   11.704   7.6793   11.704   7.6793 0.000000 0.000000 
1 1 1    3    0   31 o  163.864   3.1762  269.371   10.401  269.371   10.401  269.371   10.401  163.864   3.1762  163.864   3.1762 0.000000 0.000000 
1 1 1    3    0   33 o   36.905   7.8511   15.529   5.0916   15.529   5.0916   15.529   5.0916   36.905   7.8511   36.905   7.8511 -0.000000 0.000000 
1 1 1    3    0   35 o   6.9770   5.1715 -12.4089   4.7519 -12.4089   4.7519 -12.4089   4.7519   6.9770   5.1715   6.9770   5.1715 -0.000000 0.000000 
1 1 1    3    0   37 o   11.799   8.0034  -2.0314   5.4201  -2.0314   5.4201  -2.0314   5.4201   11.799   8.0034   11.799   8.0034 0.000000 0.000000 
1 1 1    3    0   39 o   35.564   14.109   18.889   9.6379   18.889   9.6379   18.889   9.6379   35.564   14.109   35.564   14.109 0.000000 0.000000 
1 1 1    3    0   41 o   98.856   4.3641   99.781   8.5922   99.781   8.5922   99.781   8.5922   98.856   4.3641   98.856   4.3641 0.000000 0.000000 
1 1 1    3    0   43 o   17.227   10.181   4.5675   5.9094   4.5675   5.9094   4.5675   5.9094   17.227   10.181   17.227   10.181 0.000000 0.000000 
1 1 1    3    0   45 o   22.866   10.589   9.0719   5.3125   9.0719   5.3125   9.0719   5.3125   22.866   10.589   22.866   10.589 0.000000 0.000000 
1 1 1    3    1    0 o  231.462   1.7893  535.860   8.2821  535.860   8.2821  535.860   8.2821  231.462   1.7893  231.462   1.7893 -0.000000 0.000000 
1 1 1    3    1    2 o  203.645   1.1376  414.699   4.6331  411.676   6.5112  417.801   6.5940  202.893   1.6046  204.397   1.6130 -1.503784 2.275218 
1 1 1    3    1    4 f  239.290   1.5070  572.497   7.2103  578.815   10.333  566.501   10.066  240.576   2.1476  238.004   2.1147 2.572556 3.013939 
1 1 1    3    1    6 o  649.847   3.9043  4223.66   50.730  4290.28   72.785  4160.73   70.744  654.826   5.5576  644.868   5.4851 9.958130 7.808569 
1 1 1    3    1    8 f  733.469   5.4168  5386.53   79.453  5339.58  111.390  5435.15  113.364  730.221   7.6272  736.718   7.6938 -6.497498 10.83368 
1 1 1    3    1   10 o  254.435   2.6733  651.038   12.888  658.146   15.909  637.466   21.984  256.491   3.1012  252.379   4.3553 4.111984 5.346605 
1 1 1    3    1   12 f  367.921   2.9269  1354.86   21.536  1363.87   30.645  1346.07   30.273  369.128   4.1510  366.713   4.1276 2.414429 5.853846 
1 1 1    3    1   14 o   96.526   1.8526   93.212   3.5755   95.647   5.0587   90.781   5.0544   97.786   2.5866   95.265   2.6528 2.520958 3.705137 
1 1 1    3    1   16 o  246.797   2.7698  609.256   12.938  609.135   15.907  609.494   22.240  246.775   3.2231  246.818   4.5054 -0.4312134E-01 5.539527 
1 1 1    3    1   18 o  480.487   4.5947  2300.42   41.415  2280.96   50.368  2341.04   72.769  477.443   5.2748  483.531   7.5248 -6.088654 9.189404 
1 1 1    3    1   20 o  139.648   2.5189  191.143   6.5610  184.490   7.8900  206.054   11.812  135.803   2.9050  143.494   4.1159 -7.691299 5.037803 
1 1 1    3    1   22 o  546.720   5.1961  3020.56   54.229  3076.65   67.644  2919.67   90.723  554.122   6.1037  539.318   8.4109 14.80414 10.39226 
1 1 1    3    1   24 o  310.087   3.2047  953.072   16.892  944.457   19.291  981.391   34.975  307.221   3.1395  312.953   5.5879 -5.731323 6.409472 
1 1 1    3    1   26 o  170.769   2.7378  286.678   8.6112  278.427   10.262  306.320   15.833  166.757   3.0768  174.782   4.5294 -8.025543 5.475573 
1 1 1    3    1   28 o  195.481   2.7990  384.856   10.275  387.786   12.561  378.929   17.864  196.719   3.1926  194.243   4.5984 2.475418 5.598038 
1 1 1    3    1   30 o   91.956   3.1020   84.174   5.2471   82.825   6.2659   87.341   9.5997   90.840   3.4489   93.072   5.1571 -2.231972 6.204064 
1 1 1    3    1   32 o   40.513   5.1156   17.011   3.8336   16.843   4.7176   17.339   6.5777   40.736   5.7905   40.290   8.4348 0.4453011 10.23116 
1 1 1    3    1   34 o   37.156   5.1018   14.719   3.6525   14.192   5.1684   15.245   5.1624   36.440   7.3493   37.872   7.0782 -1.432205 10.20355 
1 1 1    3    1   36 o   55.611   3.9047   31.785   4.3256   28.270   6.0495   35.461   6.1875   52.395   5.7730   58.826   5.2592 -6.431637 7.809366 
1 1 1    3    1   38 o   60.706   8.3190   0.0000   0.0000  ?   ?    39.288   10.100  ?   ?    60.706   8.3190      ?      ? 
1 1 1    3    1   40 o   24.822   7.0499   4.0506   4.9759   9.2512   9.1838   1.8896   5.9201   29.280   11.203   20.365   8.5610 8.915037 14.09980 
1 1 1    3    1   42 o   38.248   6.8464   18.307   5.0010   17.656   6.0556   19.704   8.8688   38.445   8.1265   38.051   11.021 0.3940926 13.69276 
1 1 1    3    1   44 o   16.281   5.2465  -2.0151   3.8766  -5.5963   5.3173   2.0479   5.6637   13.690   6.5901   18.872   8.1654 -5.182635 10.49297 
1 1 1    3    2    1 o  131.571   0.8380  173.062   2.2045  175.374   3.1587  170.867   3.0781  132.427   1.1926  130.714   1.1774 1.712769 1.675910 
1 1 1    3    2    3 o  386.994   2.1977  1499.07   16.858  1488.95   25.564  1506.86   22.426  385.833   3.3129  388.155   2.8888 -2.322357 4.395460 
1 1 1    3    2    5 o  206.254   1.3892  425.437   5.7303  432.541   8.1190  418.386   8.0887  207.969   1.9520  204.538   1.9773 3.431427 2.778476 
1 1 1    3    2    7 o  226.730   1.9510  514.098   8.8464  507.978   12.443  520.355   12.580  225.366   2.7605  228.095   2.7576 -2.729111 3.901938 
1 1 1    3    2    9 o  179.018   2.4929  320.463   8.9158  317.585   12.302  323.647   12.940  178.173   3.4523  179.862   3.5971 -1.689362 4.985756 
1 1 1    3    2   11 o  217.219   1.9973  472.042   8.6770  470.270   12.238  473.832   12.305  216.809   2.8223  217.629   2.8270 -0.8193359 3.994644 
1 1 1    3    2   13 o  413.408   3.9482  1717.39   30.992  1730.26   38.309  1693.03   52.723  415.754   4.6072  411.062   6.4131 4.691681 7.896431 
1 1 1    3    2   15 o  227.486   2.6057  517.832   11.257  518.109   13.892  517.303   19.210  227.589   3.0520  227.383   4.2242 0.2060852 5.211450 
1 1 1    3    2   17 o  272.275   3.4443  740.312   18.737  706.545   25.826  777.838   27.226  265.733   4.8594  278.817   4.8825 -13.08380 6.888585 
1 1 1    3    2   19 o  322.354   3.3761  1030.32   20.381  1013.21   24.699  1066.82   36.080  318.236   3.8806  326.471   5.5258 -8.234528 6.752295 
1 1 1    3    2   21 o  426.159   3.9210  1837.72   29.303  1858.03   34.155  1781.09   57.038  430.851   3.9636  421.467   6.7666 9.384674 7.842044 
1 1 1    3    2   23 o  137.609   2.4943  188.922   5.8669  188.402   6.7272  190.574   11.990  137.238   2.4509  137.980   4.3450 -0.7421265 4.988544 
1 1 1    3    2   25 o  107.227   2.7293  118.277   4.9925  121.327   5.7625  109.100   9.9969  110.114   2.6166  104.340   4.7906 5.773804 5.458579 
1 1 1    3    2   27 o  178.992   2.5912  318.844   8.0309  316.523   9.2568  325.906   16.148  177.797   2.6032  180.187   4.4810 -2.389832 5.182300 
1 1 1    3    2   29 o   54.822   4.1247   30.887   4.1320   31.698   4.9649   29.058   7.4528   56.134   4.4224   53.510   6.9639 2.623341 8.249440 
1 1 1    3    2   31 f  176.076   3.1655  311.804   11.094  305.189   14.905  320.022   16.612  174.048   4.2818  178.105   4.6635 -4.056686 6.331069 
1 1 1    3    2   33 o   39.617   6.4322   16.124   5.0965   16.124   5.0965  ?   ?    39.617   6.4322  ?   ?       ?      ? 
1 1 1    3    2   35 o   17.567   5.2776  -0.8427   3.4177  -4.2757   4.6827   3.0706   4.9995   14.168   6.6327   20.967   8.2108 -6.799130 10.55513 
1 1 1    3    2   37 o   52.795   5.0821   28.405   5.0167   26.953   6.0379   31.643   9.0152   51.077   5.9106   54.513   8.2689 -3.435532 10.16412 
1 1 1    3    2   39 o   19.088   5.7776  -0.9083   4.1643  -5.1965   5.7425   3.8479   6.0477   15.469   7.2603   22.706   8.9894 -7.237089 11.55516 
1 1 1    3    2   41 o   18.456   5.5852  -1.6067   4.1527  -8.6836   6.1267   4.4079   5.6482   14.356   6.9452   22.557   8.7489 -8.200997 11.17044 
1 1 1    3    2   43 o   46.993   5.0947   25.547   4.6532   28.534   6.6116   22.616   6.5501   50.424   6.5560   43.563   7.8002 6.861172 10.18939 
1 1 1    3    2   45 o   22.617   5.7941   6.3420   3.4685   7.9811   4.7011   4.3836   5.1385   24.807   8.1741   20.427   8.2139 4.379890 11.58814 
1 1 1    3    3    0 o  254.261   2.2799  646.671   11.592  646.671   11.592  646.671   11.592  254.261   2.2799  254.261   2.2799 0.000000 0.000000 
1 1 1    3    3    2 o  342.391   2.0968  1171.63   14.351  1146.15   19.921  1199.13   20.693  338.523   2.9423  346.258   2.9881 -7.734650 4.193539 
1 1 1    3    3    4 o   81.179   1.2735   65.467   1.5640   65.238   1.7183   66.573   3.7763   80.769   1.0637   81.589   2.3142 -0.8194733 2.546996 
1 1 1    3    3    6 o  124.131   1.7015  150.500   3.9939  143.561   4.8555  165.017   7.0232  119.812   2.0263  128.449   2.7338 -8.637466 3.402908 
1 1 1    3    3    8 o  461.611   4.9245  2133.08   45.448  2164.47   65.314  2103.62   63.280  464.896   7.0246  458.326   6.9034 6.570221 9.848942 
1 1 1    3    3   10 o  182.975   1.9968  335.276   6.2187  335.585   7.1232  334.285   12.752  183.172   1.9444  182.778   3.4882 0.3942261 3.993560 
1 1 1    3    3   12 o  434.704   3.8237  1922.20   29.416  1957.53   34.528  1828.68   56.178  442.263   3.9035  427.145   6.5760 15.11758 7.647308 
1 1 1    3    3   14 o   51.096   2.6061   23.058   2.1699   21.137   2.4007   31.634   5.0725   45.969   2.6112   56.223   4.5110 -10.25420 5.212255 
1 1 1    3    3   16 o  227.083   2.4329  524.412   9.7096  534.202   11.353  497.741   18.738  231.111   2.4561  223.054   4.2004 8.057358 4.865761 
1 1 1    3    3   18 o  316.558   3.1042  993.314   16.735  985.081   19.131  1020.15   34.538  313.826   3.0480  319.289   5.4086 -5.463043 6.208340 
1 1 1    3    3   20 o  338.630   4.0470  1147.60   27.390  1171.29   39.614  1125.90   37.913  341.969   5.7920  335.291   5.6538 6.678284 8.093969 
1 1 1    3    3   22 o  169.413   2.4019  287.093   8.1384  287.093   8.1384  ?   ?   169.413   2.4019  ?   ?       ?      ? 
1 1 1    3    3   24 o   52.720   3.8493   23.517   3.5308   19.762   3.9816   37.339   7.6392   44.422   4.4816   61.019   6.2597 -16.59700 7.698577 
1 1 1    3    3   26 o  164.619   2.5501  265.464   7.1358  260.211   8.1290  283.105   14.897  161.232   2.5209  168.006   4.4336 -6.773315 5.100167 
1 1 1    3    3   28 o  188.936   2.6249  355.378   8.5080  352.935   9.7636  363.085   17.343  187.734   2.6004  190.139   4.5606 -2.404419 5.249862 
1 1 1    3    3   30 o   86.921   3.1598   75.420   5.0023   74.491   5.9355   77.697   9.2934   86.128   3.4457   87.714   5.2976 -1.585388 6.319572 
1 1 1    3    3   32 o  129.009   4.7219   0.0000   0.0000  ?   ?   168.234   12.183  ?   ?   129.009   4.7219      ?      ? 
1 1 1    3    3   34 o   48.854   5.7249   28.934   4.6042   33.669   5.4998   17.840   8.4183   57.601   4.7740   40.107   10.407 17.49440 11.44981 
1 1 1    3    3   36 o   73.030   3.9525   51.286   5.2138   47.064   6.0692   63.175   10.186   68.015   4.4616   78.045   6.5254 -10.03038 7.904910 
1 1 1    3    3   38 o   22.919   6.2079   3.4708   4.2403  -0.5468   6.0363   7.3844   5.9577   19.056   8.3376   26.783   9.1998 -7.727198 12.41581 
1 1 1    3    3   40 o   20.888   6.2068   2.0781   4.4578  -1.4727   7.3720   4.1248   5.5970   19.713   8.8787   22.064   8.6755 -2.351637 12.41354 
1 1 1    3    3   42 o   36.956   5.9103   16.498   4.2730   17.336   6.0028   15.638   6.0838   38.114   8.1165   35.797   8.5936 2.316753 11.82065 
1 1 1    3    3   44 o   29.712   6.1947   12.102   3.9577   10.078   5.3960   14.458   5.8225   26.967   8.7574   32.458   8.7639 -5.490805 12.38944 
1 1 1    3    4    1 o  358.990   2.6931  1288.26   19.327  1263.68   26.850  1314.68   27.843  355.440   3.7769  362.540   3.8400 -7.099731 5.386152 
1 1 1    3    4    3 f  399.830   2.9883  1598.64   23.890  1620.01   34.254  1578.40   33.337  402.430   4.2559  397.230   4.1962 5.199646 5.976686 
1 1 1    3    4    5 o  261.834   2.5414  685.490   12.523  686.524   21.781  684.979   15.306  261.970   4.1572  261.698   2.9244 0.2717896 5.082807 
1 1 1    3    4    7 o  278.323   3.1346  774.473   17.435  789.573   25.249  760.710   24.105  280.912   4.4942  275.734   4.3710 5.177826 6.269241 
1 1 1    3    4    9 o  337.370   5.2927  1139.70   35.712  1139.70   35.712  ?   ?   337.370   5.2927  ?   ?       ?      ? 
1 1 1    3    4   11 o  447.036   4.1540  2000.93   34.824  1998.49   42.415  2005.95   60.998  446.767   4.7469  447.305   6.8184 -0.5373230 8.308033 
1 1 1    3    4   13 o  226.610   2.3290  521.851   9.2337  530.787   10.765  496.982   17.960  230.363   2.3366  222.857   4.0294 7.505692 4.657919 
1 1 1    3    4   15 o  523.140   4.5346  2796.53   42.405  2870.62   50.180  2611.45   79.312  535.636   4.6842  510.643   7.7659 24.99289 9.069188 
1 1 1    3    4   17 o  342.011   5.5985   0.0000   0.0000  ?   ?   1170.56   38.295  ?   ?   342.011   5.5985      ?      ? 
1 1 1    3    4   19 o  251.095   2.8289  624.558   13.084  614.914   15.639  647.056   23.886  247.927   3.1540  254.264   4.6972 -6.336975 5.657845 
1 1 1    3    4   21 o  317.464   3.1456  1005.31   17.238  1001.73   19.855  1016.27   34.738  316.411   3.1375  318.517   5.4530 -2.105591 6.291235 
1 1 1    3    4   23 f  421.508   3.9123  1790.52   28.774  1801.89   33.408  1757.88   56.628  424.297   3.9369  418.719   6.7621 5.577820 7.824637 
1 1 1    3    4   25 o   62.614   3.8263   43.199   3.8136   46.249   4.3443   32.952   7.9626   67.970   3.1958   57.257   6.9534 10.71295 7.652614 
1 1 1    3    4   27 o  355.634   3.5085  1273.58   21.622  1276.12   24.993  1266.01   43.108  356.785   3.5025  354.482   6.0804 2.302460 7.017040 
1 1 1    3    4   29 o  102.866   2.9250  104.443   5.6092  101.248   6.7498  111.573   10.084  100.456   3.3596  105.275   4.7892 -4.818657 5.850038 
1 1 1    3    4   31 o   77.891   3.2460   62.572   4.2683   63.842   4.8988   58.568   8.6974   79.750   3.0713   76.032   5.7196 3.718498 6.492028 
1 1 1    3    4   33 o   49.650   5.2165   25.128   5.1800   25.128   5.1800  ?   ?    49.650   5.2165  ?   ?       ?      ? 
1 1 1    3    4   35 o   39.142   6.3069   16.096   4.5225   14.657   5.3970   19.489   8.2873   36.742   7.6020   41.543   10.066 -4.801010 12.61390 
1 1 1    3    4   37 o   23.977   7.2516   1.1530   6.1933   3.3582   9.0413  -0.7965   8.5010   25.667   10.672   22.286   9.8207 3.381037 14.50329 
1 1 1    3    4   39 o   45.800   6.8683   23.743   6.0597   20.762   8.0050   27.744   9.2735   42.437   9.6476   49.164   9.7784 -6.727184 13.73658 
1 1 1    3    4   41 o   56.990   4.2149   34.030   4.7466   27.466   6.4135   41.979   7.0583   50.779   6.3151   63.201   5.5840 -12.42164 8.429790 
1 1 1    3    4   43 o   23.977   6.6531   6.8154   4.6895   8.0576   5.7460   4.3374   8.1154   25.227   8.9980   22.726   9.8027 2.501596 13.30626 
1 1 1    3    5    0 o  180.812   2.1773  327.087   7.8711  327.087   7.8711  327.087   7.8711  180.812   2.1773  180.812   2.1773 -0.000000 0.000000 
1 1 1    3    5    2 o  315.826   2.4157  997.639   15.258  991.853   21.482  1003.53   21.677  314.902   3.4109  316.750   3.4217 -1.847900 4.831390 
1 1 1    3    5    4 o  241.487   2.7366   0.0000   0.0000  ?   ?   583.258   13.217  ?   ?   241.487   2.7366      ?      ? 
1 1 1    3    5    6 o  396.962   4.2405  1577.27   33.663  1559.68   47.208  1595.46   48.016  394.712   5.9801  399.211   6.0139 -4.499115 8.481069 
1 1 1    3    5    8 o  433.174   4.5750  1880.26   39.627  1873.55   56.575  1886.71   55.521  432.407   6.5418  433.942   6.3973 -1.534943 9.149907 
1 1 1    3    5   10 o  210.381   1.7318  442.108   7.2787  429.680   10.015  456.020   10.597  207.253   2.4162  213.509   2.4815 -6.256042 3.463537 
1 1 1    3    5   12 o  375.130   3.5490  1414.90   25.109  1427.41   30.829  1390.24   43.275  377.674   4.0814  372.586   5.8073 5.088135 7.098064 
1 1 1    3    5   14 o  178.144   2.1895  314.232   7.0515  310.046   8.3191  324.913   13.290  176.068   2.3625  180.220   3.6871 -4.152115 4.379065 
1 1 1    3    5   16 o  105.840   2.1255  108.520   3.9358  104.983   4.5337  119.338   7.9293  102.455   2.2125  109.225   3.6298 -6.769585 4.250960 
1 1 1    3    5   18 o  266.171   2.8994  688.127   13.904  662.763   16.281  756.470   26.726  257.402   3.1626  274.939   4.8603 -17.53711 5.798705 
1 1 1    3    5   20 o  320.974   3.1385  1026.85   17.401  1022.39   20.046  1040.48   35.050  319.658   3.1356  322.289   5.4377 -2.631287 6.277001 
1 1 1    3    5   22 o  228.520   2.6313  522.402   12.026  522.402   12.026  ?   ?   228.520   2.6313  ?   ?       ?      ? 
1 1 1    3    5   24 o  248.573   2.7985  620.293   12.038  621.852   13.904  615.626   24.056  249.285   2.7887  247.862   4.8528 1.422653 5.597007 
1 1 1    3    5   26 o   98.400   2.8047   93.433   4.6975   90.312   5.3385  104.139   9.8869   94.965   2.8108  101.834   4.8544 -6.868591 5.609446 
1 1 1    3    5   28 o  103.780   2.7776  112.341   4.8692  116.307   5.6116  100.256   9.7955  107.749   2.6040   99.810   4.9071 7.938629 5.555208 
1 1 1    3    5   30 o   80.558   3.0635   66.524   4.1898   67.579   4.8146   63.230   8.5047   82.063   2.9335   79.052   5.3791 3.010178 6.126999 
1 1 1    3    5   32 o  123.950   2.9714  153.900   7.0025  151.130   8.6180  159.282   12.013  122.506   3.5174  125.394   4.7901 -2.888184 5.942832 
1 1 1    3    5   34 f   34.300   6.4264   10.692   3.7992   8.9733   4.2430   17.645   8.5330   28.860   7.3335   39.740   10.555 -10.88056 12.85273 
1 1 1    3    5   36 o   59.884   5.7607   37.752   6.8624   43.394   10.004   32.737   9.4311   64.234   7.7873   55.533   8.4914 8.700211 11.52149 
1 1 1    3    5   38 o   34.122   7.0201   13.695   5.0561   15.211   6.1737   10.608   8.8108   36.859   8.5359   31.385   11.147 5.474476 14.04012 
1 1 1    3    5   40 o   21.711   6.5408   2.1216   4.7268   1.9747   5.7333   2.4333   8.3520   20.131   8.4420   23.291   9.9931 -3.159880 13.08164 
1 1 1    3    5   42 o   60.664   3.9416   39.050   4.7775   38.237   6.8597   39.815   6.6577   59.959   5.7203   61.369   5.4243 -1.409782 7.883214 
1 1 1    3    5   44 o   20.308   5.7514   4.6408   4.1876   9.0124   5.1701  -3.6977   7.1404   24.621   8.5592   15.996   7.6848 8.624630 11.50285 
1 1 1    3    6    1 o   95.187   1.2638   90.553   2.4052   88.020   3.3511   93.244   3.4542   93.815   1.7860   96.559   1.7886 -2.743729 2.527644 
1 1 1    3    6    3 o  174.893   1.5663  305.857   5.4782  300.219   7.6894  311.668   7.8067  173.257   2.2191  176.529   2.2112 -3.272675 3.132652 
1 1 1    3    6    5 o  298.575   3.3140  891.967   19.783  884.619   27.583  899.753   28.390  297.311   4.6387  299.839   4.7343 -2.527618 6.628041 
1 1 1    3    6    7 o  300.736   3.2442  903.682   19.432  923.404   28.962  887.533   26.206  303.702   4.7681  297.770   4.4004 5.932098 6.488375 
1 1 1    3    6    9 o  198.747   1.6334  394.891   6.4895  402.003   9.3573  388.301   9.0078  200.470   2.3339  197.025   2.2860 3.444839 3.266880 
1 1 1    3    6   11 o  182.793   1.5840  334.161   5.7905  337.903   8.2518  330.530   8.1277  183.801   2.2448  181.785   2.2355 2.016068 3.168050 
1 1 1    3    6   13 o  209.710   1.8107  439.772   7.5933  445.585   10.847  434.186   10.633  211.069   2.5696  208.352   2.5517 2.716980 3.621333 
1 1 1    3    6   15 o  237.880   2.8807  565.982   13.705  565.982   13.705  ?   ?   237.880   2.8807  ?   ?       ?      ? 
1 1 1    3    6   17 f  104.585   2.3704  108.544   4.6747  106.855   5.7042  112.000   8.1577  103.360   2.7594  105.810   3.8549 -2.449165 4.740730 
1 1 1    3    6   19 o  111.109   2.4135  127.939   4.8701  134.814   5.8683  112.727   8.7290  116.090   2.5275  106.127   4.1125 9.963455 4.827088 
1 1 1    3    6   21 o   54.889   4.3705   30.146   4.7937   28.467   6.6557   31.957   6.9101   53.302   6.2433   56.477   6.1176 -3.174763 8.740962 
1 1 1    3    6   23 o  262.020   2.9905  681.308   14.489  671.562   17.378  703.538   26.244  259.037   3.3544  265.003   4.9517 -5.965210 5.980918 
1 1 1    3    6   25 o  173.039   2.5269  294.862   7.5098  290.113   8.6033  310.061   15.392  170.245   2.5267  175.832   4.3768 -5.586777 5.053816 
1 1 1    3    6   27 o  203.611   2.6033  421.874   9.3618  429.106   10.973  402.534   17.945  207.000   2.6506  200.222   4.4813 6.778259 5.206511 
1 1 1    3    6   29 o   60.470   3.7765   35.307   4.3003   32.470   5.1755   41.633   7.7281   56.792   4.5566   64.148   6.0237 -7.355873 7.552992 
1 1 1    3    6   31 o   51.955   4.0578   25.772   3.5755   24.443   4.0440   30.533   7.6525   49.253   4.1053   54.657   7.0005 -5.403625 8.115508 
1 1 1    3    6   33 o  111.238   3.1223  126.053   6.6307  127.891   8.2675  122.740   11.101  112.596   3.6713  109.879   5.0514 2.716370 6.244654 
1 1 1    3    6   35 o   47.616   5.7763   24.647   5.0353   25.216   6.2036   23.550   8.6202   49.343   6.2862   45.889   9.6926 3.453659 11.55268 
1 1 1    3    6   37 o   60.926   5.3034   45.205   4.7534   49.823   5.4262   29.969   9.8560   70.093   3.8707   51.758   9.8753 18.33474 10.60677 
1 1 1    3    6   39 o   58.299   5.2246   30.554   5.5447   21.148   6.4573   56.954   10.818   44.196   7.3053   72.402   7.4711 -28.20563 10.44912 
1 1 1    3    6   41 o   44.435   6.5709   23.658   5.3101   23.456   6.3494   24.127   9.6856   46.091   6.8879   42.780   11.192 3.311066 13.14180 
1 1 1    3    6   43 o   21.646   6.7872   1.5740   6.0569   6.1079   8.4398  -3.2412   8.6976   24.196   10.199   19.097   8.9579 5.098902 13.57434 
1 1 1    3    7    0 o  251.277   4.0344  632.068   20.264  632.068   20.264  632.068   20.264  251.277   4.0344  251.277   4.0344 0.000000 0.000000 
1 1 1    3    7    2 o  207.775   2.1705  433.869   8.6000  438.642   10.691  425.119   14.476  209.412   2.5527  206.137   3.5112 3.275421 4.341079 
1 1 1    3    7    4 o  119.165   1.6578  143.528   3.8520  134.977   6.0739  149.281   4.9820  116.162   2.6144  122.169   2.0390 -6.007202 3.315519 
1 1 1    3    7    6 o   97.303   1.5578   94.605   2.6619   94.911   5.2169   94.497   3.0952   97.403   2.6780   97.203   1.5921 0.2000961 3.115531 
1 1 1    3    7    8 o  425.989   3.9379  1811.60   31.271  1834.62   55.541  1800.92   37.838  427.834   6.4910  424.143   4.4605 3.690765 7.875824 
1 1 1    3    7   10 f  117.762   1.2335  138.676   2.9049  140.505   4.1410  136.903   4.0761  118.527   1.7468  116.998   1.7420 1.529022 2.466958 
1 1 1    3    7   12 o  238.542   1.9518  569.140   9.3117  571.609   13.202  566.695   13.136  239.057   2.7612  238.027   2.7593 1.029846 3.903614 
1 1 1    3    7   14 o  341.565   2.6589  1167.07   18.164  1167.83   25.714  1166.31   25.661  341.676   3.7629  341.454   3.7576 0.2216492 5.317789 
1 1 1    3    7   16 o  520.515   4.7233  2729.30   47.071  2652.53   78.367  2772.63   58.874  514.669   7.6134  526.360   5.5925 -11.69043 9.446677 
1 1 1    3    7   18 o  147.479   2.4507  217.560   7.2284  217.560   7.2284  ?   ?   147.479   2.4507  ?   ?       ?      ? 
1 1 1    3    7   20 o  447.427   3.4620  2002.35   30.954  2053.81   44.880  1955.66   42.749  452.897   4.9548  441.956   4.8364 10.94086 6.923923 
1 1 1    3    7   22 o  322.336   5.6074  1041.08   36.149  1041.08   36.149  ?   ?   322.336   5.6074  ?   ?       ?      ? 
1 1 1    3    7   24 o  213.307   2.7123  455.123   10.740  454.005   12.959  457.575   19.191  212.958   3.0426  213.657   4.4911 -0.6988220 5.424690 
1 1 1    3    7   26 o   92.902   2.8999   83.148   4.8238   79.163   5.6140   94.392   9.4296   88.883   3.1581   96.921   4.8646 -8.037903 5.799814 
1 1 1    3    7   28 o   61.787   3.8034   41.441   3.9433   44.410   4.5830   32.977   7.7382   66.526   3.4445   57.047   6.7823 9.479324 7.606832 
1 1 1    3    7   30 o   52.605   4.1464   25.202   3.7732   22.725   4.2725   33.980   8.0433   47.478   4.4994   57.733   6.9660 -10.25433 8.292747 
1 1 1    3    7   32 o   52.366   4.2546   26.511   3.8359   25.060   4.3683   31.396   8.0177   49.722   4.3927   55.009   7.2876 -5.286816 8.509102 
1 1 1    3    7   34 o   29.436   9.0708   9.3906   5.8655   9.3906   5.8655  ?   ?    29.436   9.0708  ?   ?       ?      ? 
1 1 1    3    7   36 o   46.585   5.4906   21.498   4.2396   19.954   4.8013   26.961   9.0331   44.035   5.4516   49.135   9.5323 -5.099655 10.98114 
1 1 1    3    7   38 o   52.910   5.5020   31.761   4.6768   33.114   5.3917   27.650   9.3985   56.765   4.7492   49.056   9.9263 7.709198 11.00391 
1 1 1    3    7   40 o   38.973   6.8786   15.979   5.0013   12.516   5.9143   24.671   9.3699   32.810   8.8209   45.136   10.557 -12.32623 13.75721 
1 1 1    3    7   42 o   20.223   6.4334  -0.9005   4.8384  -3.2574   5.6698   5.4144   9.2808   15.739   7.3440   24.707   10.565 -8.968347 12.86687 
1 1 1    3    7   44 o   22.309   9.6191   5.1744   7.8085   5.1744   7.8085  ?   ?    22.309   9.6191  ?   ?       ?      ? 
1 1 1    3    8    1 o   75.856   1.4879   57.548   2.2570   57.175   3.1609   57.935   3.2237   75.605   2.0904   76.106   2.1179 -0.5011215 2.975759 
1 1 1    3    8    3 o  375.267   2.8736  1409.44   21.567  1398.79   30.348  1420.31   30.655  373.835   4.0590  376.699   4.0689 -2.864380 5.747276 
1 1 1    3    8    5 o   50.881   2.1264   26.320   2.0971   24.079   3.3316   27.792   2.6989   49.054   3.3959   52.708   2.5603 -3.653999 4.252856 
1 1 1    3    8    7 o  169.376   1.9178  288.915   5.9809  282.041   10.767  291.982   7.1926  167.897   3.2065  170.856   2.1049 -2.958786 3.835648 
1 1 1    3    8    9 o  471.384   3.5096  2221.30   33.049  2282.88   48.143  2166.42   45.450  477.547   5.0406  465.221   4.8848 12.32593 7.019203 
1 1 1    3    8   11 o  329.587   2.5350  1086.28   16.707  1069.34   23.325  1104.12   23.940  326.950   3.5671  332.224   3.6030 -5.273560 5.070092 
1 1 1    3    8   13 o  557.580   4.1400  3107.73   46.123  3194.11   67.030  3030.06   63.563  564.923   5.9327  550.237   5.7760 14.68610 8.280044 
1 1 1    3    8   15 o  714.976   6.4348  5108.28   86.665  5162.19  150.769  5081.68  105.911  717.555   10.506  712.397   7.4334 5.157349 12.86957 
1 1 1    3    8   17 o  160.304   2.1871  256.314   6.4166  255.185   7.6521  258.987   11.777  159.725   2.3954  160.883   3.6600 -1.158554 4.374203 
1 1 1    3    8   19 o  115.597   1.7593  133.678   4.0664  133.896   5.6943  133.451   5.8090  115.694   2.4609  115.501   2.5147 0.1933670 3.518528 
1 1 1    3    8   21 o  237.724   2.6090  566.663   11.853  569.299   14.750  561.856   19.917  238.534   3.0918  236.915   4.2034 1.619797 5.218051 
1 1 1    3    8   23 f  166.350   1.9469  276.800   6.4756  283.066   9.2847  270.866   9.0362  168.181   2.7603  164.518   2.7463 3.663483 3.893760 
1 1 1    3    8   25 o  124.964   2.6266  157.079   6.0385  157.866   7.2478  155.294   10.919  125.543   2.8866  124.385   4.3890 1.158058 5.253169 
1 1 1    3    8   27 o   83.022   2.9504   65.936   4.4459   61.720   5.2049   77.315   8.5502   78.431   3.3181   87.612   4.8796 -9.181686 5.900867 
1 1 1    3    8   29 o   63.902   3.8106   40.413   4.7907   36.612   6.1416   46.321   7.6562   60.188   5.1020   67.617   5.6615 -7.428822 7.621215 
1 1 1    3    8   31 o   45.871   4.6767   20.014   3.7108   18.591   4.2223   24.842   7.7779   42.810   4.9314   48.932   7.9477 -6.122505 9.353325 
1 1 1    3    8   33 o   57.739   4.7675   35.059   5.3418   37.560   6.9376   31.418   8.3717   60.571   5.7269   54.907   7.6236 5.663887 9.535016 
1 1 1    3    8   35 o   95.891   3.3888   94.849   5.6121   95.988   6.4993   91.511   11.127   97.512   3.3325   94.270   5.9016 3.241692 6.777556 
1 1 1    3    8   37 o   59.050   5.0075   38.854   4.7848   40.608   5.4587   33.035   9.9404   63.070   4.3275   55.030   9.0319 8.040077 10.01509 
1 1 1    3    8   39 o   49.700   5.7362   27.811   4.4820   27.781   5.0631   27.921   9.6352   51.604   4.9058   47.796   10.371 3.807751 11.47248 
1 1 1    3    8   41 o   26.668   6.7895   0.3697   4.1279  -3.6930   4.5105   21.315   10.242   13.771   6.4582   39.566   11.945 -25.79448 13.57905 
1 1 1    3    8   43 o   28.012   6.9938   11.646   4.5777   9.5153   5.4660   16.651   8.3771   25.462   8.8056   30.562   10.868 -5.099850 13.98764 
1 1 1    3    9    0 o  238.452   2.8384  568.964   13.532  568.964   13.532  568.964   13.532  238.452   2.8384  238.452   2.8384 -0.000000 0.000000 
1 1 1    3    9    2 o  268.221   2.1992  719.812   11.797  718.036   16.701  721.580   16.667  267.891   3.1171  268.552   3.1031 -0.6609192 4.398364 
1 1 1    3    9    4 o  139.800   1.8360  196.976   4.9522  189.825   8.0810  201.276   6.2669  137.747   2.9333  141.854   2.2089 -4.107300 3.671990 
1 1 1    3    9    6 f  359.301   3.1880  1297.14   19.968  1281.98   39.427  1302.37   23.157  357.803   5.5095  360.800   3.2091 -2.997192 6.376003 
1 1 1    3    9    8 o  226.981   2.3413  517.690   9.8775  509.207   17.514  521.646   11.961  225.594   3.8818  228.367   2.6189 -2.773117 4.682600 
1 1 1    3    9   10 o   82.169   1.2864   67.661   2.1097   64.277   3.0289   70.850   2.9401   80.169   1.8891   84.169   1.7466 -3.999847 2.572747 
1 1 1    3    9   12 o  414.717   3.1317  1719.91   25.964  1747.72   37.365  1693.93   36.106  417.956   4.4699  411.478   4.3874 6.478180 6.263345 
1 1 1    3    9   14 o  299.724   2.8322  894.181   16.140  913.145   27.623  884.350   19.888  302.108   4.5717  297.341   3.3443 4.767090 5.664313 
1 1 1    3    9   16 o   71.535   2.3685   51.829   2.8419   52.370   3.2424   50.038   5.9025   72.359   2.2405   70.711   4.1737 1.647987 4.737047 
1 1 1    3    9   18 o  279.432   2.3252  781.251   12.994  776.302   18.270  786.316   18.485  278.537   3.2797  280.326   3.2970 -1.789764 4.650445 
1 1 1    3    9   20 o  287.428   2.4280  826.008   13.950  846.551   20.135  807.045   19.345  290.860   3.4612  283.995   3.4059 6.864807 4.855953 
1 1 1    3    9   22 o  258.419   2.9869  662.201   14.024  684.949   26.207  653.073   16.601  261.411   5.0126  255.428   3.2497 5.983231 5.973873 
1 1 1    3    9   24 f  197.257   2.0557  389.682   8.1093  390.883   11.541  388.512   11.397  197.555   2.9211  196.958   2.8932 0.5971680 4.111317 
1 1 1    3    9   26 o   98.641   2.1802   97.573   4.2944   90.697   6.0376  104.613   6.1095   95.115   3.1738  102.167   2.9899 -7.051407 4.360373 
1 1 1    3    9   28 o   62.393   3.5635   38.005   4.0431   36.282   4.7576   42.484   7.6706   60.050   3.9614   64.736   5.9246 -4.685654 7.126934 
1 1 1    3    9   30 o  113.922   2.8900  129.784   5.9968  128.247   7.1174  133.546   11.134  112.963   3.1503  114.881   4.8459 -1.918175 5.779939 
1 1 1    3    9   32 o   55.394   5.3585   31.869   5.9203   29.158   8.3537   34.606   8.3916   52.940   7.8897   57.848   7.2531 -4.907982 10.71702 
1 1 1    3    9   34 o   37.847   8.9612   15.894   6.6867   15.894   6.6867  ?   ?    37.847   8.9612  ?   ?       ?      ? 
1 1 1    3    9   36 o   20.731   6.3882  -1.1551   4.3272  -2.7583   4.9766   3.8137   8.7612   15.685   7.1468   25.777   10.591 -10.09258 12.77650 
1 1 1    3    9   38 o   26.905   7.0617   6.8423   4.3992   6.0824   4.9755   9.5642   9.4165   24.026   8.3923   29.785   11.360 -5.759830 14.12336 
1 1 1    3    9   40 o   43.447   6.7445   21.820   5.2589   19.758   6.1957   27.134   9.9464   41.301   7.7857   45.592   11.015 -4.290592 13.48893 
1 1 1    3    9   42 o   24.429   6.0896   7.7670   3.9375   9.6796   4.3789  -0.3112   8.9992   28.103   7.6056   20.755   9.5126 7.347933 12.17923 
1 1 1    3   10    1 o  176.246   1.7319  310.645   6.1038  314.272   8.7271  307.171   8.5402  177.253   2.4618  175.240   2.4367 2.013519 3.463788 
1 1 1    3   10    3 o  197.871   2.1882  392.162   8.2590  390.123   13.948  393.263   10.249  197.463   3.5319  198.280   2.5844 -0.8175964 4.376478 
1 1 1    3   10    5 o  583.255   5.3045  3422.84   58.790  3364.73   99.772  3453.75   72.763  579.250   8.6121  587.260   6.1952 -8.010071 10.60891 
1 1 1    3   10    7 o  202.263   2.5471  409.279   10.303  406.976   14.617  411.554   14.525  201.697   3.6236  202.829   3.5806 -1.132385 5.094225 
1 1 1    3   10    9 o  235.726   2.4404  557.390   10.655  551.672   19.046  559.994   12.855  234.831   4.0552  236.621   2.7163 -1.790298 4.880864 
1 1 1    3   10   11 o  648.935   4.7825  4215.57   62.067  4236.96   88.329  4194.71   87.232  650.559   6.7887  647.312   6.7380 3.246826 9.564916 
1 1 1    3   10   13 o  180.816   1.9034  330.540   6.7537  306.986   10.410  347.658   8.8747  175.191   2.9711  186.442   2.3800 -11.25192 3.806854 
1 1 1    3   10   15 o  329.536   3.2063  1092.27   19.965  1103.43   24.568  1070.56   34.257  332.078   3.6992  326.994   5.2381 5.083710 6.412591 
1 1 1    3   10   17 o  261.392   2.1969  683.620   11.485  687.652   16.285  679.631   16.200  262.159   3.1060  260.626   3.1078 1.533386 4.393836 
1 1 1    3   10   19 o  269.627   2.3002  727.384   12.404  733.443   17.583  721.383   17.500  270.745   3.2472  268.509   3.2588 2.235657 4.600419 
1 1 1    3   10   21 o  137.739   2.1829  190.147   5.7123  190.733   7.0572  189.033   9.7279  138.066   2.5557  137.413   3.5397 0.6535187 4.365885 
1 1 1    3   10   23 o  203.123   2.0497  412.505   8.3199  431.057   12.066  395.689   11.488  207.468   2.9079  198.777   2.8896 8.691757 4.099462 
1 1 1    3   10   25 o  188.176   2.0648  354.667   7.7698  361.268   11.087  348.296   10.892  189.897   2.9192  186.456   2.9208 3.440735 4.129523 
1 1 1    3   10   27 o   51.997   3.0989   27.186   3.2204   25.820   4.4839   28.642   4.6282   50.645   4.4268   53.348   4.3377 -2.702847 6.197743 
1 1 1    3   10   29 o   64.182   3.7855   40.640   4.7812   35.985   6.1283   47.881   7.6433   59.639   5.1378   68.726   5.5607 -9.086803 7.570949 
1 1 1    3   10   31 o   51.422   5.7198   28.363   5.6326   23.214   8.1419   33.090   7.8005   46.213   9.1340   56.631   6.8871 -10.41780 11.43956 
1 1 1    3   10   33 o   65.970   4.1679   45.846   4.9955   47.324   5.9971   42.497   9.0287   68.193   4.3971   63.747   7.0817 4.446289 8.335755 
1 1 1    3   10   35 o   65.502   5.3752   45.358   7.0215   49.455   9.9818   41.345   9.8789   68.579   7.2776   62.426   7.9125 6.153099 10.75045 
1 1 1    3   10   37 f   32.413   6.8349   8.3008   4.3226   4.6652   4.8844   21.432   9.2828   22.407   8.2654   42.419   10.888 -20.01241 13.66971 
1 1 1    3   10   39 o   27.261   7.0813   3.3387   4.3955   0.0492   4.8800   17.480   10.118   17.360   7.5463   37.161   11.985 -19.80048 14.16251 
1 1 1    3   10   41 o   21.356   5.9835   4.1762   4.3344   7.6992   4.8374 -10.1685   9.7611   24.981   8.2918   17.732   8.6286 7.249893 11.96691 
1 1 1    3   10   43 o   26.643   5.9681   10.244   3.7520   11.798   4.2229   4.4207   8.1757   31.133   6.9587   22.153   9.6980 8.980101 11.93622 
1 1 1    3   11    0 o  393.755   4.3235  1551.47   34.039  1551.47   34.039  1551.47   34.039  393.755   4.3235  393.755   4.3235 0.000000 0.000000 
1 1 1    3   11    2 o  341.718   3.2822  1173.08   21.358  1153.48   36.091  1183.65   26.496  339.476   5.3157  343.960   3.8516 -4.484772 6.564409 
1 1 1    3   11    4 o  231.494   2.8151  536.149   13.033  539.168   18.396  533.106   18.467  232.149   3.9621  230.839   4.0000 1.309753 5.630126 
1 1 1    3   11    6 o  702.984   6.0146  4915.61   72.537  5018.69  147.861  4882.94   83.242  707.489   10.450  698.479   5.9588 9.010132 12.02930 
1 1 1    3   11    8 o  169.134   2.0344  287.832   6.3551  281.646   11.384  290.633   7.6598  167.800   3.3922  170.469   2.2467 -2.669464 4.068712 
1 1 1    3   11   10 o  461.295   4.9075  2128.38   45.252  2187.32   65.321  2074.00   62.749  467.427   6.9873  455.164   6.8930 12.26294 9.815072 
1 1 1    3   11   12 o  152.656   2.2133  231.582   6.6644  224.331   8.6706  242.051   10.418  149.758   2.8949  155.554   3.3487 -5.795975 4.426513 
1 1 1    3   11   14 o  608.549   4.5165  3710.53   54.970  3700.83   77.635  3720.27   77.845  607.753   6.3870  609.346   6.3876 -1.593506 9.032992 
1 1 1    3   11   16 o  132.526   1.6136  175.769   4.2745  181.989   6.0301  169.488   6.0601  134.885   2.2353  130.168   2.3278 4.716644 3.227255 
1 1 1    3   11   18 o  463.470   3.5326  2150.88   32.745  2160.62   46.501  2141.30   46.117  464.510   5.0054  462.430   4.9863 2.079712 7.065254 
1 1 1    3   11   20 o   97.028   2.2355   93.775   3.9564   93.133   4.7040   95.327   7.3142   96.480   2.4378   97.576   3.7480 -1.095543 4.471047 
1 1 1    3   11   22 o  174.950   2.6412  307.642   8.2398  304.889   15.711  308.687   9.6775  174.316   4.5066  175.584   2.7558 -1.267807 5.282381 
1 1 1    3   11   24 o   60.521   2.6168   36.595   3.1578   35.098   4.2700   38.403   4.6911   59.164   3.6086   61.879   3.7906 -2.714397 5.233591 
1 1 1    3   11   26 o   86.896   2.1569   75.474   3.7414   71.800   5.1017   79.749   5.5034   84.618   3.0146   89.174   3.0858 -4.555717 4.313868 
1 1 1    3   11   28 o  157.626   2.3344  252.046   7.2354  234.538   11.081  265.059   9.5530  152.734   3.6275  162.518   2.9390 -9.784149 4.668714 
1 1 1    3   11   30 o   29.736   7.2837   8.8858   5.3336   6.8589   7.8895   10.592   7.2382   27.945   10.465   31.526   10.133 -3.580467 14.56745 
1 1 1    3   11   32 o   31.183   6.8729   9.1026   4.4365   6.6566   5.2380   15.311   8.3451   25.565   8.6283   36.802   10.700 -11.23688 13.74576 
1 1 1    3   11   34 o   26.533   8.7671   7.3774   5.4078   7.3774   5.4078  ?   ?    26.533   8.7671  ?   ?       ?      ? 
1 1 1    3   11   36 o   47.359   5.8335   25.024   5.0324   25.909   6.1933   23.303   8.6337   49.741   6.2255   44.976   9.8672 4.765259 11.66701 
1 1 1    3   11   38 o   41.173   6.3834   18.594   4.5411   17.621   5.1911   21.766   9.3730   40.598   6.3932   41.748   11.051 -1.149975 12.76677 
1 1 1    3   11   40 o   17.866   5.9549  -4.9960   5.1702  -3.9713   6.2126  -7.3048   9.3249   16.572   7.7153   19.160   9.0728 -2.587843 11.90977 
1 1 1    3   11   42 o   16.439   5.2778   0.4772   3.8106   2.7185   4.3444  -6.9995   7.9347   17.306   7.3073   15.571   7.6173 1.735322 10.55552 
1 1 1    3   12    1 o  875.933   7.9050  7717.43  130.988  7627.37  224.656  7763.82  161.229  871.621   12.887  880.245   9.1582 -8.623230 15.80992 
1 1 1    3   12    3 o  125.922   2.4332   0.0000   0.0000  ?   ?   158.587   6.1280  ?   ?   125.922   2.4332      ?      ? 
1 1 1    3   12    5 o  151.063   1.9983   0.0000   0.0000  ?   ?   228.221   6.0372  ?   ?   151.063   1.9983      ?      ? 
1 1 1    3   12    7 o  132.169   2.1806   0.0000   0.0000  ?   ?   174.706   5.7641  ?   ?   132.169   2.1806      ?      ? 
1 1 1    3   12    9 o  648.102   5.9235  4153.69   70.938  4347.24  129.065  4069.91   84.915  658.582   9.7987  637.621   6.6587 20.96069 11.84708 
1 1 1    3   12   11 o  475.052   3.5773  2258.80   33.986  2266.45   48.368  2251.34   47.766  475.845   5.0823  474.260   5.0358 1.584808 7.154671 
1 1 1    3   12   13 o  127.855   1.6047  163.602   4.0972  161.784   5.9403  165.251   5.6586  127.176   2.3355  128.533   2.2012 -1.357750 3.209339 
1 1 1    3   12   15 o  291.287   2.3680  848.998   13.795  846.305   19.555  851.666   19.463  290.826   3.3620  291.747   3.3356 -0.9209900 4.735976 
1 1 1    3   12   17 f   72.974   2.0297   53.881   2.9214   57.872   3.9156   48.871   4.3875   76.060   2.5741   69.889   3.1389 6.170937 4.059366 
1 1 1    3   12   19 o   94.585   2.3024   91.900   3.9675   95.540   4.7717   83.749   7.1409   97.719   2.4416   91.452   3.9041 6.266327 4.604733 
1 1 1    3   12   21 o  159.220   2.5899  259.858   7.3173  241.425   13.826  267.031   8.6242  155.124   4.4563  163.316   2.6403 -8.192886 5.179786 
1 1 1    3   12   23 o   42.588   3.2180   18.105   2.7215   17.352   3.6086   19.098   4.1444   41.576   4.3398   43.601   4.7526 -2.025684 6.435905 
1 1 1    3   12   25 o  111.294   1.9316  124.408   4.2896  130.166   5.9643  118.239   6.1740  113.977   2.6164  108.611   2.8423 5.366615 3.863187 
1 1 1    3   12   27 o   81.691   2.2872   66.970   3.7267   66.427   5.0769   67.605   5.4878   81.344   3.1206   82.038   3.3447 -0.6941757 4.574412 
1 1 1    3   12   29 o   50.619   4.8436   21.865   4.3226   37.427   9.1822   17.435   4.8994   59.980   7.6543   41.257   5.9376 18.72282 9.687295 
1 1 1    3   12   31 o   26.885   5.5760   7.4882   3.5022   2.8456   5.0585   11.762   4.8536   20.822   8.2284   32.948   7.5273 -12.12559 11.15200 
1 1 1    3   12   33 o   34.878   8.1788   13.341   5.6123   13.341   5.6123  ?   ?    34.878   8.1788  ?   ?       ?      ? 
1 1 1    3   12   35 f   25.113   7.3810   3.2779   6.1462   4.8809   8.8032   1.7533   8.5851   26.363   10.689   23.864   10.182 2.498959 14.76201 
1 1 1    3   12   37 o   26.597   7.0818   7.5613   5.0026   8.7351   5.8828   4.4954   9.5076   27.558   9.1439   25.636   10.816 1.922037 14.16360 
1 1 1    3   12   39 o   21.082   6.2975   2.3560   4.8156   5.6850   5.6380  -6.6237   9.2597   23.232   8.8103   18.932   9.0007 4.300819 12.59501 
1 1 1    3   12   41 o   21.910   6.4439   3.3726   3.9830   1.1778   4.5214   10.978   8.4164   16.748   7.2716   27.073   10.641 -10.32518 12.88782 
1 1 1    3   13    0 o   64.702   3.2982   42.194   4.2444   42.194   4.2444   42.194   4.2444   64.702   3.2982   64.702   3.2982 0.000000 0.000000 
1 1 1    3   13    2 o  250.907   2.6603  630.450   12.735  627.411   21.499  632.093   15.806  250.428   4.2925  251.385   3.1438 -0.9577484 5.320643 
1 1 1    3   13    4 o   82.845   2.3360   69.711   3.8112   59.456   5.6093   78.505   5.1943   77.096   3.6379   88.594   2.9315 -11.49829 4.672044 
1 1 1    3   13    6 o  362.646   3.2730  1325.17   20.904  1295.99   40.526  1335.75   24.401  359.862   5.6307  365.431   3.3386 -5.569153 6.546089 
1 1 1    3   13    8 o  150.269   2.0864  225.262   5.8175  227.509   10.417  224.244   7.0131  150.805   3.4537  149.734   2.3418 1.070145 4.172799 
1 1 1    3   13   10 o  280.092   2.8411  788.486   14.919  775.287   26.021  794.949   18.209  278.302   4.6749  281.882   3.2298 -3.579529 5.682145 
1 1 1    3   13   12 o  370.206   2.8758  1371.70   21.288  1378.78   30.487  1364.98   29.737  371.133   4.1073  369.279   4.0263 1.854431 5.751657 
1 1 1    3   13   14 o  260.220   2.1980  677.547   11.437  673.035   16.290  681.933   16.062  259.365   3.1404  261.076   3.0761 -1.711456 4.395971 
1 1 1    3   13   16 o   91.011   2.2094   85.300   3.8137   91.469   4.7974   74.710   6.2859   95.621   2.5086   86.400   3.6377 9.220734 4.418787 
1 1 1    3   13   18 o  312.410   2.5586  976.312   15.976  954.244   22.112  1000.41   23.108  308.724   3.5812  316.096   3.6553 -7.372559 5.117269 
1 1 1    3   13   20 o  145.640   2.5143  215.553   6.4973  206.059   12.372  219.169   7.6349  143.321   4.3162  147.960   2.5801 -4.639053 5.028575 
1 1 1    3   13   22 o  102.210   1.8764  104.160   3.8006  101.386   5.0155  107.901   5.8246  100.627   2.4921  103.792   2.8059 -3.164932 3.752839 
1 1 1    3   13   24 o   75.484   2.1548   57.414   3.2184   59.269   4.2913   55.030   4.8656   76.900   2.7901   74.068   3.2845 2.832756 4.309656 
1 1 1    3   13   26 o   87.784   2.1362   77.464   3.7292   78.541   5.0332   76.152   5.5529   88.480   2.8442   87.088   3.1881 1.391846 4.272462 
1 1 1    3   13   28 o   93.149   4.5574   0.0000   0.0000  ?   ?    87.941   8.4904  ?   ?    93.149   4.5574      ?      ? 
1 1 1    3   13   30 o   25.021   9.8347   0.0000   0.0000  ?   ?    4.4911   7.1904  ?   ?    25.021   9.8347      ?      ? 
1 1 1    3   13   32 o   15.702   4.9736  -4.1519   3.4923   1.5264   5.0471  -9.3677   4.8372   19.408   8.0157   11.996   5.8902 7.411686 9.947159 
1 1 1    3   13   34 o   38.243   5.1859   15.560   3.8755   18.730   5.7140   12.859   5.2739   42.308   6.7529   34.179   7.8723 8.128418 10.37181 
1 1 1    3   13   36 o   30.289   6.7198   11.262   4.6760   13.431   5.6521   6.5587   8.3240   34.063   8.3500   26.516   10.531 7.546530 13.43962 
1 1 1    3   13   38 o   18.493   6.0197  -1.7580   4.7049  -0.8411   5.5118  -4.2201   9.0321   17.243   7.7252   19.742   9.2343 -2.499359 12.03950 
1 1 1    3   13   40 o   21.725   6.7093   2.4985   5.7345   6.1546   7.5360  -2.5304   8.8383   23.879   9.8185   19.570   9.1463 4.308842 13.41856 
1 1 1    3   14    1 o  439.887   4.1800  1931.76   34.677  1952.21   60.194  1921.60   42.425  441.555   6.8161  438.219   4.8406 3.335693 8.360070 
1 1 1    3   14    3 o  468.806   4.4112  2177.13   38.620  2265.07   68.806  2136.68   46.663  475.549   7.2344  462.063   5.0495 13.48636 8.822323 
1 1 1    3   14    5 o  274.778   2.6922  753.593   12.971  759.255   25.509  751.618   15.064  275.437   4.6307  274.118   2.7477 1.318787 5.384493 
1 1 1    3   14    7 o  241.617   2.5098  569.776   10.399  612.077   21.475  556.818   11.886  247.298   4.3419  235.936   2.5189 11.36139 5.019685 
1 1 1    3   14    9 o  131.525   2.1441  173.921   5.2195  170.840   9.3232  175.327   6.2993  130.659   3.5677  132.390   2.3791 -1.730682 4.288197 
1 1 1    3   14   11 f  167.626   2.2335  282.728   6.8607  277.157   12.469  285.147   8.2163  166.416   3.7462  168.835   2.4332 -2.419205 4.467092 
1 1 1    3   14   13 o  109.662   2.3106  119.521   4.4220  121.967   8.7869  118.692   5.1172  110.394   3.9798  108.930   2.3488 1.463669 4.621217 
1 1 1    3   14   15 o   76.996   3.1869   56.113   4.6436   69.430   8.3224   50.092   5.5957   83.253   4.9982   70.738   3.9552 12.51527 6.373823 
1 1 1    3   14   17 o  328.381   3.3444  1076.36   20.236  1092.18   36.728  1069.47   24.249  329.964   5.5655  326.799   3.7101 3.164642 6.688738 
1 1 1    3   14   19 o  109.681   1.8591  120.592   4.0698  122.993   5.6111  117.927   5.9118  110.839   2.5312  108.523   2.7237 2.316277 3.718286 
1 1 1    3   14   21 o   36.827   4.6129   13.622   3.3976   13.622   3.3976  ?   ?    36.827   4.6129  ?   ?       ?      ? 
1 1 1    3   14   23 f   98.321   1.9324   97.269   3.7751  100.822   5.1130   93.011   5.5973  100.316   2.5484   96.325   2.9054 3.991348 3.864734 
1 1 1    3   14   25 f   44.763   3.1717   19.948   2.8104   18.560   3.6727   21.910   4.3654   42.923   4.2782   46.603   4.6836 -3.679367 6.343437 
1 1 1    3   14   27 o   58.296   5.3375   0.0000   0.0000  ?   ?    34.595   6.2231  ?   ?    58.296   5.3375      ?      ? 
1 1 1    3   14   29 o   77.068   3.0965   59.159   4.4451   57.412   5.3484   63.061   7.9929   75.437   3.5450   78.699   5.0781 -3.261772 6.193077 
1 1 1    3   14   31 o   17.000   5.1532  -1.4069   3.3778   2.8313   4.8148  -5.5142   4.7399   20.433   8.0426   13.566   6.4450 6.866892 10.30639 
1 1 1    3   14   33 o   32.313   6.4359   11.046   4.1586   9.6504   5.0997   13.815   7.1848   29.630   8.2856   34.996   9.8505 -5.365660 12.87179 
1 1 1    3   14   35 o   35.849   6.7574   11.718   4.4595   24.412   9.3170   7.9457   5.0790   45.038   10.523   26.660   8.4804 18.37732 13.51472 
1 1 1    3   14   37 o   35.131   6.8223   16.027   4.9818   18.307   5.9196   10.492   9.2232   40.189   7.6403   30.072   11.305 10.11684 13.64453 
1 1 1    3   14   39 o   17.986   5.8486  -1.0622   4.3695  -1.2495   5.1305  -0.5675   8.3380   15.973   7.2722   19.999   9.1618 -4.025682 11.69719 
1 1 1    3   15    0 o  101.323   4.2199  103.238   8.5194  103.238   8.5194  103.238   8.5194  101.323   4.2199  101.323   4.2199 0.000000 0.000000 
1 1 1    3   15    2 o  251.197   3.1999  631.605   16.073  648.145   22.809  615.291   22.653  254.466   4.4817  247.928   4.5685 6.537811 6.399800 
1 1 1    3   15    4 o   39.780   5.1974   18.844   3.8418   7.1108   5.9674   27.151   5.0208   27.486   9.2094   52.075   4.8207 -24.58919 10.39486 
1 1 1    3   15    6 o  443.715   4.2138  1967.92   35.293  1987.99   61.141  1957.89   43.221  445.257   6.8658  442.172   4.8873 3.084656 8.427597 
1 1 1    3   15    8 o  367.048   4.0793  1347.78   29.896  1382.06   43.780  1317.84   40.923  371.399   5.8939  362.697   5.6414 8.702057 8.158669 
1 1 1    3   15   10 o  288.818   3.3645  835.093   19.412  835.490   28.133  834.733   26.820  288.876   4.8695  288.761   4.6440 0.1153564 6.728941 
1 1 1    3   15   12 o  121.166   2.4634  147.117   5.8679  145.796   9.1645  148.035   7.6391  120.696   3.7965  121.635   3.1401 -0.9390411 4.926855 
1 1 1    3   15   14 o  144.549   1.8233  208.854   5.2242  210.562   7.9508  207.556   6.9302  145.063   2.7405  144.034   2.4058 1.029037 3.646618 
1 1 1    3   15   16 o  379.755   2.9848  1445.27   22.669  1434.91   32.073  1455.60   32.045  378.392   4.2381  381.117   4.2040 -2.724976 5.969507 
1 1 1    3   15   18 o   35.286   4.1049   12.795   2.7624   9.2449   3.7990   16.778   4.0240   29.704   6.5698   40.868   4.9232 -11.16381 8.209765 
1 1 1    3   15   20 o   68.717   2.3292   47.518   3.1870   49.928   4.3806   44.808   4.6454   70.584   3.1031   66.849   3.4745 3.734993 4.658463 
1 1 1    3   15   22 o   23.714   5.0731   5.7234   2.5833   5.5896   3.3776   5.9120   4.0100   23.275   6.8204   24.153   7.5117 -0.8778496 10.14610 
1 1 1    3   15   24 o   63.145   2.4665   40.226   3.0752   41.120   4.0641   39.029   4.7036   63.995   3.1753   62.295   3.7752 1.700226 4.933067 
1 1 1    3   15   26 f   54.942   5.6114   0.0000   0.0000  ?   ?    30.786   6.1661  ?   ?    54.942   5.6114      ?      ? 
1 1 1    3   15   28 o   80.526   2.4050   65.558   3.8393   66.924   5.1332   63.823   5.7842   81.528   3.1481   79.525   3.6367 2.002068 4.809995 
1 1 1    3   15   30 o   21.578   5.4548   3.3423   3.2608  -0.3619   4.4875   7.4862   4.7463   16.673   7.2417   26.482   8.1594 -9.809595 10.90958 
1 1 1    3   15   32 o   21.341   6.0993   1.8121   3.8831   0.0116   4.7540   5.4214   6.7308   17.447   7.5139   25.235   9.6098 -7.787912 12.19867 
1 1 1    3   15   34 o   29.209   5.8355   9.5398   3.6955   12.812   5.2506   6.3277   5.2023   33.761   7.9069   24.656   8.5844 9.105499 11.67093 
1 1 1    3   15   36 o   28.064   5.8406   9.0962   3.5856   6.7654   5.3891   10.948   4.8031   25.097   8.7372   31.031   7.7532 -5.934637 11.68119 
1 1 1    3   15   38 o   23.889   5.4876   6.4974   3.4696   0.9487   5.2829   10.706   4.6009   18.012   7.8408   29.767   7.6796 -11.75527 10.97521 
1 1 1    3   15   40 o   22.948   6.5814   6.7569   4.3696   6.5768   5.0415   7.3005   8.7603   22.413   8.3713   23.484   10.158 -1.071169 13.16282 
1 1 1    3   16    1 o  176.541   2.5335  311.346   8.6404  314.021   14.223  309.781   10.878  177.124   4.0150  175.958   3.0910 1.166550 5.067003 
1 1 1    3   16    3 o   76.866   3.0966   59.115   4.7465   59.552   6.9981   58.743   6.4593   77.126   4.5368   76.606   4.2159 0.5198364 6.193219 
1 1 1    3   16    5 o  138.116   2.4825  192.480   6.7203  182.382   10.462  199.572   8.7685  134.996   3.8750  141.235   3.1042 -6.238266 4.965058 
1 1 1    3   16    7 o  184.163   2.2873  344.502   7.6753  326.713   13.964  352.202   9.1875  180.684   3.8643  187.642   2.4481 -6.958069 4.574507 
1 1 1    3   16    9 o  166.148   2.3370  276.095   7.2789  276.566   12.758  275.867   8.8631  166.235   3.8372  166.060   2.6686 0.1752625 4.673978 
1 1 1    3   16   11 o  226.463   2.5801  510.675   10.848  520.509   19.445  506.230   13.072  227.999   4.2642  224.928   2.9058 3.070786 5.160154 
1 1 1    3   16   13 o   50.650   3.7989   25.043   3.4520   27.270   6.6661   24.227   4.0352   52.119   6.3950   49.181   4.1024 2.938118 7.597809 
1 1 1    3   16   15 o   29.051   5.0456   8.2208   2.8724   11.958   4.7594   6.0798   3.6025   33.795   7.2506   24.306   7.0186 9.489170 10.09122 
1 1 1    3   16   17 o  120.732   1.9045  145.887   4.5925  147.663   6.6885  144.303   6.3170  121.423   2.7542  120.042   2.6312 1.381691 3.809028 
1 1 1    3   16   19 o   46.511   4.5357   0.0000   0.0000  ?   ?    21.751   4.2192  ?   ?    46.511   4.5357      ?      ? 
1 1 1    3   16   21 o  118.874   1.8752  140.829   4.4440  131.530   6.0003  152.128   6.6140  114.556   2.6190  123.192   2.6844 -8.636475 3.750337 
1 1 1    3   16   23 o   72.998   2.3244   53.466   3.3791   52.951   4.5631   54.093   5.0282   72.622   3.1417   73.374   3.4264 -0.7515945 4.648704 
1 1 1    3   16   25 o   41.311   7.3729   0.0000   0.0000  ?   ?    18.156   5.8724  ?   ?    41.311   7.3729      ?      ? 
1 1 1    3   16   27 o   40.588   4.3046   18.547   3.1285   24.644   4.1986   10.935   4.6909   49.332   4.2555   31.843   7.4839 17.48899 8.609125 
1 1 1    3   16   29 o   19.509   5.4006   1.3556   3.3136  -2.1946   4.5091   5.5239   4.8859   15.211   6.8924   23.807   8.3163 -8.596590 10.80124 
1 1 1    3   16   31 o   19.482   5.9028   0.6142   3.9679   1.5782   4.8214  -1.4089   6.9845   19.061   7.8481   19.904   8.8192 -0.8429317 11.80553 
1 1 1    3   16   33 o   24.779   5.9188   6.1914   3.5730   3.9068   4.8878   8.8131   5.2361   21.460   8.1842   28.098   8.5526 -6.638706 11.83755 
1 1 1    3   16   35 o   22.057   6.5337   2.9011   4.3872   0.2623   9.1758   3.6832   4.9952   22.991   10.158   21.122   8.2205 1.868694 13.06733 
1 1 1    3   16   37 o   25.189   5.9363   6.8732   3.5080   9.9276   5.5314   4.8181   4.5371   28.710   8.8009   21.669   7.9689 7.041216 11.87265 
1 1 1    3   16   39 o   20.504   6.0294   4.8065   3.7330   7.4594   7.1165   3.7994   4.3846   22.507   9.4202   18.501   7.5283 4.005959 12.05883 
1 1 1    3   17    0 o   84.232   5.1505   71.791   8.6096   71.791   8.6096   71.791   8.6096   84.232   5.1505   84.232   5.1505 0.000000 0.000000 
1 1 1    3   17    2 o  235.977   2.8343  560.630   12.998  542.966   20.857  571.847   16.620  232.895   4.4777  239.058   3.4762 -6.163055 5.668667 
1 1 1    3   17    4 o   96.749   3.5845   94.808   6.8566  105.377   9.3959   82.768   10.028  102.595   4.5791   90.902   5.5160 11.69324 7.169023 
1 1 1    3   17    6 o  120.590   2.4095  145.211   5.3876  146.348   9.6540  144.697   6.4927  120.916   3.9920  120.264   2.6994 0.6525192 4.819014 
1 1 1    3   17    8 o   96.044   2.6150   90.983   4.7959   96.830   8.2088   87.953   5.9094   98.339   4.1737   93.749   3.1517 4.590546 5.230012 
1 1 1    3   17   10 o   67.918   3.0576   45.534   3.9238   48.242   6.8601   44.217   4.7836   69.379   4.9439   66.457   3.5991 2.922623 6.115167 
1 1 1    3   17   12 f  107.664   2.4828  119.598   4.9244  106.838   8.6406  125.736   5.9929  103.247   4.1844  112.081   2.6734 -8.834114 4.965566 
1 1 1    3   17   14 o   21.783   5.1470   1.9137   2.9850   9.2467   5.0128  -2.1151   3.7156   29.760   8.1749   13.806   6.2561 15.95438 10.29408 
1 1 1    3   17   16 o   41.814   3.8322   17.657   3.1064   17.302   5.0299   17.877   3.9497   41.441   6.0688   42.187   4.6812 -0.7461739 7.664437 
1 1 1    3   17   18 o  114.599   1.9871  131.578   4.5322  132.345   6.7591  130.951   6.1090  114.889   2.9416  114.309   2.6722 0.5802841 3.974105 
1 1 1    3   17   20 o   63.799   2.6131   40.952   3.3315   39.698   4.7588   42.157   4.6655   62.832   3.7869   64.766   3.6018 -1.933723 5.226288 
1 1 1    3   17   22 o   15.987   4.8395  -0.1033   2.7634   0.4872   3.7851  -0.7774   4.0439   16.355   6.8589   15.619   6.8292 0.7355137 9.679021 
1 1 1    3   17   24 o   72.420   4.0508   52.984   5.4255   55.369   9.8280   51.938   6.5069   73.281   6.7057   71.559   4.5465 1.722328 8.101657 
1 1 1    3   17   26 o   85.727   2.7231   71.872   4.3281   68.141   5.1622   80.703   7.9410   82.255   3.1379   89.198   4.4513 -6.943130 5.446177 
1 1 1    3   17   28 o   82.748   3.3654   69.147   5.5697   69.147   5.5697  ?   ?    82.748   3.3654  ?   ?       ?      ? 
1 1 1    3   17   30 o   65.305   4.1318   48.645   4.7062   56.320   5.7476   33.033   8.1978   74.527   3.8561   56.082   7.3087 18.44496 8.263556 
1 1 1    3   17   32 o   51.245   3.7491   27.546   3.7881   31.358   5.2247   23.322   5.5002   55.212   4.7315   47.278   5.8168 7.933857 7.498158 
1 1 1    3   17   34 o   28.560   6.3021   10.050   4.8253  -4.9291   9.9685   14.634   5.5144   21.192   9.8300   35.927   7.8889 -14.73570 12.60413 
1 1 1    3   17   36 o   28.869   5.8548   9.7527   3.5534   9.7187   5.1469   9.7837   4.9120   28.788   8.4141   28.950   8.1435 -0.1624260 11.70955 
1 1 1    3   17   38 o   29.319   6.1281   10.469   3.8363   21.233   7.0021   5.8525   4.5858   37.671   9.3303   20.967   7.9474 16.70397 12.25630 
1 1 1    3   18    1 o  278.280   3.5895  775.688   19.975  792.437   28.485  759.482   28.020  281.236   5.0642  275.323   5.0885 5.912292 7.179060 
1 1 1    3   18    3 o  151.260   4.7691   0.0000   0.0000  ?   ?   229.203   14.427  ?   ?   151.260   4.7691      ?      ? 
1 1 1    3   18    5 o  208.313   2.7148  428.755   10.786  453.338   18.484  416.061   13.282  212.744   4.3441  203.882   3.2572 8.861603 5.429612 
1 1 1    3   18    7 o  218.775   2.7645  477.227   11.740  488.049   19.156  470.716   14.858  220.715   4.3396  216.835   3.4261 3.879379 5.529041 
1 1 1    3   18    9 o  110.158   3.1189  121.598   6.8451  121.032   9.2717  122.276   10.148  109.888   4.2187  110.428   4.5950 -0.5397797 6.237881 
1 1 1    3   18   11 o   88.627   2.6845   75.283   4.4518   88.497   8.1027   69.569   5.3280   93.921   4.3136   83.334   3.1968 10.58700 5.369030 
1 1 1    3   18   13 f  102.573   2.5518  107.039   4.8581  101.272   8.5455  109.793   5.9051  100.448   4.2537  104.697   2.8201 -4.248573 5.103624 
1 1 1    3   18   15 o  130.115   1.9700  170.403   5.0695  163.900   7.6858  175.412   6.7449  127.887   3.0049  132.342   2.5483 -4.454712 3.939937 
1 1 1    3   18   17 o   68.018   2.8053   47.661   3.6737   41.542   5.8385   51.671   4.7268   64.264   4.5426   71.771   3.2929 -7.506966 5.610549 
1 1 1    3   18   19 o   76.633   2.4082   59.306   3.6715   54.883   5.3381   63.277   5.0577   73.885   3.6124   79.381   3.1857 -5.496063 4.816474 
1 1 1    3   18   21 o   83.630   2.6606   72.823   4.2783   59.532   6.6594   82.165   5.5829   76.818   4.3345   90.442   3.0864 -13.62439 5.321105 
1 1 1    3   18   23 o   75.522   2.8980   57.707   4.2715   57.679   5.4745   57.752   6.8293   75.596   3.6209   75.448   4.5258 0.1474304 5.796044 
1 1 1    3   18   25 o   33.368   5.7463   11.209   3.7112   8.4810   4.5932   16.338   6.2986   28.033   7.8713   38.702   8.3741 -10.66884 11.49270 
1 1 1    3   18   27 o   48.974   3.6890   24.479   3.6082   23.254   4.9465   25.873   5.2749   47.674   5.1878   50.274   5.2461 -2.600147 7.378036 
1 1 1    3   18   29 o   21.605   5.5593   2.9284   3.9129   7.9511   4.5840 -10.5584   7.5116   27.096   7.9475   16.114   7.7756 10.98167 11.11860 
1 1 1    3   18   31 o   23.971   5.9281   5.5726   3.5404   3.7634   4.7480   7.8383   5.3133   21.152   8.0664   26.791   8.6891 -5.639107 11.85611 
1 1 1    3   18   33 o   33.516   7.2003   13.334   4.8156   12.528   10.160   13.567   5.4688   32.553   11.930   34.479   8.0659 -1.926132 14.40059 
1 1 1    3   18   35 o   25.082   5.9213   7.0410   3.4862   7.6058   5.0407   6.5232   4.8269   25.852   8.4642   24.311   8.2827 1.540270 11.84259 
1 1 1    3   18   37 o   49.969   5.6028   28.712   5.5993   28.712   5.5993  ?   ?    49.969   5.6028  ?   ?       ?      ? 
1 1 1    3   19    4 o  146.827   2.5467  215.686   6.9042  216.650   12.454  215.258   8.2955  147.015   4.2357  146.639   2.8286 0.3765564 5.093324 
1 1 1    3   19    6 o   49.231   4.4309   25.673   4.0473   20.568   6.7627   28.521   5.0519   45.152   7.4888   53.310   4.7382 -8.157906 8.861835 
1 1 1    3   19    8 o   67.250   3.4408   46.614   4.1939   42.540   7.6138   48.389   5.0249   65.021   5.8549   69.480   3.6161 -4.458595 6.881533 
1 1 1    3   19   10 o   90.544   4.5300   82.325   8.2032   82.325   8.2032  ?   ?    90.544   4.5300  ?   ?       ?      ? 
1 1 1    3   19   12 f  147.134   2.8812  217.027   8.4642  235.244   12.170  199.961   11.779  153.121   3.9741  141.148   4.1727 11.97316 5.762433 
1 1 1    3   19   14 o  103.633   3.0222  107.827   6.2586  103.863   8.6369  112.209   9.0819  101.634   4.2490  105.631   4.2989 -3.997589 6.044389 
1 1 1    3   19   16 o   16.631   5.2086  -4.1628   3.8537   1.7502   5.1991 -11.3724   5.7409   20.177   8.2019   13.085   6.4223 7.091510 10.41718 
1 1 1    3   19   18 o   50.043   5.3508   26.845   5.0182   21.518   7.6769   30.819   6.6311   44.970   8.8509   55.116   6.0156 -10.14645 10.70169 
1 1 1    3   19   20 o   29.553   5.9389   9.1688   3.6821   7.6562   4.9574   11.030   5.4992   27.089   8.3374   32.016   8.4598 -4.926714 11.87774 
1 1 1    3   19   22 o   74.859   2.9992   56.675   4.4554   56.425   5.9369   56.997   6.7411   74.724   3.9726   74.993   4.4945 -0.2686234 5.998442 
1 1 1    3   19   24 o   50.813   3.6625   26.399   3.7203   26.601   5.3522   26.210   5.1749   50.986   5.2487   50.640   5.1095 0.3461227 7.325054 
1 1 1    3   19   26 f   28.476   5.8275   8.7587   3.5256   10.076   5.0531   7.5092   4.9214   30.359   8.1497   26.593   8.3319 3.765745 11.65497 
1 1 1    3   19   28 o   19.397   6.0570  -1.6001   4.1558  -2.9528   4.8903   1.9156   7.8841   15.390   7.0362   23.404   9.8610 -8.014064 12.11391 
1 1 1    3   19   30 o   64.914   4.3706   43.210   5.6743   43.210   5.6743  ?   ?    64.914   4.3706  ?   ?       ?      ? 
1 1 1    3   19   32 o   19.627   6.1253  -0.4255   4.7277  -9.3388   9.2966   2.6837   5.4908   18.623   8.9035   20.630   8.4146 -2.007589 12.25063 
1 1 1    3   19   34 o   40.191   4.8257   17.730   3.7454   14.152   5.1320   21.809   5.4784   35.235   7.5057   45.147   6.0674 -9.911606 9.651321 
1 1 1    3   19   36 o   34.167   5.2280   14.867   3.7202   23.184   5.4748   7.7329   5.0708   44.519   6.1489   23.815   8.4570 20.70310 10.45606 
1 1 1    3   20    1 o  117.585   4.9844   0.0000   0.0000  ?   ?   138.908   11.722  ?   ?   117.585   4.9844      ?      ? 
1 1 1    3   20    3 o  140.990   2.8335  197.859   7.7264  205.374   12.767  193.516   9.7056  143.033   4.4629  138.946   3.4926 4.086945 5.667058 
1 1 1    3   20    5 o   70.151   4.1554   0.0000   0.0000  ?   ?    49.384   5.8302  ?   ?    70.151   4.1554      ?      ? 
1 1 1    3   20    7 o  156.933   2.7684   0.0000   0.0000  ?   ?   246.664   8.6889  ?   ?   156.933   2.7684      ?      ? 
1 1 1    3   20    9 f   43.993   5.2386   0.0000   0.0000  ?   ?    19.474   4.6092  ?   ?    43.993   5.2386      ?      ? 
1 1 1    3   20   11 o   46.655   5.1930   0.0000   0.0000  ?   ?    21.947   4.8456  ?   ?    46.655   5.1930      ?      ? 
1 1 1    3   20   13 o  121.008   2.8240   0.0000   0.0000  ?   ?   146.795   6.8347  ?   ?   121.008   2.8240      ?      ? 
1 1 1    3   20   15 o   50.321   4.4325   0.0000   0.0000  ?   ?    25.526   4.4609  ?   ?    50.321   4.4325      ?      ? 
1 1 1    3   20   17 o   32.957   5.0310   12.369   3.2386   7.0171   5.1846   15.794   4.1472   26.411   8.5842   39.503   5.2493 -13.09188 10.06194 
1 1 1    3   20   19 o   76.663   2.6702   58.778   4.0333   62.379   6.3461   56.338   5.2242   78.563   4.0388   74.762   3.4939 3.801552 5.340373 
1 1 1    3   20   21 o   99.903   2.3361  100.523   4.6437  100.409   6.9233  100.617   6.2609   99.815   3.4681   99.990   3.1308 -0.1748505 4.672189 
1 1 1    3   20   23 o   38.865   4.9169   15.915   3.7136   16.622   5.6434   15.374   4.9319   39.229   7.4620   38.502   6.4047 0.7265930 9.833738 
1 1 1    3   20   25 o   26.099   5.8195   6.7993   3.7102   2.3408   5.3471   10.939   5.1525   20.621   8.3429   31.577   8.1156 -10.95595 11.63901 
1 1 1    3   20   27 o   42.567   6.1658   19.583   4.7617   19.204   5.6770   20.484   8.7453   42.890   6.6181   42.245   10.405 0.6449165 12.33169 
1 1 1    3   20   29 o   49.613   3.9850   25.924   3.8833   31.691   5.5386   20.347   5.4463   55.312   5.0067   43.915   6.2010 11.39670 7.969933 
1 1 1    3   20   31 f   17.850   5.9383  -4.5103   4.5125  -3.5660   9.4133  -4.7921   5.1418   21.215   9.7257   14.486   6.8164 6.729610 11.87655 
1 1 1    3   20   33 o   27.136   5.7240   7.8829   3.5848   3.7870   4.8008   13.045   5.3894   20.808   8.0670   33.465   8.1228 -12.65644 11.44796 
1 1 1    3   20   35 o   19.151   5.3249   2.8950   3.3575   7.6041   4.7747  -1.7111   4.7222   23.730   8.2276   14.573   6.7620 9.157525 10.64983 
1 1 1    3   21    2 o   33.372   6.9983   11.090   5.0221   14.837   7.7486   8.3754   6.5948   37.460   10.108   29.285   9.6815 8.174528 13.99660 
1 1 1    3   21    4 o   23.108   6.5377   2.5481   4.6679   0.0111   6.9158   4.6710   6.3264   21.398   9.1343   24.818   9.3558 -3.419237 13.07541 
1 1 1    3   21    6 o   97.119   2.8478   96.010   5.2406   90.843   8.8521   98.798   6.5025   95.001   4.6589   99.237   3.2763 -4.235397 5.695578 
1 1 1    3   21    8 o   90.685   2.7904   80.852   4.7820   87.929   8.4035   77.463   5.8154   93.496   4.4940   87.873   3.3090 5.623215 5.580833 
1 1 1    3   21   10 o   92.936   2.8030   88.423   4.8394   82.371   8.4584   91.368   5.9007   90.435   4.6765   95.437   3.0914 -5.002396 5.605927 
1 1 1    3   21   12 f  134.143   2.4588  177.910   6.2530  189.943   10.873  171.964   7.6435  137.379   3.9573  130.906   2.9194 6.472855 4.917672 
1 1 1    3   21   14 o   27.239   5.8962   5.9644   3.5593   12.871   6.2571   2.6606   4.3277   34.661   8.9622   19.817   7.6641 14.84351 11.79236 
1 1 1    3   21   16 o   45.961   4.3955   18.910   3.7344   29.329   7.1666   15.026   4.3754   53.499   6.6978   38.422   5.6938 15.07703 8.790912 
1 1 1    3   21   18 o   44.283   4.1874   19.753   3.6193   21.604   5.8940   18.632   4.5856   45.826   6.4309   42.740   5.3646 3.086063 8.374711 
1 1 1    3   21   20 o   92.134   2.6310   85.059   4.7623   89.351   7.5511   82.225   6.1366   93.972   4.0178   90.297   3.3980 3.674690 5.262032 
1 1 1    3   21   22 o   28.056   6.1838   8.2908   3.8394   10.069   5.7952   6.9000   5.1257   30.313   8.9503   25.799   8.5353 4.514122 12.36765 
1 1 1    3   21   24 o   30.113   7.1381   9.6612   4.8714   9.9102   5.8791   9.1158   8.7015   30.018   9.0477   30.207   11.043 -0.1882648 14.27611 
1 1 1    3   21   26 o   36.194   5.6645   14.281   3.9925   17.511   6.0014   11.717   5.3474   39.960   7.7872   32.428   8.2283 7.531078 11.32896 
1 1 1    3   21   28 o   34.719   5.7261   13.703   3.9013   14.904   5.7280   12.664   5.3282   36.150   8.1215   33.288   8.0744 2.861622 11.45229 
1 1 1    3   21   30 o   25.879   7.0723   6.4798   4.7308   4.2046   10.196   7.1040   5.3405   26.242   11.143   25.516   8.7123 0.7261333 14.14454 
1 1 1    3   21   32 o   23.468   5.8361   5.4732   3.6620   9.1806   5.1573   1.7032   5.2007   27.905   8.4869   19.031   8.0132 8.873768 11.67215 
1 1 1    3   21   34 o   17.467   5.2365   1.3190   3.4721   5.6252   4.8647  -3.1524   4.9572   20.985   8.1236   13.948   6.6097 7.036979 10.47292 
1 1 1    3   22    1 o   96.719   3.7672   94.375   7.2687  103.013   10.357   85.990   10.204  101.113   5.1213   92.325   5.5262 8.788719 7.534390 
1 1 1    3   22    3 o   22.930   6.5881   1.9862   4.7599   4.1891   7.0676   0.1576   6.4392   25.121   9.7779   20.738   8.8320 4.383167 13.17614 
1 1 1    3   22    5 o   49.483   4.6657   22.852   4.4272   34.207   7.5828   16.979   5.4531   58.068   6.5292   40.898   6.6667 17.17025 9.331438 
1 1 1    3   22    7 o   27.613   6.4979   7.3506   4.1059   8.5263   6.6759   6.6353   5.2072   29.282   9.7408   25.944   8.6029 3.338135 12.99590 
1 1 1    3   22    9 o   88.921   2.8646   79.474   4.8682   80.017   8.2065   79.179   6.0471   89.068   4.6069   88.773   3.4060 0.2949600 5.729207 
1 1 1    3   22   11 o  104.677   2.7677  111.763   5.5704  104.582   9.0823  116.094   7.0527  101.847   4.4588  107.507   3.2801 -5.660629 5.535309 
1 1 1    3   22   13 o   69.817   3.2827   49.122   4.3956   49.921   7.3664   48.680   5.4776   70.146   5.2508   69.487   3.9414 0.6590500 6.565490 
1 1 1    3   22   15 o   96.143   2.8455   93.845   5.1529   92.411   8.8977   94.569   6.3207   95.402   4.6633   96.884   3.2620 -1.481529 5.690925 
1 1 1    3   22   17 o   77.562   3.4516   61.418   4.8699   60.288   8.9458   61.894   5.8055   76.801   5.8240   78.323   3.7061 -1.521652 6.903207 
1 1 1    3   22   19 o   65.764   3.4581   44.380   4.4948   42.559   6.8188   45.778   5.9772   64.451   5.2899   67.078   4.4555 -2.626839 6.916227 
1 1 1    3   22   21 o   38.761   6.3507   17.936   5.2386   25.248   6.7847   7.1421   8.2436   49.259   6.8868   28.262   10.672 20.99651 12.70142 
1 1 1    3   22   23 o   78.795   3.0990   63.346   4.8359   62.351   7.3366   64.111   6.4305   78.142   4.6944   79.448   4.0470 -1.306458 6.198041 
1 1 1    3   22   25 o   56.468   5.6466   37.083   5.0994   29.857   10.049   39.589   5.9181   50.863   10.238   62.072   4.7671 -11.20964 11.29329 
1 1 1    3   22   27 o   27.117   7.3471   7.1548   4.8104   8.4862   10.743   6.8208   5.3799   29.203   11.821   25.032   8.7283 4.170305 14.69421 
1 1 1    3   22   29 o   33.804   5.8621   13.074   4.0458   18.444   6.0063   8.6144   5.4740   40.292   7.7293   27.317   8.8155 12.97451 11.72418 
1 1 1    3   22   31 o   21.138   5.9448   3.9292   3.7728   5.1898   5.5658   2.8576   5.1316   22.526   8.6957   19.751   8.1084 2.775476 11.88950 
1 1 1    3   22   33 o   23.491   5.7638   7.8560   3.4944   4.9742   5.1165   10.375   4.7839   20.003   8.1348   26.980   8.1676 -6.977215 11.52752 
1 1 1    3   23    0 o   39.920   11.201   19.570   7.7318   19.570   7.7318   19.570   7.7318   39.920   11.201   39.920   11.201 0.000000 0.000000 
1 1 1    3   23    2 o   19.891   6.3714  -4.1181   5.4998  -2.0349   7.3655  -6.7431   8.2682   20.513   9.0770   19.268   8.9435 1.244789 12.74274 
1 1 1    3   23    4 o   26.857   6.9441   6.2305   4.8627   5.6749   7.2457   6.6858   6.5592   26.644   10.019   27.070   9.6178 -0.4258976 13.88825 
1 1 1    3   23    6 o   23.939   6.2168   1.2566   4.6027   10.501   6.9241  -6.0625   6.1609   31.749   9.8700   16.130   7.5614 15.61900 12.43351 
1 1 1    3   23    8 o   38.592   6.1521   16.115   4.6435   13.871   6.7386   18.144   6.4078   35.857   9.3144   41.326   8.0395 -5.469513 12.30413 
1 1 1    3   23   10 o   48.627   5.1306   24.355   4.9873   24.470   6.9556   24.232   7.1548   48.770   7.1311   48.484   7.3784 0.2852058 10.26126 
1 1 1    3   23   12 o   26.397   6.6764   6.5733   4.4733   6.7567   6.1889   6.3727   6.4730   26.496   9.3495   26.298   9.5332 0.1983204 13.35272 
1 1 1    3   23   14 o   26.182   6.7137   6.2349   4.5427   6.8123   6.4508   5.6668   6.3984   26.835   9.5376   25.529   9.4515 1.305525 13.42744 
1 1 1    3   23   16 o   43.893   6.3951   21.149   5.4282   20.203   7.5808   22.144   7.7763   42.822   9.1227   44.965   8.9647 -2.143513 12.79021 
1 1 1    3   23   18 o   24.131   6.3149   4.7316   4.4951  -3.6783   8.0300   8.5695   5.4246   20.069   9.1265   28.193   8.7305 -8.124485 12.62990 
1 1 1    3   23   20 f   70.688   4.2061   49.563   5.2702   56.119   10.426   47.313   6.1080   73.219   7.1195   68.156   4.4809 5.063408 8.412274 
1 1 1    3   23   22 o   85.064   3.9209   73.475   5.8161   76.713   11.577   72.382   6.7265   85.701   6.7545   84.427   3.9836 1.274040 7.841722 
1 1 1    3   23   24 o   53.447   4.4597   31.243   4.5361   24.071   7.0085   36.414   5.9505   47.474   7.3814   59.421   5.0071 -11.94719 8.919429 
1 1 1    3   23   26 o   36.771   8.0104   0.0000   0.0000  ?   ?    15.519   5.7272  ?   ?    36.771   8.0104      ?      ? 
1 1 1    3   23   28 o   22.813   6.1521   3.9050   4.0892   9.5942   6.4194   0.0199   5.3048   28.028   9.5519   17.598   7.7559 10.42968 12.30418 
1 1 1    3   23   30 o   32.407   6.1358   13.492   4.0526   13.308   5.9443   13.653   5.5396   31.959   8.9482   32.855   8.3978 -0.8962555 12.27162 
1 1 1    3   23   32 o   25.933   6.6478   10.280   4.2151   11.685   8.0104   9.7424   4.9569   25.884   10.315   25.982   8.3892 -0.9866524E-01 13.29556 
1 1 1    3   24    1 o   34.625   6.6005   13.297   5.2050   4.3662   7.9637   19.957   6.8772   25.999   10.308   43.251   8.2464 -17.25224 13.20104 
1 1 1    3   24    3 o   39.021   6.4117   15.490   5.3969   26.745   8.0802   6.4260   7.2516   50.837   7.9472   27.204   10.064 23.63215 12.82339 
1 1 1    3   24    5 o   35.491   7.0504   14.442   5.8368   20.730   7.3599   3.7853   9.5816   43.862   8.6992   27.120   11.098 16.74168 14.10082 
1 1 1    3   24    7 o   41.929   6.0601   18.999   4.9088   21.024   7.1352   17.179   6.7639   44.158   8.3825   39.700   8.7539 4.457836 12.12012 
1 1 1    3   24    9 o   45.345   5.4101   22.707   4.5301   17.932   7.2241   25.802   5.8156   40.468   9.1408   50.221   5.7900 -9.752525 10.82025 
1 1 1    3   24   11 o   65.409   3.7343   41.863   4.7322   50.437   7.9772   37.207   5.8782   70.284   5.6750   60.534   4.8554 9.750568 7.468597 
1 1 1    3   24   13 o   44.891   5.4430   21.746   4.6398   19.701   7.2284   23.179   6.0509   42.400   8.8165   47.381   6.3854 -4.980297 10.88600 
1 1 1    3   24   15 o   24.141   6.6840   4.3819   4.5592   4.2711   7.6050   4.4441   5.6964   25.046   10.025   23.237   8.8430 1.808672 13.36802 
1 1 1    3   24   17 o   23.064   6.4663   1.3845   4.3787   8.4029   7.8038  -1.8403   5.2898   29.186   10.479   16.942   7.5797 12.24356 12.93254 
1 1 1    3   24   19 o   82.228   3.5991   66.683   5.5166   76.569   10.054   62.423   6.5988   86.110   5.8376   78.346   4.2113 7.764061 7.198102 
1 1 1    3   24   21 o   31.791   7.0690   11.484   4.7805   9.8512   9.1370   12.100   5.6095   30.756   11.309   32.826   8.4848 -2.070347 14.13796 
1 1 1    3   24   23 o   33.466   6.6450   12.694   4.5321   15.524   7.3739   10.976   5.7454   36.107   9.9135   30.825   8.8514 5.281319 13.29006 
1 1 1    3   24   25 o   25.507   6.6082   6.5869   4.3173   7.5748   6.9646   5.9703   5.5019   26.813   9.8719   24.202   8.7875 2.610750 13.21649 
1 1 1    3   24   27 o   19.910   5.9715   2.0111   4.1048   3.0959   6.2046   1.1666   5.4740   21.132   8.8172   18.687   8.0556 2.445059 11.94307 
1 1 1    3   24   29 f   35.015   6.1700   15.642   4.2751   15.922   6.5664   15.436   5.6323   34.773   9.2700   35.257   8.1452 -0.4834938 12.34009 
1 1 1    3   24   31 f   18.970   6.0495   1.2115   4.2614   4.2437   8.4832   0.1881   4.9283   21.702   9.6568   16.239   7.2892 5.463230 12.09902 
1 1 1    3   25    0 o   10.062   7.2638  -9.5210   6.5882  -9.5210   6.5882  -9.5210   6.5882   10.062   7.2638   10.062   7.2638 0.000000 0.000000 
1 1 1    3   25    2 f   45.387   6.5507   21.832   5.6844   26.935   8.9282   18.353   7.3715   49.808   9.3080   40.966   9.2200 8.842182 13.10145 
1 1 1    3   25    4 o   47.968   6.9565   24.471   6.3648   20.946   8.1872   29.854   10.119   43.704   9.6262   52.231   10.045 -8.527012 13.91294 
1 1 1    3   25    6 o   19.381   6.1919  -3.1978   5.0809  -2.7219   7.6964  -3.5654   6.7643   20.344   9.1210   18.419   8.3765 1.924267 12.38380 
1 1 1    3   25    8 o   34.483   7.5436   13.114   5.7936   15.035   7.7832   10.726   8.6762   36.774   10.221   32.192   11.098 4.581665 15.08714 
1 1 1    3   25   10 f   56.200   4.7500   33.440   5.0542   30.728   8.4405   34.956   6.3106   54.015   7.8131   58.385   5.4043 -4.370487 9.500037 
1 1 1    3   25   12 f   35.483   6.7265   14.510   4.7975   11.736   8.2550   15.924   5.8952   32.779   10.832   38.187   7.9784 -5.407391 13.45299 
1 1 1    3   25   14 o   59.597   4.5726   36.699   5.3028   37.161   8.5582   36.411   6.7560   59.665   7.1719   59.529   5.6745 0.1354637 9.145286 
1 1 1    3   25   16 o   21.921   6.5796   1.3905   4.9213   0.1301   8.0603   2.1396   6.2140   22.326   9.7015   21.516   8.8908 0.8103580 13.15923 
1 1 1    3   25   18 o   81.619   4.0010   72.015   5.9957   59.823   10.285   78.290   7.3793   75.556   6.8062   87.682   4.2080 -12.12630 8.001950 
1 1 1    3   25   20 o   20.286   6.2021   0.3590   4.6375  -4.3272   8.1073   2.6380   5.6538   19.532   8.9841   21.039   8.5529 -1.506933 12.40428 
1 1 1    3   25   22 o   39.666   6.7893   19.870   5.1255   15.326   9.7813   21.591   6.0178   34.654   11.791   44.678   6.7346 -10.02407 13.57851 
1 1 1    3   25   24 o   44.976   5.4070   22.085   4.7190   25.386   7.4235   19.846   6.1132   47.930   7.7442   42.023   7.5479 5.906921 10.81406 
1 1 1    3   25   26 o   23.882   6.5863   4.8961   4.4800   7.8010   7.1715   3.0370   5.7373   26.755   9.9861   21.008   8.5905 5.746687 13.17264 
1 1 1    3   25   28 o   17.257   5.7686  -3.7757   4.6989  -0.5574   8.5981  -5.1462   5.6109   20.091   9.2458   14.423   6.9008 5.667899 11.53717 
1 1 1    3   26    1 o   38.652   12.771   0.0000   0.0000  ?   ?    16.991   11.476  ?   ?    38.652   12.771      ?      ? 
1 1 1    3   26    3 o   29.600   7.1405   6.6747   5.5890   16.384   8.7075  -0.1278   7.2885   37.946   10.897   21.254   9.2304 16.69215 14.28092 
1 1 1    3   26    5 o   18.342   5.9910  -5.4938   5.2763 -10.2004   8.0250  -1.9099   7.0027   17.058   8.1834   19.626   8.7521 -2.567276 11.98199 
1 1 1    3   26    7 o   35.353   7.1593   13.975   5.3085   15.333   7.8503   12.831   7.2058   36.813   10.275   33.893   9.9717 2.920071 14.31853 
1 1 1    3   26    9 o   65.688   4.3418   45.309   5.4944   41.401   8.8260   47.782   7.0206   63.025   7.0020   68.351   5.1357 -5.326859 8.683549 
1 1 1    3   26   11 o   37.331   7.7026   15.196   6.1305   11.403   8.0163   20.540   9.5148   32.384   10.674   42.279   11.108 -9.895237 15.40514 
1 1 1    3   26   13 o   40.646   7.4293   18.863   6.0147   18.533   7.8081   19.343   9.4323   40.477   9.7472   40.815   11.215 -0.3378639 14.85859 
1 1 1    3   26   15 o   27.748   7.1379   6.9412   5.0787   10.613   8.1603   4.6196   6.4886   31.374   10.768   24.122   9.3729 7.251881 14.27575 
1 1 1    3   26   17 f   63.639   4.5259   43.387   5.4349   39.612   9.1057   45.476   6.7738   60.890   7.4772   66.387   5.1017 -5.497452 9.051825 
1 1 1    3   26   19 o   18.712   6.0800  -5.0317   4.8309   2.0562   8.6014  -8.2976   5.8387   23.419   10.097   14.006   6.7766 9.413399 12.16004 
1 1 1    3   26   21 o   41.184   6.4393   20.673   4.9788   16.236   8.7873   22.771   6.0422   36.218   11.091   46.150   6.5463 -9.931934 12.87861 
1 1 1    3   26   23 o   24.112   6.9958   5.0530   5.0063   7.8017   9.2255   3.9057   5.9602   26.687   10.900   21.537   8.7729 5.149261 13.99170 
1 1 1    3   26   25 o   21.556   6.8224   1.9680   5.2443   3.4602   10.913   1.5200   5.9800   23.993   10.805   19.120   8.3327 4.873043 13.64475 
1 1 1    3   26   27 o   19.265   5.9834   3.0421   4.5519   0.3006   6.9405   5.1114   6.0298   17.899   8.2641   20.631   8.6549 -2.732162 11.96675 
1 1 1    3   27    0 f   24.362   12.358   9.3506   7.4376   9.3506   7.4376   9.3506   7.4376   24.362   12.358   24.362   12.358 0.000000 0.000000 
1 1 1    3   27    2 o   36.535   7.3089   13.264   5.9912   24.390   9.4385   5.7552   7.7535   46.500   10.410   26.571   10.262 19.92813 14.61789 
1 1 1    3   27    4 o   29.052   7.3140   8.1832   5.6637   2.6732   8.8516   12.003   7.3698   25.147   10.514   32.958   10.170 -7.811275 14.62807 
1 1 1    3   27    6 o   29.608   10.237   0.0000   0.0000  ?   ?    9.1364   7.3868  ?   ?    29.608   10.237      ?      ? 
1 1 1    3   27    8 o   34.045   10.516   0.0000   0.0000  ?   ?    13.074   7.8767  ?   ?    34.045   10.516      ?      ? 
1 1 1    3   27   10 o   19.300   8.5317   0.0000   0.0000  ?   ?   -1.2120   6.4853  ?   ?    19.300   8.5317      ?      ? 
1 1 1    3   27   12 o   35.814   7.4262   12.679   6.4199   3.0354   8.5039   25.458   9.7894   24.752   10.325   46.877   10.677 -22.12461 14.85248 
1 1 1    3   27   14 o   16.915   5.5599  -5.9401   4.7849 -14.0603   7.7642  -0.9673   6.0759   15.175   7.4547   18.655   8.2509 -3.480260 11.11977 
1 1 1    3   27   16 o   39.675   8.5805   19.661   7.3206   17.258   9.4109   23.344   11.649   37.137   11.499   42.213   12.739 -5.075775 17.16104 
1 1 1    3   27   18 o   32.948   12.470   0.0000   0.0000  ?   ?    13.116   11.276  ?   ?    32.948   12.470      ?      ? 
1 1 1    3   27   20 o   21.500   10.031   0.0000   0.0000  ?   ?   -4.6336   10.574  ?   ?    21.500   10.031      ?      ? 
1 1 1    3   27   22 o   27.553   10.609   0.0000   0.0000  ?   ?    8.1579   8.2727  ?   ?    27.553   10.609      ?      ? 
1 1 1    3   27   24 o   26.961   7.2373   8.4661   5.0753   14.232   9.0923   5.8565   6.1170   30.957   11.291   22.964   9.0568 7.992483 14.47461 
1 1 1    3   27   26 o   21.998   6.2600   4.7694   4.6507   10.978   6.6798  -1.0713   6.4791   26.906   9.6911   17.091   7.9267 9.815229 12.51994 
1 1 1    3   28    1 o   34.737   7.3286   13.486   5.6425   9.4487   7.9810   17.521   7.9783   30.194   10.621   39.279   10.101 -9.085073 14.65724 
1 1 1    3   28    3 o   22.515   6.9521  -0.1775   5.9044  -2.7945   9.3649   1.5491   7.6068   22.231   10.010   22.798   9.6498 -0.5668888 13.90422 
1 1 1    3   28    5 o   25.716   7.1506   4.3017   5.7452  -1.3248   8.5836   8.8680   7.7327   22.045   9.7713   29.387   10.443 -7.341618 14.30125 
1 1 1    3   28    7 o   30.180   7.1346   9.5691   5.4306   4.0566   7.9419   14.410   7.4425   24.933   10.137   35.426   10.043 -10.49315 14.26923 
1 1 1    3   28    9 o   32.217   7.2426   10.911   5.7562   18.413   8.2943   3.9417   7.9948   39.666   10.348   24.767   10.136 14.89848 14.48526 
1 1 1    3   28   11 o   18.082   5.9387  -4.8654   4.9542  -3.0444   8.2198  -5.9043   6.2087   20.303   9.2333   15.861   7.4713 4.442117 11.87743 
1 1 1    3   28   13 o   22.104   6.6490   2.2310   5.0915  -0.1729   8.5861   3.5347   6.3232   21.961   9.7485   22.246   9.0445 -0.2844906 13.29800 
1 1 1    3   28   15 o   37.505   6.8638   17.561   5.3029   12.748   8.3566   20.806   6.8614   32.390   10.898   42.620   8.3472 -10.22960 13.72760 
1 1 1    3   28   17 o   42.634   6.4210   22.003   5.2134   18.278   8.6104   24.160   6.5507   38.137   10.799   47.132   6.9493 -8.995312 12.84202 
1 1 1    3   28   19 o   20.415   6.2935   0.4477   5.0768  -7.8253   9.0500   4.2466   6.1327   18.469   8.8193   22.360   8.9808 -3.890574 12.58708 
1 1 1    3   28   21 o   51.603   7.9352   0.0000   0.0000  ?   ?    32.056   8.1896  ?   ?    51.603   7.9352      ?      ? 
1 1 1    3   28   23 o   27.517   7.3270   11.965   5.2342   17.052   9.0778   9.4320   6.4063   30.190   11.242   24.844   9.4003 5.345655 14.65402 
1 1 1    3   29    0 o   44.320   14.302   26.834   11.159   26.834   11.159   26.834   11.159   44.320   14.302   44.320   14.302 0.000000 0.000000 
1 1 1    3   29    2 o   31.589   7.3420   11.060   5.4393   14.203   7.9652   8.3140   7.4457   34.867   10.536   28.312   10.228 6.554287 14.68401 
1 1 1    3   29    4 o   38.109   7.6119   17.479   6.1148   14.770   9.1857   19.634   8.1942   35.268   11.424   40.950   10.063 -5.682579 15.22390 
1 1 1    3   29    6 o   38.633   7.4583   17.564   5.8873   21.279   9.1012   14.890   7.7201   41.927   10.792   35.339   10.297 6.587669 14.91656 
1 1 1    3   29    8 o   27.769   7.2264   7.5501   5.5722   12.948   8.0749   2.6433   7.6990   32.638   10.713   22.900   9.7012 9.738184 14.45275 
1 1 1    3   29   10 o   22.861   6.7782   1.4789   5.5982   7.5338   7.9254  -4.5504   7.9087   26.996   10.386   18.726   8.7129 8.269890 13.55644 
1 1 1    3   29   12 o   18.485   6.1149  -6.1470   5.6185  -2.2579   8.3585  -9.3527   7.5887   20.629   9.3628   16.341   7.8679 4.288513 12.22971 
1 1 1    3   29   14 o   22.078   6.3826   3.1227   4.7516  -2.2409   7.6727   6.4595   6.0518   19.455   8.8673   24.701   9.1826 -5.245863 12.76512 
1 1 1    3   29   16 f   17.681   5.8049  -3.1710   4.6947  -4.9242   8.2651  -2.3360   5.7042   18.719   8.7721   16.643   7.6051 2.076120 11.60979 
1 1 1    3   29   18 o   28.707   7.2405   10.483   5.0259   14.735   8.7132   8.3630   6.1525   31.702   11.103   25.712   9.2968 5.990274 14.48108 
1 1 1    3   29   20 o   20.627   8.7283   0.0000   0.0000  ?   ?    3.7547   6.2202  ?   ?    20.627   8.7283      ?      ? 
1 1 1    3   29   22 o   22.331   6.5353   4.7296   5.4883  -5.8094   9.4081   10.166   6.7571   18.107   8.7286   26.556   9.7290 -8.448689 13.07067 
1 1 1    3   30    1 o   32.867   7.6430   13.206   5.8645   11.082   8.1902   15.441   8.4012   30.558   10.758   35.177   10.859 -4.619267 15.28598 
1 1 1    3   30    3 o   23.503   6.9059   3.5139   5.3693   2.2430   7.4142   4.9156   7.7862   22.286   9.4837   24.720   10.041 -2.434200 13.81178 
1 1 1    3   30    5 o   21.272   6.5414  -1.4789   5.6195  -8.8257   8.0535   5.4926   7.8450   17.173   8.2286   25.371   10.171 -8.198683 13.08287 
1 1 1    3   30    7 o   27.584   7.1400   7.3563   5.3833   12.363   7.8635   2.9396   7.3853   32.221   10.572   22.946   9.5998 9.275526 14.28002 
1 1 1    3   30    9 o   31.760   7.3326   10.472   6.1220   1.5256   8.2634   21.356   9.1145   22.481   9.7965   41.038   10.913 -18.55655 14.66516 
1 1 1    3   30   11 o   36.765   6.9414   17.936   5.9752   7.1408   8.6633   27.731   8.2522   25.936   10.573   47.594   8.9972 -21.65751 13.88278 
1 1 1    3   30   13 o   28.805   7.1758   7.9373   5.1801   16.025   8.7410   3.5594   6.4311   35.409   11.106   22.202   9.0897 13.20673 14.35151 
1 1 1    3   30   15 o   21.405   6.5293   3.2744   5.1128   1.1056   8.1265   4.6954   6.5778   20.721   9.3280   22.090   9.1388 -1.368940 13.05869 
1 1 1    3   30   17 o   30.702   7.2989   13.940   5.2882   13.195   8.5877   14.396   6.7116   29.383   10.935   32.022   9.6702 -2.639471 14.59782 
1 1 1    3   30   19 o   16.814   5.7371  -5.4425   5.7981  -8.4260   8.8744  -3.2205   7.6587   16.461   8.0533   17.168   8.1733 -0.7072086 11.47425 
1 1 1    3   31    0 o   14.244   9.7215  -2.0053   8.1666  -2.0053   8.1666  -2.0053   8.1666   14.244   9.7215   14.244   9.7215 0.000000 0.000000 
1 1 1    3   31    2 o   23.469   6.9303   4.0981   5.5706   7.6341   7.8955   0.5934   7.8606   26.079   10.288   20.858   9.2882 5.221031 13.86064 
1 1 1    3   31    4 o   29.595   8.0140   11.360   6.4814   12.039   7.7293   9.7491   11.896   30.335   10.473   28.855   12.133 1.479548 16.02801 
1 1 1    3   31    6 f   23.556   7.2898   1.3899   6.9553   6.6993   8.3469 -10.6721   12.581   26.017   10.466   21.094   10.150 4.923290 14.57956 
1 1 1    3   31    8 f   29.026   6.9663   9.6052   5.3163   3.2013   7.8641   14.995   7.2145   23.192   9.8138   34.861   9.8896 -11.66864 13.93253 
1 1 1    3   31   10 o   51.166   6.0140   32.357   5.8267   29.732   9.0199   34.236   7.6331   47.701   9.7911   54.631   6.9861 -6.929523 12.02794 
1 1 1    3   31   12 o   16.292   5.4936  -6.2016   5.0886 -11.7616   7.8716  -2.2099   6.6697   15.121   7.4481   17.463   8.0774 -2.342079 10.98715 
1 1 1    3   31   14 o   24.169   6.9720   8.2817   5.2186   9.0716   8.4998   7.8038   6.6115   24.671   10.309   23.667   9.3898 1.003792 13.94398 
1 1 1    3   31   16 o   15.949   5.4480  -5.0459   4.8493  -6.1701   8.7768  -4.5519   5.8180   17.242   8.3367   14.656   7.0157 2.586218 10.89595 
1 1 1    3   32    1 o   26.792   7.7258   5.3722   6.7054  -2.3540   8.2923   19.968   11.397   19.072   8.8924   34.512   12.636 -15.44031 15.45153 
1 1 1    3   32    3 o   19.214   6.2102  -0.7161   5.3504   0.2974   7.4263  -1.8101   7.7153   19.644   8.8760   18.784   8.6882 0.8591824 12.42048 
1 1 1    3   32    5 o   25.645   7.5512   5.7635   6.1107   1.5670   7.4090   14.692   10.807   20.474   9.0760   30.815   12.071 -10.34129 15.10232 
1 1 1    3   32    7 o   21.238   6.6580   1.5644   5.5569   6.0674   8.7787  -1.4462   7.1781   24.137   10.297   18.339   8.4431 5.798193 13.31592 
1 1 1    3   32    9 o   22.734   7.3788   3.5756   7.1828  -0.8719   8.7885   12.523   12.466   19.100   8.9676   26.369   11.721 -7.268654 14.75764 
1 1 1    3   32   11 o   16.853   5.7347  -3.9692   5.5846  -2.6751   8.5404  -4.9359   7.3814   17.791   8.5124   15.916   7.6867 1.875116 11.46939 
1 1 1    3   33    0 o   17.471   10.992   5.7213   7.8692   5.7213   7.8692   5.7213   7.8692   17.471   10.992   17.471   10.992 0.000000 0.000000 
1 1 1    3   33    2 o   19.637   6.3004  -0.2267   5.8536  -9.5638   8.3485   8.8026   8.2098   15.410   7.5894   23.863   10.059 -8.453417 12.60089 
1 1 1    3   33    4 o   27.101   8.0307   11.890   6.6965   17.284   13.201   10.021   7.7705   28.672   12.436   25.530   10.164 3.142162 16.06132 
1 1 1    3   33    6 o   20.290   9.1360   0.0000   0.0000  ?   ?    1.7848   7.7993  ?   ?    20.290   9.1360      ?      ? 
1 1 1    4    0    0 o  905.549   9.3283  8205.80  168.904  8205.80  168.904  8205.80  168.904  905.549   9.3283  905.549   9.3283 0.000000 0.000000 
1 1 1    4    0    2 f  334.270   2.8997  1117.70   19.382  1117.70   19.382  1117.70   19.382  334.270   2.8997  334.270   2.8997 0.000000 0.000000 
1 1 1    4    0    4 o  577.846   4.2506  3340.15   49.117  3340.15   49.117  3340.15   49.117  577.846   4.2506  577.846   4.2506 0.000000 0.000000 
1 1 1    4    0    6 o   81.813   2.1043   67.071   3.4381   67.071   3.4381   67.071   3.4381   81.813   2.1043   81.813   2.1043 0.000000 0.000000 
1 1 1    4    0    8 o  558.029   5.8599  3116.93   65.383  3116.93   65.383  3116.93   65.383  558.029   5.8599  558.029   5.8599 0.000000 0.000000 
1 1 1    4    0   10 o  138.307   2.4165  191.493   6.6797  191.493   6.6797  191.493   6.6797  138.307   2.4165  138.307   2.4165 0.000000 0.000000 
1 1 1    4    0   12 o  226.091   2.9697  511.545   13.423  511.545   13.423  511.545   13.423  226.091   2.9697  226.091   2.9697 0.000000 0.000000 
1 1 1    4    0   14 o   77.970   2.9722   61.067   4.6202   61.067   4.6202   61.067   4.6202   77.970   2.9722   77.970   2.9722 0.000000 0.000000 
1 1 1    4    0   16 f  953.990   9.9652  9114.86  190.088  9114.86  190.088  9114.86  190.088  953.990   9.9652  953.990   9.9652 0.000000 0.000000 
1 1 1    4    0   18 o  672.219   7.1741  4523.26   96.427  4523.26   96.427  4523.26   96.427  672.219   7.1741  672.219   7.1741 0.000000 0.000000 
1 1 1    4    0   20 o  153.424   4.2461  236.040   13.007  236.040   13.007  236.040   13.007  153.424   4.2461  153.424   4.2461 0.000000 0.000000 
1 1 1    4    0   22 o   83.413   3.8270   70.041   6.3556   70.041   6.3556   70.041   6.3556   83.413   3.8270   83.413   3.8270 0.000000 0.000000 
1 1 1    4    0   24 o   49.405   5.9398   25.485   5.7276   25.485   5.7276   25.485   5.7276   49.405   5.9398   49.405   5.9398 0.000000 0.000000 
1 1 1    4    0   26 f  133.915   4.6565  180.301   12.438  180.301   12.438  180.301   12.438  133.915   4.6565  133.915   4.6565 0.000000 0.000000 
1 1 1    4    0   28 o  104.319   5.0045  109.873   10.390  109.873   10.390  109.873   10.390  104.319   5.0045  104.319   5.0045 0.000000 0.000000 
1 1 1    4    0   32 o  169.516   3.2290  288.439   10.939  288.439   10.939  288.439   10.939  169.516   3.2290  169.516   3.2290 0.000000 0.000000 
1 1 1    4    0   34 o   43.057   6.3786   19.551   5.2654   19.551   5.2654   19.551   5.2654   43.057   6.3786   43.057   6.3786 0.000000 0.000000 
1 1 1    4    0   36 o   69.117   4.6171   48.837   6.3243   48.837   6.3243   48.837   6.3243   69.117   4.6171   69.117   4.6171 0.000000 0.000000 
1 1 1    4    0   38 o   27.299   11.219   10.921   6.0271   10.921   6.0271   10.921   6.0271   27.299   11.219   27.299   11.219 0.000000 0.000000 
1 1 1    4    0   42 o   12.291   8.3521  -1.7032   5.9395  -1.7032   5.9395  -1.7032   5.9395   12.291   8.3521   12.291   8.3521 0.000000 0.000000 
1 1 1    4    0   44 o   24.814   11.054   10.906   5.7744   10.906   5.7744   10.906   5.7744   24.814   11.054   24.814   11.054 0.000000 0.000000 
1 1 1    4    1    1 o  475.303   2.6805  2262.25   25.265  2239.51   38.205  2279.93   33.682  473.170   4.0371  477.436   3.5274 -4.265869 5.361024 
1 1 1    4    1    3 o  255.967   1.7197  655.579   8.3289  656.249   10.240  654.269   14.318  256.165   1.9987  255.769   2.7990 0.3954468 3.439302 
1 1 1    4    1    5 o  206.560   1.3092  426.263   5.3333  429.316   8.2750  424.094   6.9753  207.191   1.9970  205.929   1.6936 1.261520 2.618431 
1 1 1    4    1    7 o  330.743   3.5921  1094.32   23.761  1094.32   23.761  ?   ?   330.743   3.5921  ?   ?       ?      ? 
1 1 1    4    1    9 o  130.995   2.2951  171.641   6.0129  171.641   6.0129  ?   ?   130.995   2.2951  ?   ?       ?      ? 
1 1 1    4    1   11 o  199.711   1.9558  399.004   7.8119  400.212   11.096  397.817   11.000  200.010   2.7739  199.412   2.7580 0.5988770 3.911698 
1 1 1    4    1   13 o  648.725   4.8699  4215.04   63.167  4278.31   90.653  4155.34   88.066  653.446   6.9365  644.005   6.8374 9.441223 9.739871 
1 1 1    4    1   15 o  301.777   3.6601  911.107   22.088  895.020   30.988  927.724   31.493  299.070   5.1807  304.485   5.1716 -5.415375 7.320154 
1 1 1    4    1   17 o  289.627   2.5713  838.838   14.891  852.104   21.314  826.187   20.814  291.863   3.6514  287.391   3.6212 4.472168 5.142550 
1 1 1    4    1   19 o  493.392   4.7416  2418.73   43.696  2494.10   77.662  2383.82   52.855  498.820   7.7845  487.964   5.4159 10.85538 9.483205 
1 1 1    4    1   21 o   95.175   3.3876   90.642   6.4482   90.642   6.4482  ?   ?    95.175   3.3876  ?   ?       ?      ? 
1 1 1    4    1   23 o  156.288   2.9073  233.572   8.2194  220.150   9.6104  270.134   15.862  148.329   3.2395  164.247   4.8286 -15.91768 5.814627 
1 1 1    4    1   25 o   66.680   3.8488   44.049   4.8924   42.829   6.0242   46.413   8.3847   65.370   4.6078   67.989   6.1662 -2.619064 7.697631 
1 1 1    4    1   27 o  113.237   2.8943  128.549   6.3427  128.210   8.0114  129.118   10.383  113.086   3.5422  113.389   4.5783 -0.3035126 5.788599 
1 1 1    4    1   29 o  149.597   2.7819  218.492   7.5608  210.213   8.9027  239.915   14.320  144.787   3.0744  154.407   4.6372 -9.619919 5.563811 
1 1 1    4    1   31 f  120.362   3.2352  145.480   7.7880  145.480   7.7880  ?   ?   120.362   3.2352  ?   ?       ?      ? 
1 1 1    4    1   33 o   49.347   4.5769   24.562   4.2692   23.545   5.1990   26.666   7.4806   48.026   5.4126   50.667   7.3821 -2.640778 9.153791 
1 1 1    4    1   35 o  112.381   2.5019  127.616   5.6117  139.236   8.0568  116.667   7.8206  117.383   3.4318  107.379   3.6416 10.00430 5.003879 
1 1 1    4    1   37 o   32.956   6.2372   12.080   4.2041   13.348   6.0331   10.883   5.8616   34.608   8.7153   31.304   8.9250 3.304001 12.47444 
1 1 1    4    1   39 o   33.946   7.1797   12.946   4.9514   12.327   5.9147   14.395   9.0518   32.928   8.8069   34.964   11.341 -2.035168 14.35931 
1 1 1    4    1   41 o   31.785   7.6153   12.054   5.7499   11.668   8.7679   12.346   7.6163   31.451   11.125   32.120   10.402 -0.6694794 15.23051 
1 1 1    4    1   43 o   16.667   5.2942  -3.5250   4.0706 -10.6899   5.6984   3.9405   5.8167   12.438   6.1561   20.897   8.6149 -8.459475 10.58836 
1 1 1    4    2    0 o  203.185   1.9210  412.965   7.8049  412.965   7.8049  412.965   7.8049  203.185   1.9210  203.185   1.9210 0.000000 0.000000 
1 1 1    4    2    2 o  149.010   1.2214  218.220   3.5358  206.878   4.4449  237.761   5.8345  143.830   1.5452  154.190   1.8920 -10.36061 2.442804 
1 1 1    4    2    4 o   98.773   0.8756   97.831   1.7210  100.536   2.3389   94.636   2.5415  100.267   1.1664   97.280   1.3063 2.987022 1.751222 
1 1 1    4    2    6 o  182.737   1.2157  334.472   4.3979  337.695   5.8344  330.231   6.6927  183.759   1.5875  181.715   1.8415 2.044342 2.431349 
1 1 1    4    2    8 o  355.567   2.2519  1261.96   15.990  1314.75   23.413  1215.82   21.890  362.518   3.2292  348.616   3.1395 13.90219 4.503806 
1 1 1    4    2   10 f  516.435   3.9180  2670.81   40.458  2633.89   56.475  2709.74   57.989  512.775   5.5068  520.096   5.5748 -7.320190 7.836008 
1 1 1    4    2   12 o  425.483   3.3282  1812.04   28.320  1797.72   39.751  1826.80   40.356  423.778   4.6901  427.189   4.7234 -3.411469 6.656406 
1 1 1    4    2   14 o  188.364   2.3962  353.600   8.5380  350.867   10.471  359.022   14.748  187.292   2.7954  189.436   3.8927 -2.143173 4.792422 
1 1 1    4    2   16 o  423.435   3.3836  1792.00   28.630  1839.93   41.533  1748.60   39.521  428.822   4.8427  418.049   4.7268 10.77328 6.767160 
1 1 1    4    2   18 o  205.892   2.6602  422.043   10.336  418.000   12.640  430.201   17.957  204.424   3.0917  207.360   4.3299 -2.936035 5.320392 
1 1 1    4    2   20 o  165.158   3.0384  272.910   10.036  272.910   10.036  ?   ?   165.158   3.0384  ?   ?       ?      ? 
1 1 1    4    2   22 o  215.763   3.3599  465.802   14.499  465.802   14.499  ?   ?   215.763   3.3599  ?   ?       ?      ? 
1 1 1    4    2   24 o  115.770   2.6992  135.971   5.2780  137.557   6.0421  130.861   10.844  117.253   2.5765  114.288   4.7440 2.964134 5.398481 
1 1 1    4    2   26 o   43.429   5.1430   19.792   3.5433   20.103   4.0073   18.677   7.5862   44.760   4.4764   42.098   9.2609 2.662193 10.28603 
1 1 1    4    2   28 f  149.308   2.6320  223.357   6.6777  223.089   7.6406  224.225   13.741  149.246   2.5597  149.369   4.5997 -0.1228638 5.263969 
1 1 1    4    2   30 o   64.308   3.5517   40.666   3.9475   39.618   4.5280   43.985   8.0579   62.782   3.6062   65.834   6.1199 -3.052158 7.103368 
1 1 1    4    2   32 o   48.717   5.0049   25.167   4.2871   25.880   5.1351   23.526   7.7883   50.524   5.0818   46.910   8.6238 3.613422 10.00976 
1 1 1    4    2   34 o  139.998   2.9929  198.605   7.6970  198.961   9.2257  197.790   13.962  140.540   3.2822  139.456   5.0057 1.084244 5.985840 
1 1 1    4    2   36 o   16.140   5.4213  -6.9848   4.2774  -8.0729   5.1441  -4.5470   7.6997   13.112   6.3469   19.168   8.7909 -6.056700 10.84267 
1 1 1    4    2   38 o   66.876   4.7172   49.220   5.6837   53.220   6.8980   40.763   10.030   72.067   4.7858   61.684   8.1304 10.38316 9.434363 
1 1 1    4    2   40 o   18.251   5.5744  -1.6766   4.0735   4.2549   5.8167  -7.3853   5.7064   22.375   8.8294   14.127   6.8071 8.247981 11.14877 
1 1 1    4    2   42 o   34.830   7.0616   14.318   4.8801   18.219   8.7913   12.581   5.8670   37.358   11.022   32.303   8.8311 5.055035 14.12318 
1 1 1    4    2   44 o   19.414   5.6179   4.3076   3.5129   5.4806   4.8051   2.9608   5.1488   20.594   8.0527   18.234   7.8356 2.360207 11.23577 
1 1 1    4    3    1 o  197.767   1.1600  391.001   4.5871  385.011   6.4043  397.311   6.5733  196.212   1.6320  199.322   1.6489 -3.109406 2.319983 
1 1 1    4    3    3 o  220.028   1.2646  483.084   5.5567  465.491   7.6090  503.187   8.1338  215.746   1.7634  224.311   1.8131 -8.565063 2.529202 
1 1 1    4    3    5 o   68.457   0.8864   46.855   1.2022   46.940   1.8312   46.791   1.5937   68.511   1.3364   68.403   1.1649 0.1088486 1.772870 
1 1 1    4    3    7 f  481.958   3.6010  2322.48   34.687  2394.02   50.199  2257.12   47.985  489.049   5.1323  474.867   5.0525 14.18176 7.201975 
1 1 1    4    3    9 o  388.204   2.7453  1509.69   20.824  1515.01   26.761  1501.54   33.157  389.105   3.4387  387.303   4.2805 1.802490 5.490663 
1 1 1    4    3   11 o  181.718   2.6756  330.336   9.7242  330.336   9.7242  ?   ?   181.718   2.6756  ?   ?       ?      ? 
1 1 1    4    3   13 o  259.440   2.7802  673.193   13.729  672.578   16.979  674.354   23.333  259.291   3.2742  259.588   4.4943 -0.2975464 5.560488 
1 1 1    4    3   15 o  271.655   3.4134  738.503   18.542  730.023   26.390  746.771   26.057  270.113   4.8850  273.197   4.7689 -3.084564 6.826818 
1 1 1    4    3   17 o  138.367   2.3976  189.023   6.3301  183.503   7.7996  199.675   10.835  135.450   2.8791  141.283   3.8345 -5.832367 4.795104 
1 1 1    4    3   19 o   43.313   4.3859   21.002   2.9145   22.490   3.3191   15.990   6.0911   47.411   3.5004   39.214   8.0431 8.196507 8.771788 
1 1 1    4    3   21 o  451.919   5.1423  2045.21   46.478  2045.21   46.478  ?   ?   451.919   5.1423  ?   ?       ?      ? 
1 1 1    4    3   23 o  122.581   2.6139  150.591   5.3921  150.762   6.1463  150.021   11.235  122.761   2.5034  122.402   4.5895 0.3590164 5.227835 
1 1 1    4    3   25 o  248.176   2.8400  626.966   12.316  637.754   14.351  596.814   23.991  252.414   2.8427  243.939   4.9174 8.474838 5.679988 
1 1 1    4    3   27 o  142.763   2.7616  204.188   7.2530  203.781   8.6901  205.122   13.167  142.616   3.0467  142.910   4.6069 -0.2937469 5.523197 
1 1 1    4    3   29 o   45.454   5.3496   25.994   3.9868   32.436   4.8309   12.237   7.0596   56.806   4.2521   34.102   9.8180 22.70331 10.69923 
1 1 1    4    3   31 o  205.399   2.7396  423.188   11.254  423.188   11.254  ?   ?   205.399   2.7396  ?   ?       ?      ? 
1 1 1    4    3   33 o   36.133   6.1990   13.346   4.0478   12.228   4.7214   16.448   7.8636   33.757   7.2053   38.508   10.089 -4.751507 12.39797 
1 1 1    4    3   35 o   29.167   6.4906   5.1719   4.0839   1.2385   4.6646   18.085   8.4519   18.488   7.6752   39.846   10.469 -21.35731 12.98126 
1 1 1    4    3   37 o   57.170   5.1136   32.682   5.2849   30.602   6.1818   38.333   10.187   54.480   5.6734   59.860   8.5092 -5.379963 10.22717 
1 1 1    4    3   39 o   43.230   7.3316   21.135   6.1909   16.704   7.8983   28.196   9.9697   37.589   10.233   48.871   10.502 -11.28191 14.66316 
1 1 1    4    3   41 o   40.838   8.1780   19.143   6.4437   19.143   6.4437  ?   ?    40.838   8.1780  ?   ?       ?      ? 
1 1 1    4    3   43 o   27.883   6.4193   10.134   4.1098   11.018   5.8999   9.3005   5.7282   28.946   9.1332   26.820   9.0230 2.125504 12.83859 
1 1 1    4    4    0 f  427.034   3.6794  1824.25   31.419  1824.25   31.419  1824.25   31.419  427.034   3.6794  427.034   3.6794 0.000000 0.000000 
1 1 1    4    4    2 o  432.758   2.4643  1872.92   21.119  1870.59   27.968  1876.02   32.215  432.453   3.2336  433.063   3.7194 -0.6106567 4.928517 
1 1 1    4    4    4 o  314.964   1.8458  989.352   11.487  974.312   15.064  1010.25   17.757  312.116   2.4131  317.811   2.7936 -5.695770 3.691511 
1 1 1    4    4    6 o  263.931   3.0040  697.100   15.851  695.573   22.714  698.549   22.131  263.647   4.3076  264.215   4.1880 -0.5684204 6.007901 
1 1 1    4    4    8 o  353.615   2.7685  1249.72   19.549  1280.93   28.594  1222.33   26.787  357.749   3.9964  349.482   3.8324 8.267059 5.537037 
1 1 1    4    4   10 o  233.246   2.5144  549.361   11.319  564.147   14.350  525.012   18.414  237.460   3.0215  229.032   4.0199 8.427383 5.028847 
1 1 1    4    4   12 o  571.641   4.9641  3267.28   48.951  3260.55   56.389  3287.87   98.615  570.734   4.9400  572.549   8.6119 -1.815369 9.928176 
1 1 1    4    4   14 o  202.844   2.2832  404.298   7.7475  398.477   8.7756  424.865   16.496  199.607   2.1982  206.082   4.0024 -6.474564 4.566312 
1 1 1    4    4   16 o   94.297   2.2653   86.160   3.3738   84.481   3.7388   93.516   7.8282   91.909   2.0340   96.685   4.0483 -4.775940 4.530516 
1 1 1    4    4   18 o  354.355   3.5275  1271.63   23.713  1305.49   29.435  1209.00   40.028  361.209   4.0745  347.502   5.7594 13.70676 7.054928 
1 1 1    4    4   20 o  100.151   2.4498  100.339   4.9070  100.339   4.9070  ?   ?   100.151   2.4498  ?   ?       ?      ? 
1 1 1    4    4   22 o  360.093   3.7187  1306.19   25.573  1324.78   31.876  1272.63   42.839  363.789   4.3811  356.397   6.0101 7.391998 7.437408 
1 1 1    4    4   24 o  178.721   2.5802  322.250   7.9056  324.590   9.1008  315.054   15.958  180.110   2.5264  177.331   4.4996 2.779572 5.160341 
1 1 1    4    4   26 o  126.931   2.6612  164.080   5.7163  166.380   6.5539  156.768   11.686  128.911   2.5420  124.952   4.6761 3.958488 5.322402 
1 1 1    4    4   28 o  143.968   2.7205  208.528   7.1274  209.033   8.4815  207.314   13.149  144.396   2.9369  143.540   4.5802 0.8558807 5.440916 
1 1 1    4    4   30 o  153.836   2.6753  235.335   6.9482  233.021   7.9118  243.136   14.527  152.440   2.5951  155.233   4.6792 -2.792694 5.350615 
1 1 1    4    4   32 o  143.693   2.6377  207.343   7.5803  207.343   7.5803  ?   ?   143.693   2.6377  ?   ?       ?      ? 
1 1 1    4    4   34 o   78.402   3.5937   65.219   4.6311   67.368   5.2807   58.060   9.6375   81.759   3.2294   75.045   6.4211 6.713623 7.187492 
1 1 1    4    4   36 o   47.571   5.8795   24.054   4.9387   23.641   5.8499   25.079   9.2145   47.851   6.1127   47.290   10.045 0.5610008 11.75899 
1 1 1    4    4   38 o   65.489   5.2015   46.439   6.6120   49.999   8.6254   41.367   10.297   69.140   6.2376   61.838   8.3254 7.302670 10.40294 
1 1 1    4    4   40 o   21.672   6.6022   1.8275   4.9236   2.8232   5.8293  -0.6509   9.1969   21.051   8.6421   22.294   9.9836 -1.242582 13.20444 
1 1 1    4    4   42 o   21.188   8.4637   3.5645   5.4053   3.5645   5.4053  ?   ?    21.188   8.4637  ?   ?       ?      ? 
1 1 1    4    4   44 o   17.175   5.2847   1.9464   3.4343   3.3210   4.8071   0.5133   4.9083   18.309   7.7064   16.040   7.2336 2.268200 10.56946 
1 1 1    4    5    1 o  279.952   1.7943  783.750   10.044  789.496   14.367  778.257   14.048  280.955   2.5568  278.948   2.5179 2.006195 3.588510 
1 1 1    4    5    3 o  132.209   2.0962  174.815   5.5428  174.815   5.5428  ?   ?   132.209   2.0962  ?   ?       ?      ? 
1 1 1    4    5    5 o  352.777   2.4898  1239.91   16.995  1265.61   27.947  1224.83   21.409  355.644   3.9290  349.910   3.0592 5.733673 4.979539 
1 1 1    4    5    7 o  553.558   4.1357  3068.62   45.767  3110.31   65.882  3029.73   63.625  557.179   5.9121  549.936   5.7848 7.243225 8.271412 
1 1 1    4    5    9 o   91.745   1.9715   84.498   3.5447   85.707   4.5942   82.721   5.5722   92.562   2.4817   90.928   3.0641 1.634232 3.942997 
1 1 1    4    5   11 o  660.500   6.0238  4385.94   75.459  4407.81   93.109  4344.08  128.810  663.227   7.0194  657.772   9.7914 5.454773 12.04755 
1 1 1    4    5   13 o  606.326   5.2372  3686.19   55.088  3690.73   63.687  3672.73  109.782  607.289   5.2435  605.362   9.0674 1.927002 10.47441 
1 1 1    4    5   15 o  271.236   2.8613  733.630   14.415  729.676   17.389  742.317   25.775  270.091   3.2190  272.381   4.7315 -2.289551 5.722697 
1 1 1    4    5   17 o  296.213   3.0710  879.879   16.961  883.408   20.575  872.396   29.960  297.171   3.4618  295.256   5.0736 1.915710 6.142088 
1 1 1    4    5   19 o  527.284   4.6783  2783.58   49.336  2783.58   49.336  ?   ?   527.284   4.6783  ?   ?       ?      ? 
1 1 1    4    5   21 o  134.794   2.4271  187.676   5.6542  193.907   6.5799  170.085   11.055  139.231   2.3629  130.358   4.2402 8.873199 4.854192 
1 1 1    4    5   23 o  271.509   2.9345  730.234   13.611  723.047   15.576  753.446   27.991  268.807   2.8973  274.211   5.1040 -5.403442 5.868968 
1 1 1    4    5   25 o  183.951   2.7216  338.570   9.2564  337.583   11.132  340.782   16.665  183.600   3.0315  184.303   4.5210 -0.7030334 5.443288 
1 1 1    4    5   27 o  233.688   2.9411  542.226   12.755  532.654   15.333  563.731   22.983  230.527   3.3257  236.849   4.8518 -6.322205 5.882174 
1 1 1    4    5   29 o   89.702   2.9773   79.662   4.5089   78.563   5.1295   83.397   9.4567   88.507   2.8978   90.897   5.2019 -2.389511 5.954588 
1 1 1    4    5   31 o   62.002   3.8247   41.360   3.8970   43.438   4.4643   34.709   7.9885   65.729   3.3960   58.274   6.8542 7.454990 7.649369 
1 1 1    4    5   33 o  150.043   2.8204  226.878   7.0758  226.415   8.0418  228.467   14.890  150.124   2.6784  149.963   4.9644 0.1605835 5.640856 
1 1 1    4    5   35 f   42.129   6.4104   17.561   4.1728   16.568   4.5698   22.542   10.236   40.127   5.6941   44.130   11.487 -4.002651 12.82088 
1 1 1    4    5   37 o   48.538   5.9122   22.649   4.4869   20.856   4.9620   30.687   10.508   45.025   5.5103   52.051   10.462 -7.026684 11.82437 
1 1 1    4    5   39 o   53.863   5.7251   27.295   5.4950   22.184   6.2749   44.108   11.381   45.379   6.9139   62.347   9.1273 -16.96841 11.45028 
1 1 1    4    5   41 o   20.946   6.3632   1.7692   4.9928   5.2027   5.7035  -9.4913   10.329   22.793   8.8017   19.099   9.1918 3.694078 12.72634 
1 1 1    4    5   43 o   25.907   6.9217   8.6221   4.7412   8.8748   5.6461   8.0176   8.7316   26.217   8.9581   25.598   10.554 0.6195927 13.84338 
1 1 1    4    6    0 o  169.509   3.0432  287.660   10.310  287.660   10.310  287.660   10.310  169.509   3.0432  169.509   3.0432 0.000000 0.000000 
1 1 1    4    6    2 o  394.693   3.6300  1571.35   27.343  1519.13   45.780  1600.32   34.093  389.492   5.8768  399.895   4.2627 -10.40341 7.260003 
1 1 1    4    6    4 o  212.253   1.8005  450.663   7.6429  447.307   10.815  454.011   10.802  211.464   2.5572  213.043   2.5352 -1.579132 3.600936 
1 1 1    4    6    6 o  372.212   3.4980  1382.92   24.423  1399.95   42.864  1374.73   29.718  373.817   5.7332  370.608   4.0094 3.208374 6.996094 
1 1 1    4    6    8 o  323.647   3.1578  1035.58   18.919  1082.80   34.302  1014.94   22.681  328.820   5.2159  318.474   3.5609 10.34637 6.315525 
1 1 1    4    6   10 o  256.902   3.0745  660.524   15.796  652.703   22.322  668.369   22.356  255.377   4.3704  258.426   4.3254 -3.048752 6.148941 
1 1 1    4    6   12 o   90.677   1.8684   84.037   2.6005   85.075   2.8799   79.452   6.0513   92.233   1.5612   89.121   3.3950 3.111870 3.736776 
1 1 1    4    6   14 o  273.578   3.1340  750.048   17.079  763.868   23.264  733.889   25.155  276.322   4.2095  270.833   4.6440 5.489227 6.267926 
1 1 1    4    6   16 o  371.796   3.6077  1388.51   25.200  1398.80   30.814  1367.71   43.792  373.927   4.1203  369.666   5.9232 4.261292 7.215353 
1 1 1    4    6   18 o  222.277   2.4565  494.212   10.920  494.212   10.920  ?   ?   222.277   2.4565  ?   ?       ?      ? 
1 1 1    4    6   20 o  220.105   2.5470  484.627   11.212  484.627   11.212  ?   ?   220.105   2.5470  ?   ?       ?      ? 
1 1 1    4    6   22 o  180.851   2.4639  326.800   7.6503  326.298   8.7930  328.365   15.519  180.602   2.4343  181.100   4.2846 -0.4978638 4.927844 
1 1 1    4    6   24 o  157.070   2.5507  244.186   6.7896  241.658   7.7412  252.615   14.135  155.395   2.4908  158.746   4.4520 -3.351822 5.101448 
1 1 1    4    6   26 o  117.257   2.7970  140.135   5.3663  141.814   6.0670  134.098   11.503  119.006   2.5490  115.507   4.9794 3.499496 5.593936 
1 1 1    4    6   28 o  133.312   2.6020  182.650   5.9810  187.014   6.9359  169.996   11.811  136.627   2.5383  129.998   4.5429 6.628662 5.203915 
1 1 1    4    6   30 o  187.690   2.6543  360.974   8.7731  368.809   10.281  339.988   16.827  191.767   2.6806  183.614   4.5821 8.153259 5.308598 
1 1 1    4    6   32 o  132.632   3.2682  177.246   8.6694  177.246   8.6694  ?   ?   132.632   3.2682  ?   ?       ?      ? 
1 1 1    4    6   34 o  136.270   3.1529  187.556   8.1902  184.384   10.116  193.593   13.954  134.955   3.7478  137.586   5.0712 -2.631577 6.305781 
1 1 1    4    6   36 o   49.692   5.2070   22.528   4.3812   19.843   4.9034   33.154   9.7561   43.877   5.5877   55.508   8.7881 -11.63122 10.41407 
1 1 1    4    6   38 o   28.004   7.2054   5.4697   4.9340   2.0167   5.7829   14.710   9.4600   20.646   8.5568   35.363   11.595 -14.71706 14.41088 
1 1 1    4    6   40 o   22.638   6.7719   2.5883   4.9912   2.8692   5.9859   1.9474   9.0417   21.396   8.7661   23.880   10.324 -2.484016 13.54378 
1 1 1    4    6   42 f   30.860   9.0433   12.228   5.9379   12.228   5.9379  ?   ?    30.860   9.0433  ?   ?       ?      ? 
1 1 1    4    6   44 o   18.055   5.7279  -0.6315   3.9003  -3.0260   4.6171   5.3343   7.2878   13.801   6.4842   22.309   9.4441 -8.507788 11.45584 
1 1 1    4    7    1 o  401.681   3.0385  1614.84   24.408  1601.16   34.252  1628.95   34.791  399.954   4.2819  403.408   4.3121 -3.453796 6.076977 
1 1 1    4    7    3 o  170.161   1.5874  289.353   5.3995  280.471   7.4965  298.928   7.7837  167.450   2.2384  172.871   2.2513 -5.421555 3.174729 
1 1 1    4    7    5 o  319.972   2.5127  1024.29   16.078  1008.65   22.513  1040.57   22.969  317.480   3.5456  322.463   3.5614 -4.983215 5.025396 
1 1 1    4    7    7 f  532.757   4.6223  2814.60   41.828  2901.15   86.705  2788.35   47.752  537.738   8.0620  527.775   4.5239 9.963135 9.244559 
1 1 1    4    7    9 f  345.043   3.2729  1202.78   21.285  1157.69   36.530  1225.96   26.191  340.048   5.3713  350.038   3.7412 -9.989532 6.545728 
1 1 1    4    7   11 o  352.034   3.3879  1241.84   22.188  1235.27   39.386  1244.89   26.854  351.310   5.6056  352.759   3.8063 -1.449432 6.775723 
1 1 1    4    7   13 o  792.807   7.0998  6320.94  106.889  6236.12  181.812  6365.75  132.137  788.421   11.530  797.193   8.2876 -8.771606 14.19962 
1 1 1    4    7   15 f  439.118   4.1410  1928.26   34.011  1925.46   41.321  1934.14   59.890  438.687   4.7097  439.549   6.8126 -0.8623047 8.282084 
1 1 1    4    7   17 o   62.137   2.6962   38.622   3.3506   38.622   3.3506  ?   ?    62.137   2.6962  ?   ?       ?      ? 
1 1 1    4    7   19 o  593.688   6.3110  3532.44   74.936  3532.44   74.936  ?   ?   593.688   6.3110  ?   ?       ?      ? 
1 1 1    4    7   21 o  319.903   3.3099  1032.53   19.921  1048.34   24.442  1001.26   34.380  323.647   3.7761  316.158   5.4371 7.489624 6.619736 
1 1 1    4    7   23 o  202.057   2.5708  410.688   8.9957  412.584   10.399  405.050   17.929  203.055   2.5608  201.058   4.4586 1.996902 5.141634 
1 1 1    4    7   25 o  258.826   2.8486  680.776   12.996  690.897   15.207  653.362   25.027  262.636   2.8951  255.015   4.9069 7.620819 5.697279 
1 1 1    4    7   27 o   56.765   3.9626   31.507   4.1918   29.840   5.0203   35.346   7.6173   54.451   4.6099   59.080   6.4466 -4.629723 7.925275 
1 1 1    4    7   29 o   48.613   4.3216   24.003   3.5832   24.012   4.1115   23.975   7.3070   48.824   4.2105   48.402   7.5482 0.4225082 8.643145 
1 1 1    4    7   31 o   76.135   3.4015   60.666   4.4067   62.542   5.0923   55.071   8.7934   78.839   3.2295   73.430   5.9876 5.408768 6.803038 
1 1 1    4    7   33 o   54.872   4.7608   32.253   4.3452   33.301   4.9819   28.920   8.8834   57.315   4.3460   52.428   8.4719 4.887100 9.521633 
1 1 1    4    7   35 o   89.696   3.8818   79.169   6.6661   71.696   8.1589   94.172   11.561   83.830   4.8663   95.561   6.0491 -11.73097 7.763521 
1 1 1    4    7   37 o   55.366   5.0776   30.138   4.7486   28.273   5.3607   36.931   10.233   52.414   5.1138   58.318   8.7736 -5.904305 10.15518 
1 1 1    4    7   39 o   24.012   6.5379   5.6526   4.3208   7.2442   4.8837  -0.0833   9.2708   25.410   8.3314   22.613   10.078 2.797066 13.07570 
1 1 1    4    7   41 o   41.059   6.4366   19.087   4.2096   18.447   4.6537   21.968   9.8751   41.593   5.5942   40.525   11.594 1.068016 12.87311 
1 1 1    4    7   43 o   17.040   5.6178  -0.5789   4.3671  -0.7154   5.2402  -0.2686   7.9018   15.699   7.2219   18.381   8.6071 -2.681727 11.23557 
1 1 1    4    8    0 o  195.671   2.4695  383.121   9.6609  383.121   9.6609  383.121   9.6609  195.671   2.4695  195.671   2.4695 0.000000 0.000000 
1 1 1    4    8    2 o  386.264   2.9531  1493.23   22.811  1479.08   31.992  1507.87   32.536  384.404   4.1612  388.124   4.1914 -3.719818 5.906235 
1 1 1    4    8    4 o  196.866   1.7777  387.712   6.9990  384.821   9.9264  390.570   9.8700  196.136   2.5305  197.596   2.4975 -1.460403 3.555412 
1 1 1    4    8    6 o  179.923   2.0822  324.988   7.1313  320.122   12.067  327.600   8.8403  178.873   3.3729  180.973   2.4424 -2.099823 4.164403 
1 1 1    4    8    8 o  253.958   2.4452  644.446   10.545  646.737   21.731  643.741   12.059  254.223   4.2741  253.693   2.3767 0.5294647 4.890466 
1 1 1    4    8   10 o  134.496   1.9077  183.424   4.3519  176.212   8.8846  185.700   4.9917  132.725   3.3470  136.266   1.8316 -3.540573 3.815393 
1 1 1    4    8   12 o  149.398   2.4526  223.230   7.3283  223.230   7.3283  ?   ?   149.398   2.4526  ?   ?       ?      ? 
1 1 1    4    8   14 o  818.681   6.0151  6712.92   98.480  6767.77  140.427  6659.84  138.146  821.966   8.5422  815.396   8.4711 6.569275 12.03028 
1 1 1    4    8   16 o  194.697   2.3054  376.073   8.8864  358.351   11.651  400.720   13.740  189.263   3.0780  200.130   3.4329 -10.86650 4.610721 
1 1 1    4    8   18 o  174.174   2.4873  303.475   8.6643  303.475   8.6643  ?   ?   174.174   2.4873  ?   ?       ?      ? 
1 1 1    4    8   20 o  332.935   3.3773  1109.26   20.959  1108.26   25.390  1111.39   37.134  332.775   3.8149  333.096   5.5741 -0.3212891 6.754554 
1 1 1    4    8   22 f  132.978   2.5077  173.450   5.8901  169.551   6.8363  184.683   11.604  130.171   2.6259  135.785   4.2730 -5.614319 5.015329 
1 1 1    4    8   24 o   44.546   6.3776   20.737   5.4587   21.796   8.1926   19.892   7.3202   45.529   9.3186   43.563   8.7097 1.965767 12.75523 
1 1 1    4    8   26 o   75.621   3.1108   52.079   3.9102   48.286   4.3665   67.436   8.7856   69.405   3.1456   81.836   5.3678 -12.43053 6.221627 
1 1 1    4    8   28 o   45.169   4.3787   19.245   3.4511   17.867   3.9421   23.768   7.1407   42.091   4.6828   48.246   7.4003 -6.154667 8.757483 
1 1 1    4    8   30 o   64.436   3.5932   41.595   4.0544   41.109   4.6983   43.011   8.0237   63.902   3.6762   64.970   6.1749 -1.067764 7.186410 
1 1 1    4    8   32 o   55.306   4.3270   30.958   4.7862   30.958   4.7862  ?   ?    55.306   4.3270  ?   ?       ?      ? 
1 1 1    4    8   34 o   39.346   6.2971   15.969   4.2383   14.940   4.8244   19.447   8.8720   37.402   6.6910   41.290   10.670 -3.887886 12.59417 
1 1 1    4    8   36 o   46.709   6.7213   24.038   5.7932   23.984   7.0336   24.152   10.216   47.763   7.3631   45.654   11.247 2.108967 13.44254 
1 1 1    4    8   38 o   54.670   5.7905   33.433   5.6973   33.720   6.9323   32.834   10.000   56.423   6.1431   52.916   9.8173 3.506737 11.58094 
1 1 1    4    8   40 o   80.109   3.9906   65.091   5.3276   62.331   6.0085   75.241   11.522   77.707   3.8661   82.510   6.9822 -4.803627 7.981143 
1 1 1    4    8   42 o   16.094   5.4288  -3.3049   4.1045  -1.5614   4.5162 -11.5806   9.8394   14.849   6.7777   17.340   8.4824 -2.490547 10.85759 
1 1 1    4    9    1 o  235.457   2.8238   0.0000   0.0000  ?   ?   554.609   13.298  ?   ?   235.457   2.8238      ?      ? 
1 1 1    4    9    3 o  171.651   1.6804  294.420   5.7644  301.919   8.3511  287.596   7.9668  173.736   2.4034  169.566   2.3492 4.170135 3.360779 
1 1 1    4    9    5 o  207.815   2.2667  429.827   8.8556  438.535   15.506  425.611   10.788  209.355   3.7033  206.275   2.6150 3.079483 4.533452 
1 1 1    4    9    7 o  234.558   2.3025  553.856   9.3291  543.424   18.643  557.341   10.775  233.055   3.9997  236.061   2.2823 -3.006439 4.605049 
1 1 1    4    9    9 o  484.270   4.4574  2355.97   40.650  2322.01   70.323  2373.02   49.816  481.560   7.3015  486.981   5.1148 -5.421417 8.914815 
1 1 1    4    9   11 f  370.580   3.9729   0.0000   0.0000  ?   ?   1373.82   29.445  ?   ?   370.580   3.9729      ?      ? 
1 1 1    4    9   13 o  522.651   3.9027  2730.45   40.754  2801.52   59.237  2666.58   56.157  529.095   5.5979  516.206   5.4394 12.88892 7.805402 
1 1 1    4    9   15 o  374.488   3.9655  1402.77   29.666  1374.91   40.816  1433.98   43.193  370.558   5.5074  378.417   5.7070 -7.858887 7.931022 
1 1 1    4    9   17 o  297.300   2.4154  883.736   14.353  865.407   19.864  903.759   20.761  294.080   3.3773  300.521   3.4542 -6.441162 4.830885 
1 1 1    4    9   19 o  222.311   2.8503  494.433   12.673  494.433   12.673  ?   ?   222.311   2.8503  ?   ?       ?      ? 
1 1 1    4    9   21 o  451.885   3.4972  2045.95   31.602  2027.12   44.249  2065.54   45.150  449.769   4.9191  454.001   4.9724 -4.231964 6.994431 
1 1 1    4    9   23 o   87.923   2.8850   75.175   4.3149   73.162   4.9096   82.007   9.0450   85.476   2.8719   90.370   5.0044 -4.893539 5.769938 
1 1 1    4    9   25 o  128.858   2.5633  166.056   6.0163  165.434   7.1522  167.562   11.126  128.518   2.7826  129.197   4.3058 -0.6795502 5.126654 
1 1 1    4    9   27 o   79.030   3.2162   63.491   4.8986   65.320   6.2041   60.462   7.9828   80.630   3.8473   77.429   5.1549 3.200546 6.432308 
1 1 1    4    9   29 o   39.196   5.5754   18.011   3.8444   20.625   4.5699   11.682   7.1103   45.168   5.0588   33.224   9.9372 11.94338 11.15080 
1 1 1    4    9   31 o   83.192   3.3111   71.645   4.6760   72.969   5.3796   67.552   9.4576   85.131   3.1596   81.252   5.8199 3.879097 6.622228 
1 1 1    4    9   33 o   31.103   6.8631   9.2085   4.1194   7.8574   4.6704   13.942   8.7420   26.996   8.0495   35.210   11.118 -8.213526 13.72628 
1 1 1    4    9   35 o   50.606   5.4273   27.105   4.6935   26.751   5.4726   28.089   9.1266   51.004   5.3648   50.207   9.4361 0.7971535 10.85454 
1 1 1    4    9   37 o   54.003   5.1149   29.944   4.8257   28.780   5.5653   33.471   9.6873   52.739   5.2762   55.267   8.7641 -2.527584 10.22977 
1 1 1    4    9   39 o  104.533   3.5598  120.378   6.2913  127.588   7.3268  100.140   12.275  112.013   3.2705   97.053   6.3239 14.96019 7.119523 
1 1 1    4    9   41 o   35.513   6.7039   14.453   4.1332   12.880   4.6228   20.720   9.2277   33.027   7.1983   37.998   11.312 -4.970692 13.40773 
1 1 1    4    9   43 o   27.247   8.4813   9.9918   5.1106   9.9918   5.1106  ?   ?    27.247   8.4813  ?   ?       ?      ? 
1 1 1    4   10    0 o  523.655   5.5540  2744.64   58.153  2744.64   58.153  2744.64   58.153  523.655   5.5540  523.655   5.5540 0.000000 0.000000 
1 1 1    4   10    2 o  532.044   3.9887  2833.92   42.443  2833.84   60.057  2834.01   59.991  532.036   5.6441  532.053   5.6377 -0.1666260E-01 7.977429 
1 1 1    4   10    4 o  330.342   3.6744  1091.85   24.270  1106.62   34.785  1077.85   33.879  332.516   5.2306  328.169   5.1618 4.346863 7.348700 
1 1 1    4   10    6 o  698.550   7.2993  4889.95  101.923  4986.50  147.089  4800.77  141.364  705.159   10.429  691.942   10.215 13.21777 14.59864 
1 1 1    4   10    8 o  149.831   1.8132   0.0000   0.0000  ?   ?   224.510   5.4334  ?   ?   149.831   1.8132      ?      ? 
1 1 1    4   10   10 o  113.425   2.0000  127.343   3.6914  130.975   8.1249  126.398   4.1437  114.427   3.5502  112.422   1.8429 2.005089 4.000081 
1 1 1    4   10   12 o  301.107   2.3849  901.065   14.279  959.210   21.624  856.106   19.014  309.662   3.4915  292.553   3.2497 17.10941 4.769826 
1 1 1    4   10   14 o  375.024   3.9770  1408.17   29.823  1397.13   41.697  1419.72   42.672  373.524   5.5816  376.524   5.6666 -2.999664 7.953903 
1 1 1    4   10   16 o  148.335   1.6183  219.745   4.7910  214.924   6.5380  225.337   7.0408  146.582   2.2302  150.088   2.3456 -3.506683 3.236546 
1 1 1    4   10   18 o  226.362   2.4128  510.300   10.321  505.442   12.638  520.025   17.881  224.774   2.8113  227.949   3.9221 -3.175095 4.825577 
1 1 1    4   10   20 o  274.792   2.3464  755.360   12.888  743.526   17.878  768.164   18.597  272.555   3.2797  277.029   3.3565 -4.473297 4.692812 
1 1 1    4   10   22 f  254.577   2.2597  649.022   11.504  657.252   16.399  641.047   16.143  256.165   3.2008  252.989   3.1905 3.176468 4.519386 
1 1 1    4   10   24 o  128.799   2.8060  169.884   6.1455  159.824   12.424  173.143   7.0713  126.110   4.9258  131.487   2.6890 -5.376854 5.611929 
1 1 1    4   10   26 o   85.219   3.1679   70.799   5.1394   66.161   6.2725   80.274   8.9650   81.165   3.8640   89.272   5.0212 -8.107010 6.335828 
1 1 1    4   10   28 o   79.355   3.1418   61.793   4.3550   60.096   5.0201   66.953   8.7550   77.358   3.2448   81.351   5.3810 -3.993507 6.283566 
1 1 1    4   10   30 o  134.712   2.7075  182.093   6.7532  180.059   8.1179  186.663   12.169  133.754   3.0347  135.669   4.4849 -1.915070 5.415072 
1 1 1    4   10   32 o   44.026   5.3366   19.845   4.6991   19.845   4.6991  ?   ?    44.026   5.3366  ?   ?       ?      ? 
1 1 1    4   10   34 o   98.181   3.4694  104.092   6.1623  113.739   7.5109   84.226   10.779  106.043   3.5414   90.318   5.9670 15.72510 6.938826 
1 1 1    4   10   36 o   22.917   6.7470   1.2409   4.4408  -0.6010   5.0715   7.2955   9.1950   17.347   7.6158   28.487   11.139 -11.13955 13.49398 
1 1 1    4   10   38 o   61.198   5.1081   40.595   5.7784   40.180   6.9696   41.508   10.335   61.694   5.6485   60.703   8.5126 0.9910889 10.21613 
1 1 1    4   10   40 o   34.950   6.9814   10.611   4.3072   7.2654   4.7648   25.563   10.073   25.308   8.2293   44.592   11.280 -19.28473 13.96287 
1 1 1    4   10   42 o   24.876   8.8482   9.3714   5.5529   9.3714   5.5529  ?   ?    24.876   8.8482  ?   ?       ?      ? 
1 1 1    4   11    1 o  465.641   4.3541  2179.99   38.475  2139.34   65.454  2201.46   47.559  462.237   7.0802  469.044   5.0698 -6.807251 8.708141 
1 1 1    4   11    3 o  148.212   2.2417  226.034   6.1291  202.935   10.746  237.172   7.4619  142.431   3.7723  153.993   2.4228 -11.56224 4.483328 
1 1 1    4   11    7 o  247.975   2.6268  612.199   12.313  624.046   21.319  606.269   15.084  249.754   4.2679  246.197   3.0633 3.556534 5.253510 
1 1 1    4   11    9 o  409.818   3.8498  1680.00   29.530  1682.45   51.911  1678.82   35.906  409.990   6.3308  409.645   4.3826 0.3451843 7.699697 
1 1 1    4   11   11 o  201.404   2.3497  409.728   8.5442  396.548   15.874  415.104   10.138  199.086   3.9867  203.721   2.4882 -4.635620 4.699442 
1 1 1    4   11   13 o  126.466   1.7458  163.202   4.2952  144.110   6.6767  176.682   5.6102  120.023   2.7814  132.908   2.1106 -12.88414 3.491517 
1 1 1    4   11   15 o  363.788   2.8360  1324.07   20.625  1341.79   29.695  1307.56   28.668  366.135   4.0552  361.442   3.9658 4.693237 5.672091 
1 1 1    4   11   17 o  594.094   6.2766  3536.80   74.578  3536.80   74.578  ?   ?   594.094   6.2766  ?   ?       ?      ? 
1 1 1    4   11   19 o  220.344   2.0123  485.764   8.8642  483.358   12.343  488.326   12.738  219.783   2.8080  220.905   2.8832 -1.122696 4.024624 
1 1 1    4   11   21 o  192.344   1.9265  370.123   7.3975  366.379   10.136  374.390   10.821  191.310   2.6491  193.378   2.7979 -2.068405 3.853029 
1 1 1    4   11   23 o  151.623   1.8527  230.242   5.6140  230.903   7.7979  229.531   8.0890  151.853   2.5676  151.393   2.6715 0.4601898 3.705339 
1 1 1    4   11   25 o   52.448   4.4743   26.269   3.7507   30.487   8.6798   25.301   4.1590   54.720   7.9310   50.176   4.1444 4.544823 8.948606 
1 1 1    4   11   27 o   27.875   4.7602   8.1743   2.6996   5.1713   3.7482   11.411   3.8916   22.729   7.2907   33.022   6.1222 -10.29313 9.520310 
1 1 1    4   11   29 o  177.075   2.7068  319.490   8.9220  324.935   10.851  308.124   15.676  179.737   3.0185  174.413   4.4941 5.324310 5.413682 
1 1 1    4   11   31 o   38.683   6.2464   15.396   4.8326   15.396   4.8326  ?   ?    38.683   6.2464  ?   ?       ?      ? 
1 1 1    4   11   33 o   42.309   6.1835   22.116   4.5294   25.166   5.2844   13.672   8.7933   49.570   5.3303   35.048   11.159 14.52114 12.36702 
1 1 1    4   11   35 o   46.962   5.9449   25.041   4.9190   26.605   5.9156   21.537   8.8552   50.675   5.8368   43.249   10.359 7.426598 11.88979 
1 1 1    4   11   37 o   38.782   7.0122   16.950   5.4295   12.002   6.8177   25.529   8.9773   31.611   9.7872   45.953   10.045 -14.34195 14.02442 
1 1 1    4   11   39 f   20.825   6.4197   1.7193   4.4320   1.0864   5.1184   3.6156   8.8598   18.088   7.7934   23.561   10.204 -5.472567 12.83943 
1 1 1    4   11   41 o   18.214   8.1218   0.4957   6.0292   0.4957   6.0292  ?   ?    18.214   8.1218  ?   ?       ?      ? 
1 1 1    4   12    0 o  526.380   5.6196  2772.77   59.146  2772.77   59.146  2772.77   59.146  526.380   5.6196  526.380   5.6196 0.000000 0.000000 
1 1 1    4   12    2 o  294.647   2.4478  868.433   14.424  865.989   20.436  870.859   20.362  294.234   3.4728  295.060   3.4505 -0.8266296 4.895556 
1 1 1    4   12    4 o  130.706   2.0653  173.673   5.2472  157.923   8.2580  184.338   6.7954  125.651   3.2861  135.761   2.5027 -10.10991 4.130612 
1 1 1    4   12    6 o  256.238   2.6726  665.834   13.280  617.678   21.165  697.104   17.055  248.480   4.2588  263.996   3.2301 -15.51593 5.345222 
1 1 1    4   12    8 f   43.895   3.1355   19.948   2.3366   18.008   4.6852   20.591   2.6957   42.419   5.5226   45.372   2.9707 -2.953106 6.270916 
1 1 1    4   12   10 o  204.361   2.7628  417.344   11.272  426.575   16.510  409.284   15.428  206.472   3.9982  202.250   3.8140 4.222229 5.525638 
1 1 1    4   12   12 o  156.765   3.5245   0.0000   0.0000  ?   ?   245.918   11.050  ?   ?   156.765   3.5245      ?      ? 
1 1 1    4   12   14 o  218.189   2.8461  476.269   12.420  476.269   12.420  ?   ?   218.189   2.8461  ?   ?       ?      ? 
1 1 1    4   12   16 o  123.194   2.1611  155.837   4.8821  162.402   5.9040  141.641   8.6819  127.418   2.3168  118.970   3.6488 8.448509 4.322135 
1 1 1    4   12   18 o  129.314   1.6997  167.308   4.3863  167.391   6.0093  167.214   6.4171  129.350   2.3229  129.278   2.4819 0.7234192E-01 3.399367 
1 1 1    4   12   20 o  229.545   2.0851  527.242   9.5646  519.302   13.218  535.968   13.857  227.737   2.9021  231.353   2.9948 -3.615982 4.170255 
1 1 1    4   12   22 o   79.467   2.0168   63.621   3.1402   65.178   4.0801   61.359   4.9183   80.680   2.5285   78.253   3.1426 2.427071 4.033509 
1 1 1    4   12   24 o   99.641   2.9573   98.660   4.8881  101.841   10.476   97.775   5.5266  100.514   5.2111   98.767   2.7978 1.747101 5.914680 
1 1 1    4   12   26 o   62.608   2.6696   39.229   3.3227   33.587   4.5417   45.727   4.8741   57.773   3.9306   67.443   3.6135 -9.669998 5.339203 
1 1 1    4   12   28 o   41.740   3.5740   17.873   2.9472   19.368   3.9865   16.070   4.3768   43.744   4.5566   39.736   5.5074 4.008583 7.148023 
1 1 1    4   12   30 o   31.976   6.1307   11.402   3.7768   12.147   4.3972   9.3070   7.3750   33.783   6.7468   30.170   10.238 3.612875 12.26131 
1 1 1    4   12   32 o   26.955   6.1689   7.8969   4.2527   11.393   5.0071  -1.1545   8.0564   32.290   7.8243   21.621   9.5395 10.66914 12.33782 
1 1 1    4   12   34 o   43.678   6.2832   20.299   4.9502   19.470   5.8648   22.352   9.2314   43.180   6.7910   44.177   10.573 -0.9962540 12.56647 
1 1 1    4   12   36 o   70.212   4.3917   48.027   5.5909   42.792   6.5039   62.845   10.942   64.145   5.0696   76.279   7.1726 -12.13419 8.783355 
1 1 1    4   12   38 f   36.726   6.6022   11.283   5.1190   3.4008   5.9902   32.622   9.8564   21.559   8.7904   51.894   9.8531 -30.33540 13.20435 
1 1 1    4   12   40 o   16.456   7.2802   0.1338   4.7353   0.1338   4.7353  ?   ?    16.456   7.2802  ?   ?       ?      ? 
1 1 1    4   13    1 o  256.003   2.2763  655.426   11.654  644.856   16.368  666.291   16.596  253.910   3.2232  258.095   3.2150 -4.185669 4.552515 
1 1 1    4   13    3 o  242.178   2.6346  588.115   12.166  581.996   20.536  591.423   15.101  241.193   4.2572  243.164   3.1050 -1.970459 5.269219 
1 1 1    4   13    5 o  153.686   2.2208  238.112   6.5744  229.240   10.767  243.386   8.3016  151.380   3.5564  155.993   2.6609 -4.612991 4.441642 
1 1 1    4   13    7 o  197.114   2.3632  389.452   8.9729  385.905   14.807  391.511   11.280  196.392   3.7698  197.836   2.8508 -1.443939 4.726366 
1 1 1    4   13    9 f  132.141   2.0802  179.113   4.7751  165.724   9.3171  183.883   5.5610  128.693   3.6199  135.590   2.0507 -6.896500 4.160401 
1 1 1    4   13   11 o  384.098   5.7959   0.0000   0.0000  ?   ?   1478.24   44.524  ?   ?   384.098   5.7959      ?      ? 
1 1 1    4   13   13 o  160.023   2.5073  254.186   7.6718  263.159   13.013  249.404   9.4981  162.156   4.0124  157.889   3.0078 4.266525 5.014611 
1 1 1    4   13   15 o  225.960   2.0264  510.977   9.1552  501.399   13.020  520.346   12.876  223.864   2.9079  228.057   2.8231 -4.193741 4.052863 
1 1 1    4   13   17 o  294.170   2.4332  865.940   14.309  877.139   20.596  855.490   19.895  296.004   3.4790  292.335   3.4027 3.668854 4.866428 
1 1 1    4   13   19 o  171.799   1.8310  295.403   6.2886  293.402   8.7551  297.534   9.0385  171.201   2.5570  172.398   2.6214 -1.196732 3.661964 
1 1 1    4   13   21 f   98.428   1.8609   96.330   3.6091   93.201   4.6818  100.913   5.6657   96.482   2.4263  100.374   2.8223 -3.891418 3.721864 
1 1 1    4   13   23 o   56.803   3.9791   28.985   3.7234   39.185   8.5379   26.589   4.1376   62.165   6.8671   51.442   4.0217 10.72297 7.958114 
1 1 1    4   13   25 o  151.665   2.0451  230.847   6.1560  230.507   9.2948  231.113   8.2164  151.533   3.0669  151.797   2.7064 -0.2634125 4.090294 
1 1 1    4   13   27 o   77.994   2.2313   61.264   3.4451   61.859   4.5705   60.481   5.2426   78.465   2.9124   77.523   3.3813 0.9423676 4.462675 
1 1 1    4   13   29 o   54.463   3.0053   30.117   3.2451   30.869   4.3455   29.168   4.8791   55.281   3.9304   53.646   4.5476 1.635273 6.010682 
1 1 1    4   13   31 o   74.953   2.7979   57.119   4.1710   58.608   5.6550   55.341   6.1768   76.088   3.7161   73.817   4.1838 2.271477 5.595881 
1 1 1    4   13   33 o   59.153   4.5519   35.840   4.7985   35.220   5.6170   37.517   9.2315   58.716   4.7832   59.589   7.7459 -0.8729515 9.103749 
1 1 1    4   13   35 o   31.282   7.0867   10.281   4.5711   9.0238   5.3275   13.791   8.8997   28.372   8.6252   34.193   11.247 -5.821348 14.17339 
1 1 1    4   13   37 f   19.467   6.3841  -5.6460   6.0764 -10.4487   8.6380  -0.9415   8.5493   17.361   8.3678   21.572   9.6440 -4.211288 12.76818 
1 1 1    4   13   39 o   30.994   8.1205   11.856   5.0941   11.856   5.0941  ?   ?    30.994   8.1205  ?   ?       ?      ? 
1 1 1    4   13   41 o   16.781   5.3385  -0.3073   3.9859   3.0429   4.5248 -11.9127   8.4216   18.369   7.5884   15.192   7.5109 3.177063 10.67693 
1 1 1    4   14    0 o  160.141   3.7277  256.935   11.925  256.935   11.925  256.935   11.925  160.141   3.7277  160.141   3.7277 0.000000 0.000000 
1 1 1    4   14    2 o  172.401   2.4294  293.463   7.9154  285.800   9.6571  309.151   13.817  169.029   2.8566  175.773   3.9304 -6.744232 4.858879 
1 1 1    4   14    4 o  347.504   3.9740  1208.85   27.603  1198.73   38.315  1219.78   39.801  345.998   5.5369  349.009   5.7020 -3.011292 7.947954 
1 1 1    4   14    6 o  275.801   2.9047  756.013   15.110  777.117   26.331  745.650   18.451  278.614   4.7254  272.988   3.3794 5.625153 5.809438 
1 1 1    4   14    8 o  172.207   2.3176  294.505   7.5884  303.886   13.018  289.677   9.3391  174.252   3.7355  170.161   2.7442 4.090347 4.635114 
1 1 1    4   14   10 o  333.450   3.3009  1121.08   20.794  1088.85   35.606  1137.77   25.616  329.722   5.3994  337.178   3.7986 -7.456329 6.601757 
1 1 1    4   14   12 o  223.659   2.5615  500.679   10.470  500.312   19.210  500.834   12.487  223.570   4.2962  223.748   2.7905 -0.1779938 5.122924 
1 1 1    4   14   14 o  309.176   3.1666  950.919   17.937  972.841   32.956  941.693   21.381  311.609   5.2880  306.744   3.4851 4.864838 6.333141 
1 1 1    4   14   16 o   45.008   3.1550   20.200   2.8314   22.533   4.1558   18.178   3.8681   47.425   4.3814   42.592   4.5409 4.832664 6.310022 
1 1 1    4   14   18 o  190.201   1.9132  361.783   7.2714  372.072   10.557  352.495   10.030  192.768   2.7382  187.634   2.6728 5.134048 3.826443 
1 1 1    4   14   20 o  117.259   1.8038  137.740   4.2280  139.975   5.9133  135.402   6.0475  118.236   2.5006  116.283   2.6004 1.953270 3.607636 
1 1 1    4   14   22 o   16.295   5.3318  -2.8513   3.3122  -4.8855   7.4525  -2.3506   3.6974   19.041   8.6976   13.548   6.1697 5.493133 10.66363 
1 1 1    4   14   24 o   66.652   2.3976   44.768   3.1729   45.848   4.2692   43.435   4.7425   67.573   3.1589   65.730   3.6075 1.842834 4.795114 
1 1 1    4   14   26 o   38.422   3.4550   14.469   2.6038   12.577   3.3096   17.541   4.2182   35.253   4.6940   41.591   5.0710 -6.337936 6.910089 
1 1 1    4   14   28 o   97.292   2.1043   95.818   4.0675  103.593   5.6031   87.157   5.9141  101.531   2.7593   93.054   3.1778 8.476425 4.208580 
1 1 1    4   14   30 o   24.540   5.9686   4.3819   3.4383   1.8656   4.0914   10.431   6.3433   18.248   7.3330   30.832   9.4193 -12.58358 11.93713 
1 1 1    4   14   32 o   32.727   5.5022   14.378   4.0172   19.354   4.6587  -0.0516   7.9331   43.392   5.3681   22.062   9.6062 21.33073 11.00431 
1 1 1    4   14   34 o   23.835   6.5136   4.6823   3.9340   4.5862   4.5006   4.9935   8.0990   21.983   7.9511   25.688   10.319 -3.705086 13.02723 
1 1 1    4   14   36 o   21.263   6.3797   0.9698   4.2165  -0.6241   4.9096   5.4494   8.2306   16.856   7.4408   25.671   10.365 -8.814638 12.75949 
1 1 1    4   14   38 o   19.378   9.0826  -5.2453   8.8751  -5.2453   8.8751  ?   ?    19.378   9.0826  ?   ?       ?      ? 
1 1 1    4   14   40 o   26.118   6.9805   10.216   4.4527   8.5172   5.0975   15.687   9.1465   24.066   8.4859   28.171   11.086 -4.104525 13.96099 
1 1 1    4   15    1 o   74.751   2.6913   55.924   4.0148   51.118   5.6175   60.942   5.7400   71.466   3.9302   78.036   3.6778 -6.569794 5.382626 
1 1 1    4   15    3 o   65.420   3.2401   42.025   4.1315   46.430   6.7723   39.414   5.2141   68.091   4.9730   62.749   4.1548 5.341618 6.480187 
1 1 1    4   15    5 o   88.618   2.7039   78.552   4.6560   78.797   7.5423   78.401   5.9182   88.721   4.2506   88.515   3.3430 0.2054520 5.407723 
1 1 1    4   15    7 o   78.543   2.7074   61.280   3.8863   62.862   7.1765   60.623   4.6227   79.243   4.5282   77.843   2.9693 1.399925 5.414888 
1 1 1    4   15    9 o  245.831   2.5990  587.304   10.837  637.811   22.797  572.560   12.317  252.419   4.5158  239.242   2.5742 13.17702 5.197973 
1 1 1    4   15   11 o  235.089   2.6367  552.744   11.443  554.097   20.641  552.143   13.750  235.260   4.3868  234.918   2.9265 0.3417053 5.273409 
1 1 1    4   15   13 o   18.228   5.5565  -0.0571   3.0717   0.1322   6.7044  -0.1074   3.4557   21.317   9.0428   15.139   6.4594 6.177797 11.11293 
1 1 1    4   15   15 o  118.757   2.5618  144.558   5.0872  135.214   10.522  147.408   5.8116  116.142   4.5299  121.371   2.3941 -5.228905 5.123674 
1 1 1    4   15   17 o  150.986   1.8340  228.437   5.5329  222.884   7.9395  233.681   7.7147  149.196   2.6608  152.777   2.5248 -3.581070 3.668020 
1 1 1    4   15   19 o   97.813   2.9464   97.273   4.7453   93.803   10.104   98.255   5.3750   96.578   5.2309   99.048   2.7133 -2.470352 5.892741 
1 1 1    4   15   21 o   83.661   3.2071   68.766   4.4012   73.296   9.6529   67.576   4.9451   85.223   5.6633   82.099   3.0117 3.124840 6.414287 
1 1 1    4   15   23 o   15.963   4.7212   0.2552   2.5997   1.8157   3.5203  -1.6166   3.8556   17.453   6.8746   14.472   6.4730 2.980218 9.442443 
1 1 1    4   15   25 o  112.955   1.9262  128.490   4.3324  132.863   5.9199  123.448   6.3573  115.056   2.5726  110.855   2.8674 4.200577 3.852305 
1 1 1    4   15   27 f  126.809   1.9798  162.104   5.0056  173.451   6.9959  150.202   7.1650  131.400   2.6621  122.218   2.9312 9.182327 3.959646 
1 1 1    4   15   29 o   54.057   4.2181   32.988   3.8371   36.213   4.5122   24.563   7.2925   59.791   3.7733   48.324   7.5454 11.46693 8.436268 
1 1 1    4   15   31 o   48.605   4.7527   24.150   4.6201   24.150   4.6201  ?   ?    48.605   4.7527  ?   ?       ?      ? 
1 1 1    4   15   33 o   37.040   4.8975   16.243   3.4730   24.589   4.7523   6.6762   5.0881   48.885   4.8607   25.194   8.5039 23.69074 9.795022 
1 1 1    4   15   35 o   24.689   5.7672   6.6892   3.2874   6.8729   5.0054   6.5498   4.3594   25.021   8.4346   24.357   7.8677 0.6643162 11.53441 
1 1 1    4   15   37 o   18.516   8.1813  -0.2640   5.9545  -0.2640   5.9545  ?   ?    18.516   8.1813  ?   ?       ?      ? 
1 1 1    4   15   39 o   29.570   10.986   0.0000   0.0000  ?   ?    15.416   8.6601  ?   ?    29.570   10.986      ?      ? 
1 1 1    4   16    0 o   57.800   5.1772   34.228   5.8940   34.228   5.8940   34.228   5.8940   57.800   5.1772   57.800   5.1772 0.000000 0.000000 
1 1 1    4   16    2 o  170.560   2.4992  292.212   8.2535  286.576   13.414  295.646   10.470  169.218   3.9635  171.903   3.0453 -2.685211 4.998348 
1 1 1    4   16    4 f  246.970   2.8004  613.562   13.340  598.394   21.854  622.571   16.841  244.498   4.4691  249.442   3.3757 -4.944061 5.600779 
1 1 1    4   16    6 f   62.524   3.2605   38.257   3.8411   41.725   6.7965   36.630   4.6559   64.549   5.2647   60.499   3.8479 4.049320 6.520951 
1 1 1    4   16    8 o   68.948   3.1084   45.404   3.9072   52.913   7.4510   42.555   4.5887   72.685   5.1255   65.211   3.5184 7.474678 6.216893 
1 1 1    4   16   10 o  173.885   2.3944  299.985   7.6334  309.208   14.033  296.110   9.0969  175.738   3.9927  172.033   2.6439 3.704712 4.788704 
1 1 1    4   16   12 o  164.128   2.3575  267.112   6.9556  275.499   13.223  263.904   8.1787  165.854   3.9862  162.401   2.5181 3.452789 4.714948 
1 1 1    4   16   14 o  115.486   2.5225  134.758   4.9606  131.473   10.106  135.801   5.6938  114.491   4.4133  116.481   2.4441 -1.989349 5.044903 
1 1 1    4   16   16 o   48.237   3.3545   23.855   3.0866   21.675   5.0797   25.131   3.8864   46.417   5.4717   50.056   3.8820 -3.638084 6.708965 
1 1 1    4   16   18 o  106.291   1.9638  113.168   4.1542  113.375   6.1919  112.999   5.6022  106.369   2.9106  106.212   2.6373 0.1571808 3.927685 
1 1 1    4   16   20 o   71.277   2.4545   50.227   3.4480   55.330   5.4521   46.826   4.4513   74.234   3.6722   68.321   3.2576 5.913017 4.908916 
1 1 1    4   16   22 o   88.561   2.0841   78.397   3.6832   74.209   5.0072   83.333   5.4368   85.998   2.9112   91.124   2.9832 -5.125740 4.168297 
1 1 1    4   16   24 o   24.663   5.0425   6.4661   2.6923   7.9601   3.6160   4.6075   4.0331   27.330   6.6658   21.996   7.5680 5.334269 10.08496 
1 1 1    4   16   26 o   19.500   4.9186   3.0130   2.6938   5.5977   3.4498  -1.0250   4.3120   23.143   6.9218   15.857   6.9900 7.285760 9.837272 
1 1 1    4   16   28 o   28.852   6.1562   7.8147   3.3906   6.5274   3.8665   12.099   7.0537   24.718   7.3148   32.986   9.9040 -8.268402 12.31240 
1 1 1    4   16   30 o   67.786   2.9420   47.683   3.8948   52.729   5.1728   41.077   5.9182   72.158   3.5843   63.413   4.6664 8.745293 5.884098 
1 1 1    4   16   32 o   31.863   6.1007   11.485   3.7214   11.767   4.3541   10.722   7.1684   32.830   6.8548   30.895   10.094 1.935019 12.20130 
1 1 1    4   16   34 o   27.326   5.4453   8.4110   3.1951   11.096   4.5931   5.8929   4.4477   31.264   7.4426   23.388   7.9508 7.876078 10.89069 
1 1 1    4   16   36 o   18.284   5.5952   0.5921   3.8028   2.1593   5.4044  -0.9448   5.3521   19.585   8.2039   16.984   7.6105 2.601217 11.19034 
1 1 1    4   16   38 o   26.812   7.3295   10.128   5.8542   13.917   8.0176   5.7995   8.5679   30.242   10.645   23.381   10.079 6.861031 14.65907 
1 1 1    4   17    1 o   26.312   6.6908   5.5636   4.4451   7.4069   6.9805   4.3063   5.7651   28.674   9.9477   23.949   8.9505 4.725466 13.38164 
1 1 1    4   17    3 o  214.324   2.7189  456.172   11.190  472.458   18.800  447.239   13.924  217.238   4.3272  211.411   3.2932 5.827026 5.437790 
1 1 1    4   17    5 o   97.390   2.7056   91.911   4.9237  103.365   8.9118   86.878   5.9072  101.603   4.3856   93.177   3.1699 8.425941 5.411273 
1 1 1    4   17    7 o  184.382   2.5333  332.271   8.7341  362.786   15.692  318.574   10.513  190.340   4.1220  178.424   2.9461 11.91550 5.066634 
1 1 1    4   17    9 o  142.082   2.2945  201.239   5.8811  204.011   11.069  200.149   6.9420  142.730   3.8777  141.433   2.4542 1.296387 4.589074 
1 1 1    4   17   11 o  119.044   2.4378  138.273   5.2412  150.465   10.010  133.667   6.1518  122.527   4.0849  115.560   2.6617 6.967636 4.875545 
1 1 1    4   17   13 o   61.114   3.4674   36.536   3.7012   39.527   7.4432   35.554   4.2660   62.670   5.9384   59.557   3.5815 3.112312 6.934823 
1 1 1    4   17   15 o   67.916   3.2290   48.433   3.6987   42.369   7.4155   50.442   4.2674   64.876   5.7152   70.957   3.0071 -6.080864 6.457977 
1 1 1    4   17   17 o   27.050   5.3933   7.2746   2.9909   9.5746   4.8765   5.8877   3.7867   30.114   7.9707   23.986   7.2677 6.128555 10.78667 
1 1 1    4   17   19 o   23.805   5.6101   5.2530   3.0177   6.6124   5.1235   4.5309   3.7340   25.891   8.5334   21.720   7.2850 4.171688 11.22013 
1 1 1    4   17   21 o   37.669   4.1530   14.598   3.0064   18.126   4.3728   11.437   4.1401   42.346   5.1631   32.991   6.5062 9.355694 8.305984 
1 1 1    4   17   23 o   18.675   5.1574   2.2610   2.7835   1.8411   3.7791   2.7589   4.1151   17.841   7.0926   19.509   7.4893 -1.667103 10.31477 
1 1 1    4   17   25 o   47.480   3.3502   23.077   3.1401   24.371   4.1946   21.429   4.7361   49.071   4.2739   45.889   5.1604 3.182423 6.700433 
1 1 1    4   17   27 o   23.081   6.2802   3.9203   3.6215   3.4408   4.1582   5.4268   7.3699   20.309   7.5993   25.852   10.001 -5.543320 12.56038 
1 1 1    4   17   29 o   19.219   5.4019   1.7497   3.0951   0.0867   3.9467   4.4063   4.9884   16.030   6.8734   22.407   8.3354 -6.376980 10.80387 
1 1 1    4   17   31 o   32.504   6.1310   11.546   3.7539   11.133   4.4040   12.643   7.1786   31.836   7.0996   33.172   9.9977 -1.335451 12.26205 
1 1 1    4   17   33 o   14.895   4.7402  -3.4964   3.2839   1.5096   4.4649  -9.3953   4.8468   17.997   7.4925   11.793   5.8086 6.203718 9.480392 
1 1 1    4   17   35 o   21.595   5.8753   3.3704   3.9039  -1.1006   5.3719   8.3746   5.6832   16.790   7.5699   26.399   8.9875 -9.608454 11.75069 
1 1 1    4   17   37 o   16.899   5.4872  -0.7080   3.8361  -5.8626   8.2606   0.7093   4.3315   17.487   8.3680   16.311   7.1001 1.175701 10.97430 
1 1 1    4   18    0 o   47.437   10.248   25.483   8.5209   25.483   8.5209   25.483   8.5209   47.437   10.248   47.437   10.248 0.000000 0.000000 
1 1 1    4   18    2 o  169.011   3.2136  287.326   10.787  297.175   14.571  275.384   16.045  172.250   4.2297  165.773   4.8394 6.476700 6.427299 
1 1 1    4   18    4 o   99.811   4.7009   99.832   9.3841   99.832   9.3841  ?   ?    99.811   4.7009  ?   ?       ?      ? 
1 1 1    4   18    6 f  191.559   2.6628  362.673   9.8580  385.977   16.409  349.511   12.332  196.276   4.1800  186.841   3.3000 9.434723 5.325650 
1 1 1    4   18    8 o   86.287   2.8300   75.718   4.4733   71.871   8.0634   77.428   5.3766   84.639   4.7634   87.934   3.0571 -3.295105 5.660038 
1 1 1    4   18   10 o   54.629   3.6565   29.084   3.6817   32.302   6.8160   27.759   4.3748   56.652   6.0157   52.605   4.1581 4.046585 7.312919 
1 1 1    4   18   12 o   48.061   4.8345   27.378   3.7380   16.538   6.8042   32.064   4.4735   39.587   8.8224   56.534   3.9564 -16.94754 9.668904 
1 1 1    4   18   14 o   79.013   2.9672   0.0000   0.0000  ?   ?    62.558   4.6890  ?   ?    79.013   2.9672      ?      ? 
1 1 1    4   18   16 o   39.764   4.7305   0.0000   0.0000  ?   ?    15.913   3.7621  ?   ?    39.764   4.7305      ?      ? 
1 1 1    4   18   18 o  131.284   1.9725  172.208   5.1124  177.141   7.9403  168.715   6.6815  132.853   2.9884  129.715   2.5755 3.137436 3.945047 
1 1 1    4   18   20 o   29.634   5.1716   9.3467   3.0279   9.1512   4.6218   9.4938   4.0076   29.339   7.7572   29.929   6.8415 -0.5899372 10.34317 
1 1 1    4   18   22 o  108.024   2.0924  117.439   4.5143  109.684   6.3485  125.371   6.4205  104.397   3.0405  111.651   2.8753 -7.253807 4.184731 
1 1 1    4   18   24 o   86.433   2.4116   75.076   4.1623   70.800   5.6992   79.964   6.0932   83.806   3.4003   89.060   3.4208 -5.254776 4.823255 
1 1 1    4   18   26 o   86.630   3.2720   75.911   4.9026   75.341   5.6532   77.639   9.8468   86.387   3.2720   86.874   5.6673 -0.4872284 6.544039 
1 1 1    4   18   28 o   57.686   3.2125   33.918   3.6731   33.716   4.8742   34.183   5.5876   57.563   4.2338   57.810   4.8328 -0.2464180 6.425001 
1 1 1    4   18   30 o   20.957   5.7165   3.3129   3.6036   5.7772   4.2466  -3.0274   6.8115   23.484   7.7689   18.430   8.3880 5.053421 11.43301 
1 1 1    4   18   32 f   50.649   4.6109   26.624   4.6707   26.624   4.6707  ?   ?    50.649   4.6109  ?   ?       ?      ? 
1 1 1    4   18   34 o   27.414   5.9699   9.1510   4.0030   13.407   5.3368   3.6764   6.0527   33.406   8.0672   21.422   8.8022 11.98415 11.93980 
1 1 1    4   18   36 o   23.688   5.6930   6.8096   3.2536   5.6498   4.6640   7.9089   4.5409   22.124   8.0851   25.252   8.0171 -3.128033 11.38610 
1 1 1    4   19    1 o   25.260   6.4872   2.1358   4.6615   11.109   7.5376  -3.4215   5.9320   33.126   10.298   17.394   7.8922 15.73201 12.97441 
1 1 1    4   19    3 o  218.399   3.5137   0.0000   0.0000  ?   ?   477.921   15.348  ?   ?   218.399   3.5137      ?      ? 
1 1 1    4   19    5 o  118.392   2.9071   0.0000   0.0000  ?   ?   140.372   6.8834  ?   ?   118.392   2.9071      ?      ? 
1 1 1    4   19    7 o  161.289   2.6006   0.0000   0.0000  ?   ?   260.477   8.3889  ?   ?   161.289   2.6006      ?      ? 
1 1 1    4   19    9 o   27.957   9.2205   0.0000   0.0000  ?   ?    7.6144   5.9817  ?   ?    27.957   9.2205      ?      ? 
1 1 1    4   19   11 o   64.577   3.4777   0.0000   0.0000  ?   ?    41.812   4.4916  ?   ?    64.577   3.4777      ?      ? 
1 1 1    4   19   13 o  112.373   2.6068  133.361   5.3593  109.490   9.2713  145.341   6.5678  104.324   4.4435  120.421   2.7270 -16.09660 5.213565 
1 1 1    4   19   15 o   98.921   2.6994  100.207   4.7203   94.327   8.9992  102.440   5.5443   96.760   4.6502  101.081   2.7425 -4.320694 5.398703 
1 1 1    4   19   17 o  105.354   2.7132  110.632   4.9345  113.692   9.9749  109.641   5.6779  106.155   4.6983  104.554   2.7153 1.600540 5.426465 
1 1 1    4   19   19 o  146.327   2.0450  215.172   5.9302  213.980   9.0016  216.086   7.8826  145.925   3.0843  146.728   2.6861 -0.8022156 4.090029 
1 1 1    4   19   21 o   24.137   5.7257   5.8253   3.3251   3.8569   5.1458   7.2364   4.3568   22.142   8.4110   26.133   7.7711 -3.990793 11.45147 
1 1 1    4   19   23 o  145.169   2.6703  209.454   7.2179  203.417   8.6825  222.957   12.987  142.114   3.0548  148.224   4.3807 -6.110397 5.340639 
1 1 1    4   19   25 o   79.263   2.7897   63.860   4.3986   65.699   5.9735   61.683   6.5011   80.574   3.7068   77.951   4.1700 2.623169 5.579371 
1 1 1    4   19   27 o   72.521   2.9171   53.928   4.1872   61.282   5.8361   46.127   6.0110   77.762   3.7525   67.279   4.4672 10.48286 5.834177 
1 1 1    4   19   29 o   25.408   5.7064   6.9921   3.8103   10.910   4.6397  -1.1229   6.6777   31.385   7.4859   19.431   8.6147 11.95461 11.41275 
1 1 1    4   19   31 o   21.991   5.8069   4.5903   3.4128   4.0707   4.5700   5.2453   5.1316   21.037   7.9455   22.945   8.4704 -1.907480 11.61373 
1 1 1    4   19   33 o   19.850   5.9349   2.2874   4.0125   2.7031   5.1733   1.6595   6.3571   19.662   8.1177   20.038   8.6600 -0.3755608 11.86980 
1 1 1    4   19   35 o   22.828   5.6099   6.0667   3.2629   8.3315   4.5388   3.6443   4.6941   25.903   7.9787   19.753   7.8883 6.150269 11.21981 
1 1 1    4   20    0 o   97.526   5.3459   96.242   10.362   96.242   10.362   96.242   10.362   97.526   5.3459   97.526   5.3459 0.000000 0.000000 
1 1 1    4   20    2 o  130.267   2.9030  170.213   7.4457  170.672   11.603  169.891   9.7085  130.377   4.4496  130.157   3.7295 0.2201843 5.805920 
1 1 1    4   20    4 f  142.484   2.5927  205.773   6.9389  197.074   11.972  210.174   8.5151  140.121   4.2719  144.846   2.9394 -4.724350 5.185436 
1 1 1    4   20    6 o   49.633   4.6528   26.776   4.1266   20.473   6.8512   30.365   5.1694   44.286   8.0308   54.979   4.7012 -10.69375 9.305694 
1 1 1    4   20    8 o  185.802   2.4790  347.009   8.3877  344.547   15.454  348.038   9.9866  185.215   4.1719  186.390   2.6790 -1.174469 4.957975 
1 1 1    4   20   10 o   58.973   3.5015   35.029   3.8441   35.053   6.8197   35.018   4.6539   58.908   5.7885   59.038   3.9414 -0.1302223 7.002981 
1 1 1    4   20   12 o   24.336   6.3378   4.4869   4.1324   7.1107   6.1255   2.2954   5.5983   27.313   9.3306   21.358   8.5797 5.955454 12.67563 
1 1 1    4   20   14 o   35.639   6.2649   13.083   4.6615   7.1701   6.2684   20.398   6.9724   27.387   9.4338   43.891   8.2463 -16.50418 12.52990 
1 1 1    4   20   16 o   36.730   5.4754   17.006   3.6199   7.5888   6.9053   20.575   4.2509   28.314   9.8870   45.145   4.7080 -16.83107 10.95075 
1 1 1    4   20   18 o   52.558   4.5747   28.605   4.0297   27.824   8.3488   28.842   4.6011   51.717   8.0716   53.399   4.3082 -1.682178 9.149365 
1 1 1    4   20   20 o   26.410   5.8597   6.6980   3.4877   10.234   5.4956   4.3136   4.5129   30.786   8.5987   22.035   7.9628 8.751150 11.71939 
1 1 1    4   20   22 o   76.773   3.8343   63.417   5.5457   72.463   7.1145   49.409   8.8533   84.476   4.2109   69.069   6.4090 15.40720 7.668564 
1 1 1    4   20   24 o   69.143   3.1153   48.915   4.2682   56.113   6.0128   41.604   6.0598   74.393   4.0412   63.893   4.7422 10.50074 6.230517 
1 1 1    4   20   26 o   72.914   5.4233   0.0000   0.0000  ?   ?    54.638   7.9087  ?   ?    72.914   5.4233      ?      ? 
1 1 1    4   20   28 o   22.835   8.5810   0.0000   0.0000  ?   ?    4.6708   5.3132  ?   ?    22.835   8.5810      ?      ? 
1 1 1    4   20   30 o   18.890   5.5656   1.6103   3.5006   0.7418   4.8109   2.5875   5.1032   17.801   7.6091   19.978   8.1245 -2.177830 11.13129 
1 1 1    4   20   32 o   32.262   6.6109   12.589   4.3926   10.973   5.5163   15.389   7.2617   29.949   8.6972   34.576   9.9586 -4.626911 13.22177 
1 1 1    4   20   34 o   17.189   5.1542   0.8056   3.2525   3.9051   4.5500  -2.4335   4.6512   19.914   7.8246   14.463   6.7111 5.450576 10.30842 
1 1 1    4   21    1 o   40.280   7.2044   17.345   5.8109   17.496   8.2021   17.192   8.2338   40.456   10.146   40.104   10.231 0.3519554 14.40882 
1 1 1    4   21    3 o   34.362   6.8841   12.509   4.9652   11.131   7.1996   13.758   6.8565   32.771   10.040   35.953   9.4217 -3.182442 13.76820 
1 1 1    4   21    5 o   56.735   4.0524   32.199   4.4800   33.862   7.2785   31.184   5.6843   57.846   6.2913   55.624   5.1096 2.222401 8.104809 
1 1 1    4   21    7 o   32.497   5.8695   10.054   3.8003   16.256   6.4189   6.7072   4.7157   39.187   8.4317   25.808   8.1676 13.37906 11.73894 
1 1 1    4   21    9 o   41.642   5.1260   17.815   3.9200   18.417   6.8268   17.519   4.7880   41.672   8.4855   41.612   5.7532 0.6037903E-01 10.25199 
1 1 1    4   21   11 o   69.163   3.2132   49.687   4.1357   44.092   7.1002   52.560   5.0880   66.012   5.3780   72.315   3.5179 -6.303154 6.426384 
1 1 1    4   21   13 o   66.641   3.3153   42.174   4.1808   53.042   7.5074   37.288   5.0336   72.432   5.1824   60.851   4.1361 11.58113 6.630531 
1 1 1    4   21   15 o   20.075   5.7787  -0.2354   3.5425   5.7586   6.4845  -2.7853   4.2294   25.823   9.5238   14.326   6.5474 11.49652 11.55731 
1 1 1    4   21   17 o   21.979   6.1137  -0.7942   4.3916   8.7060   7.0930  -6.6998   5.5924   29.312   10.040   14.647   6.9784 14.66501 12.22741 
1 1 1    4   21   19 o   25.115   10.471   2.4617   8.7397   2.4617   8.7397  ?   ?    25.115   10.471  ?   ?       ?      ? 
1 1 1    4   21   21 o   31.745   6.7595   11.074   4.6296   10.356   6.2807   11.928   6.8510   30.721   9.3702   32.769   9.7449 -2.048418 13.51901 
1 1 1    4   21   23 o   64.508   5.7983   0.0000   0.0000  ?   ?    42.881   7.4808  ?   ?    64.508   5.7983      ?      ? 
1 1 1    4   21   25 o   64.890   3.3385   42.964   4.3199   47.736   6.2475   38.591   5.9798   68.382   4.5681   61.398   4.8697 6.983902 6.676929 
1 1 1    4   21   27 o   24.557   6.1181   6.1060   3.8042   4.2987   5.4810   7.7860   5.2843   22.466   8.6382   26.648   8.6664 -4.181595 12.23617 
1 1 1    4   21   29 o   22.373   5.9513   4.4375   3.7227   2.1902   5.2981   6.6291   5.2319   19.899   8.2153   24.846   8.6128 -4.946869 11.90257 
1 1 1    4   21   31 o   20.552   6.1939   1.7629   4.4495   0.4077   5.8970   3.5546   6.7802   18.807   8.2348   22.297   9.2546 -3.489527 12.38789 
1 1 1    4   21   33 o   15.030   4.8917  -2.4872   3.4338  -4.9940   4.6988   0.3859   5.0304   13.058   6.2639   17.002   7.5152 -3.943803 9.783411 
1 1 1    4   22    0 o   20.257   11.967   5.0657   8.1580   5.0657   8.1580   5.0657   8.1580   20.257   11.967   20.257   11.967 0.000000 0.000000 
1 1 1    4   22    2 o  122.813   3.3843  152.376   8.2829  156.127   11.330  148.069   12.140  124.488   4.5506  121.138   5.0107 3.350243 6.768685 
1 1 1    4   22    4 o   54.688   4.7613   30.696   5.1536   28.122   7.6515   32.834   6.9723   52.489   7.2886   56.887   6.1283 -4.397106 9.522563 
1 1 1    4   22    6 o   30.901   6.5283   9.9372   4.4711   6.8080   6.3883   12.942   6.2600   27.046   9.5035   34.755   8.9530 -7.708677 13.05652 
1 1 1    4   22    8 o   86.442   3.2488   75.952   5.5561   70.558   8.3126   80.308   7.4697   83.583   4.9727   89.301   4.1824 -5.717545 6.497672 
1 1 1    4   22   10 o   40.367   5.7481   17.171   4.4419   18.363   6.8082   16.287   5.8613   41.512   8.4934   39.223   7.7475 2.289013 11.49619 
1 1 1    4   22   12 o   31.345   6.2532   10.040   4.5184   3.6208   6.3785   16.506   6.4016   23.507   9.2554   39.183   8.4111 -15.67673 12.50642 
1 1 1    4   22   14 o   49.370   5.1611   26.646   4.7243   18.553   6.9163   33.725   6.4686   41.304   8.6509   57.437   5.6310 -16.13351 10.32215 
1 1 1    4   22   16 o   27.657   6.3879   4.3370   5.2390   15.628   7.3911  -7.0638   7.4271   37.688   9.7385   17.625   8.2695 20.06285 12.77586 
1 1 1    4   22   18 o   66.290   4.2496   48.939   4.7766   37.956   9.1023   53.113   5.6113   60.161   7.5649   72.418   3.8742 -12.25642 8.499268 
1 1 1    4   22   20 o   93.177   3.7848   92.587   5.8332   82.348   12.014   95.746   6.6725   89.000   6.7494   97.354   3.4269 -8.353821 7.569545 
1 1 1    4   22   22 o   50.940   5.5324   0.0000   0.0000  ?   ?    26.732   5.6364  ?   ?    50.940   5.5324      ?      ? 
1 1 1    4   22   24 f   30.159   6.3718   10.049   4.0798   10.792   6.4402   9.5510   5.2727   31.003   9.4949   29.316   8.4997 1.686853 12.74355 
1 1 1    4   22   26 o   33.617   6.0339   13.184   4.0720   11.641   6.1201   14.409   5.4545   31.568   9.1587   35.667   7.8582 -4.099131 12.06787 
1 1 1    4   22   28 o   28.950   6.1690   9.6792   3.9976   6.7403   5.9188   12.144   5.4208   25.383   9.1244   32.516   8.3050 -7.133156 12.33805 
1 1 1    4   22   30 o   28.776   5.9212   6.8573   4.1100   18.646   6.9351   0.4752   5.1026   39.650   8.9562   17.902   7.7480 21.74813 11.84247 
1 1 1    4   22   32 o   15.503   5.0445  -1.7368   3.6033  -0.4178   5.2394  -2.9206   4.9635   16.505   7.4569   14.501   6.7958 2.004397 10.08902 
1 1 1    4   23    1 o   81.249   5.9087   66.947   9.6015   66.947   9.6015  ?   ?    81.249   5.9087  ?   ?       ?      ? 
1 1 1    4   23    3 o   22.421   6.5280   1.3013   4.8667  -1.8876   6.9460   4.3763   6.8208   19.956   8.8246   24.885   9.6221 -4.928663 13.05599 
1 1 1    4   23    5 o   77.647   3.4516   60.511   5.2376   62.838   8.4167   59.040   6.6909   78.777   5.3421   76.516   4.3722 2.260666 6.903242 
1 1 1    4   23    7 o   73.060   3.5124   55.034   4.9454   49.984   7.9411   58.233   6.3207   70.138   5.6610   75.982   4.1594 -5.843292 7.024773 
1 1 1    4   23    9 o   57.044   4.2709   32.971   4.8066   34.894   7.5212   31.643   6.2493   58.355   6.4444   55.733   5.6064 2.621506 8.541755 
1 1 1    4   23   11 o   27.404   5.3194   7.9846   3.9072  -3.9544   6.5664   14.529   4.8614   17.839   8.1550   36.968   6.8322 -19.12880 10.63873 
1 1 1    4   23   13 o   50.616   4.3270   24.692   4.1778   31.514   7.3733   21.466   5.0702   55.351   6.6606   45.882   5.5253 9.468987 8.654032 
1 1 1    4   23   15 o   62.381   4.9067   39.724   6.0664   35.472   7.9550   45.634   9.3779   58.503   6.7988   66.259   7.0767 -7.755791 9.813459 
1 1 1    4   23   17 o   30.582   6.5547   6.2390   4.3654   19.797   8.6219   1.5651   5.0622   41.730   10.364   19.434   8.0272 22.29632 13.10934 
1 1 1    4   23   19 o   32.400   6.6279   11.933   4.3440   9.2931   8.4076   12.894   5.0736   30.373   10.879   34.427   7.5737 -4.053707 13.25583 
1 1 1    4   23   21 o   20.816   6.3380   0.4964   4.7254 -10.2577   10.060   3.5411   5.3527   19.796   9.3974   21.836   8.5072 -2.039570 12.67609 
1 1 1    4   23   23 o   28.775   7.2265   8.0397   4.6465   10.649   9.5071   7.2207   5.3260   31.521   11.541   26.030   8.7004 5.491322 14.45303 
1 1 1    4   23   25 o   21.831   6.2982   3.3974   4.2510   2.9106   6.9822   3.6841   5.3586   22.305   9.3330   21.356   8.4596 0.9485683 12.59645 
1 1 1    4   23   27 f   26.989   6.3399   7.7536   4.0665   11.708   6.2889   4.9124   5.3309   31.321   9.3411   22.658   8.5745 8.663023 12.67984 
1 1 1    4   23   29 o   22.991   6.4382   4.9390   4.3914   2.7441   7.4138   6.1252   5.4503   22.164   9.4591   23.818   8.7366 -1.654867 12.87643 
1 1 1    4   23   31 o   30.930   7.1529   12.940   4.4644   20.719   9.4302   10.693   5.0684   34.041   11.577   27.818   8.4040 6.222044 14.30588 
1 1 1    4   24    0 o   16.649   10.678   1.2509   7.7691   1.2509   7.7691   1.2509   7.7691   16.649   10.678   16.649   10.678 0.000000 0.000000 
1 1 1    4   24    2 o   71.455   6.1419   52.268   8.7774   52.268   8.7774  ?   ?    71.455   6.1419  ?   ?       ?      ? 
1 1 1    4   24    4 o   19.844   8.8806  -2.4833   7.2662  -2.4833   7.2662  ?   ?    19.844   8.8806  ?   ?       ?      ? 
1 1 1    4   24    6 o   57.451   4.7057   34.113   5.3916   31.383   7.6506   36.807   7.5994   55.085   6.9444   59.817   6.3522 -4.732758 9.411426 
1 1 1    4   24    8 o   46.354   5.4284   23.718   4.6436   18.526   7.3567   27.157   5.9869   41.169   9.1726   51.539   5.8081 -10.37053 10.85680 
1 1 1    4   24   10 o   79.977   3.5173   67.303   5.2422   58.200   8.8924   72.152   6.4898   75.425   5.8949   84.530   3.8388 -9.105431 7.034592 
1 1 1    4   24   12 o   24.627   6.5531   5.2236   4.2522   3.9655   7.4749   5.8254   5.1702   24.772   9.9294   24.482   8.5546 0.2906876 13.10628 
1 1 1    4   24   14 f   35.162   7.0203   13.747   5.4555   7.8371   7.7548   19.539   7.6763   28.501   10.424   41.823   9.4058 -13.32156 14.04055 
1 1 1    4   24   16 o   43.811   5.7814   20.190   4.6780   21.957   8.1930   19.335   5.6981   44.444   9.4952   43.178   6.5984 1.266525 11.56281 
1 1 1    4   24   18 o   61.993   4.7586   42.069   5.1219   35.880   9.6767   44.477   6.0369   57.964   8.3472   66.022   4.5718 -8.058414 9.517204 
1 1 1    4   24   20 o   22.306   6.7711   0.6603   4.7128   4.1417   9.5467  -0.4615   5.4191   26.529   10.995   18.083   7.9062 8.445953 13.54218 
1 1 1    4   24   22 o   25.451   7.2101   4.5317   4.8428   7.9906   10.047   3.4848   5.5273   29.255   11.585   21.646   8.5863 7.609377 14.42020 
1 1 1    4   24   24 o   26.917   7.0252   7.2908   4.5612   9.2479   8.8978   6.5932   5.3123   29.087   11.057   24.747   8.6691 4.340689 14.05035 
1 1 1    4   24   26 o   19.510   8.1945   0.0000   0.0000  ?   ?    2.2053   5.4163  ?   ?    19.510   8.1945      ?      ? 
1 1 1    4   24   28 o   24.840   7.0119   6.8381   4.6821   8.8099   9.7371   6.2451   5.3399   26.566   11.063   23.114   8.6190 3.452505 14.02381 
1 1 1    4   24   30 o   23.582   6.6377   7.8627   4.2459   11.860   8.4393   6.5079   4.9130   25.529   10.426   21.634   8.2185 3.895063 13.27547 
1 1 1    4   25    1 o   73.252   6.8555   55.298   10.044   55.298   10.044  ?   ?    73.252   6.8555  ?   ?       ?      ? 
1 1 1    4   25    3 o   40.798   7.2744   12.875   6.7521   1.1030   8.2347   37.030   11.795   23.576   10.012   58.019   10.555 -34.44307 14.54873 
1 1 1    4   25    5 o   77.962   4.9387   62.185   7.3718   60.570   9.1397   65.193   12.471   76.883   5.9439   79.040   7.8887 -2.157661 9.877356 
1 1 1    4   25    7 o   22.222   6.5363   1.9483   4.7148   1.7409   7.5356   2.0818   6.0439   23.041   9.6712   21.403   8.7954 1.638145 13.07254 
1 1 1    4   25    9 o   36.558   6.6369   15.574   4.9544   10.884   7.9549   18.547   6.3325   31.792   10.633   41.324   7.9455 -9.531622 13.27380 
1 1 1    4   25   11 o   34.783   7.0033   13.075   4.8510   14.996   8.6257   12.187   5.8667   36.382   10.958   33.183   8.7240 3.199051 14.00658 
1 1 1    4   25   13 o   31.198   6.9230   10.501   4.6547   10.428   8.0417   10.538   5.7081   31.408   10.691   30.988   8.7986 0.4198513 13.84603 
1 1 1    4   25   15 o   70.880   4.0249   54.120   5.2288   45.565   9.0393   58.422   6.4100   65.991   6.8489   75.768   4.2300 -9.777077 8.049835 
1 1 1    4   25   17 o   33.405   6.9973   10.959   4.7413   17.902   8.6954   8.0210   5.6562   39.375   10.745   27.435   8.9661 11.94048 13.99455 
1 1 1    4   25   19 o   30.339   7.0888   10.209   4.7231   9.1877   9.0983   10.586   5.5260   30.020   11.239   30.658   8.6418 -0.6377773 14.17751 
1 1 1    4   25   21 o   24.223   6.8855   5.0433   4.8620   1.9139   9.5345   6.1430   5.6520   24.080   10.508   24.366   8.9008 -0.2858295 13.77091 
1 1 1    4   25   23 o   15.486   7.2521   0.0000   0.0000  ?   ?   -4.4673   5.6148  ?   ?    15.486   7.2521      ?      ? 
1 1 1    4   25   25 o   22.899   6.7174   4.0735   4.7809   0.6729   9.5975   5.1958   5.5137   22.939   10.237   22.860   8.6999 0.7893562E-01 13.43474 
1 1 1    4   25   27 o   20.594   6.0005   1.5825   4.2006   8.5223   6.6619  -2.9976   5.4121   25.861   9.6302   15.328   7.1611 10.53300 12.00094 
1 1 1    4   25   29 o   25.177   6.3325   9.0284   4.0483   7.6509   6.5004   9.9011   5.1742   23.619   9.3296   26.734   8.5651 -3.115280 12.66500 
1 1 1    4   26    0 o   17.185   11.278   0.1519   9.3579   0.1519   9.3579   0.1519   9.3579   17.185   11.278   17.185   11.278 0.000000 0.000000 
1 1 1    4   26    2 f   58.766   5.3377   36.948   6.1355   32.270   9.2910   40.566   8.1705   55.046   8.4392   62.485   6.5379 -7.438652 10.67547 
1 1 1    4   26    4 o   19.964   9.5818   0.0000   0.0000  ?   ?  -13.3761   11.033  ?   ?    19.964   9.5818      ?      ? 
1 1 1    4   26    6 o   18.742   8.5296   0.0000   0.0000  ?   ?   -3.4895   7.0423  ?   ?    18.742   8.5296      ?      ? 
1 1 1    4   26    8 o   30.688   10.649   0.0000   0.0000  ?   ?    9.7647   7.9993  ?   ?    30.688   10.649      ?      ? 
1 1 1    4   26   10 o   39.958   8.4440   0.0000   0.0000  ?   ?    17.560   6.5396  ?   ?    39.958   8.4440      ?      ? 
1 1 1    4   26   12 o   35.334   8.5118   0.0000   0.0000  ?   ?    13.850   5.9526  ?   ?    35.334   8.5118      ?      ? 
1 1 1    4   26   14 o   60.310   5.1646   0.0000   0.0000  ?   ?    37.349   6.2295  ?   ?    60.310   5.1646      ?      ? 
1 1 1    4   26   16 f   21.745   8.5086   0.0000   0.0000  ?   ?    3.6412   5.3664  ?   ?    21.745   8.5086      ?      ? 
1 1 1    4   26   18 o   14.131   6.7784   0.0000   0.0000  ?   ?   -6.7808   5.5020  ?   ?    14.131   6.7784      ?      ? 
1 1 1    4   26   20 o   44.256   6.8409   0.0000   0.0000  ?   ?    21.129   6.0550  ?   ?    44.256   6.8409      ?      ? 
1 1 1    4   26   22 o   28.328   7.2713   9.5421   4.9535   9.2312   9.9265   9.6452   5.7160   28.438   11.424   28.218   8.9986 0.2204533 14.54269 
1 1 1    4   26   24 o   25.068   6.8822   6.7550   4.7869   5.0349   8.8678   7.4623   5.6865   24.768   10.448   25.368   8.9610 -0.6000710 13.76450 
1 1 1    4   26   26 o   19.342   6.2594   0.5673   4.9761  -0.1158   9.6611   0.8139   5.8055   20.718   9.6361   17.965   7.9915 2.753197 12.51874 
1 1 1    4   27    1 o   30.413   7.2411   9.1632   5.8944   0.3527   9.1320   15.455   7.7174   23.844   10.343   36.981   10.137 -13.13693 14.48212 
1 1 1    4   27    3 o   23.086   6.9793   0.9943   5.6831   2.3323   8.6013  -0.0424   7.5711   24.538   10.317   21.635   9.4018 2.903116 13.95859 
1 1 1    4   27    5 o   33.916   7.1617   12.599   5.8676   4.0352   8.6210   19.990   8.0088   25.760   10.531   42.073   9.7081 -16.31360 14.32337 
1 1 1    4   27    7 o   34.497   7.3641   13.529   5.5914   10.759   8.3390   15.792   7.5366   31.672   10.884   37.323   9.9229 -5.651140 14.72814 
1 1 1    4   27    9 o   26.399   6.9097   6.1715   5.1263   0.8196   8.1896   9.6193   6.5732   22.979   9.8786   29.819   9.6639 -6.840456 13.81948 
1 1 1    4   27   11 o   25.693   7.0645   5.3275   5.1422   6.9643   8.0647   4.2062   6.6752   27.570   10.513   23.817   9.4395 3.752771 14.12901 
1 1 1    4   27   13 f   50.595   6.6390   28.827   6.4343   27.413   8.5911   30.634   9.7105   49.366   9.0381   51.825   9.7271 -2.459160 13.27794 
1 1 1    4   27   15 o   20.697   6.3671  -0.5832   4.6181   4.5163   8.2976  -2.8716   5.5586   25.036   10.300   16.358   7.4883 8.678610 12.73426 
1 1 1    4   27   17 o   32.623   6.7846   13.205   4.6457   10.058   8.6757   14.470   5.5008   29.700   11.004   35.547   7.9399 -5.847120 13.56915 
1 1 1    4   27   19 o   19.367   6.2398  -1.7905   4.8989  -2.0287   9.0155  -1.6906   5.8356   21.301   9.6826   17.433   7.8732 3.868151 12.47959 
1 1 1    4   27   21 f   38.065   7.0062   17.577   5.1006   18.809   9.2566   17.040   6.1123   37.928   11.337   38.202   8.2349 -0.2738724 14.01231 
1 1 1    4   27   23 o   25.698   6.6690   8.5434   4.9600   1.2201   8.9620   11.777   5.9553   21.491   9.7285   29.906   9.1247 -8.415359 13.33804 
1 1 1    4   27   25 o   20.797   6.1774   5.0067   4.8762  -3.0191   8.4647   8.9928   5.9654   17.413   8.3658   24.181   9.0914 -6.768570 12.35476 
1 1 1    4   28    0 o   22.147   12.320   7.5814   7.9628   7.5814   7.9628   7.5814   7.9628   22.147   12.320   22.147   12.320 -0.000000 0.000000 
1 1 1    4   28    2 o   39.868   7.2323   18.870   6.1100   11.040   9.1561   25.156   8.2038   32.120   11.368   47.616   8.9438 -15.49640 14.46466 
1 1 1    4   28    4 o   53.626   6.1420   32.233   6.2383   25.928   9.2719   37.448   8.4324   47.658   10.042   59.594   7.0749 -11.93545 12.28406 
1 1 1    4   28    6 o   21.718   6.6200  -1.6180   5.6457  -8.8081   8.0251   5.4276   7.9440   17.429   8.3181   26.008   10.301 -8.579239 13.24005 
1 1 1    4   28    8 o   28.543   7.3064   7.9789   5.4792   11.705   8.0378   4.7445   7.4888   32.127   10.688   24.959   9.9648 7.168106 14.61289 
1 1 1    4   28   10 o   26.527   6.2697   5.1920   5.2298  -9.5140   8.3722   14.602   6.6972   17.529   8.3971   35.524   9.3127 -17.99456 12.53946 
1 1 1    4   28   12 o   22.655   6.6815   3.0139   5.0868   0.1554   8.0421   4.9203   6.5675   21.556   9.5183   23.754   9.3792 -2.198030 13.36293 
1 1 1    4   28   14 o   35.711   6.6757   15.548   4.7776   13.478   8.0098   16.691   5.9524   33.200   10.659   38.221   8.0406 -5.020988 13.35137 
1 1 1    4   28   16 o   33.538   7.7995   13.826   6.2506   17.702   8.6932   9.6769   8.9940   37.605   10.917   29.472   11.142 8.133400 15.59901 
1 1 1    4   28   18 o   30.573   7.7796   11.805   6.2401   15.764   8.8603   7.9086   8.7899   34.221   11.222   26.924   10.778 7.296276 15.55922 
1 1 1    4   28   20 o   17.729   5.8788  -3.0516   4.8817  -2.0357   8.6393  -3.5281   5.9168   19.674   9.1357   15.785   7.4013 3.889439 11.75756 
1 1 1    4   28   22 o   23.159   6.8895   6.0465   5.0873   8.7170   9.1689   4.8587   6.1149   25.051   10.598   21.267   8.8056 3.784006 13.77909 
1 1 1    4   29    1 o   38.228   7.7885   17.222   6.2864   21.872   9.6192   13.755   8.3054   42.409   11.181   34.046   10.846 8.362698 15.57705 
1 1 1    4   29    3 o   46.093   6.9299   25.152   6.1888   21.868   9.0773   28.005   8.4598   42.569   10.672   49.616   8.8429 -7.046608 13.85979 
1 1 1    4   29    5 o   22.876   6.9751   1.2514   5.8548   4.4187   8.6013  -1.4831   7.9920   25.152   10.431   20.600   9.2632 4.552210 13.95011 
1 1 1    4   29    7 o   30.858   8.3676   10.861   7.0463   11.122   8.6082   10.330   12.267   30.659   11.006   31.056   12.607 -0.3967533 16.73514 
1 1 1    4   29    9 o   27.093   6.9239   6.7134   5.4668  -0.9506   7.9036   13.743   7.5695   20.671   9.2561   33.514   10.300 -12.84282 13.84783 
1 1 1    4   29   11 o   34.349   7.0589   13.085   5.3237   20.777   8.3508   7.8172   6.9100   41.616   10.117   27.082   9.8465 14.53337 14.11782 
1 1 1    4   29   13 o   29.990   7.1607   10.705   5.0725   13.197   7.7837   8.8648   6.6877   32.404   10.518   27.576   9.7202 4.827225 14.32138 
1 1 1    4   29   15 o   24.383   6.8777   5.7399   4.9609   4.6528   8.3653   6.3297   6.1613   24.351   10.204   24.416   9.2245 -0.6497765E-01 13.75533 
1 1 1    4   29   17 o   27.417   7.1212   9.8351   5.2070   7.5697   8.3538   11.275   6.6588   25.616   10.402   29.219   9.7283 -3.602554 14.24240 
1 1 1    4   29   19 o   25.826   6.8302   5.0036   5.0960   18.076   8.7643  -1.6735   6.2637   34.532   11.156   17.120   7.8841 17.41200 13.66048 
1 1 1    4   29   21 o   16.100   5.5628  -7.9114   5.7240  -4.8716   8.9706  -9.9991   7.4341   17.673   8.5203   14.526   7.1541 3.146536 11.12553 
1 1 1    4   30    0 o   18.415   11.369   4.1041   8.0226   4.1041   8.0226   4.1041   8.0226   18.415   11.369   18.415   11.369 -0.000000 0.000000 
1 1 1    4   30    2 f   21.641   6.6935   0.4224   5.5494   2.1163   7.7010  -1.4073   8.0039   22.618   9.6464   20.664   9.2823 1.953878 13.38707 
1 1 1    4   30    4 o   22.668   6.5012  -1.3166   5.7144 -15.0541   8.5167   9.9325   7.7068   15.751   7.7585   29.586   10.434 -13.83509 13.00235 
1 1 1    4   30    6 o   25.922   10.424   5.8142   8.2762   5.8142   8.2762  ?   ?    25.922   10.424  ?   ?       ?      ? 
1 1 1    4   30    8 o   30.376   7.5175   11.408   5.6303   11.919   8.3554   10.982   7.6203   30.853   10.866   29.899   10.392 0.9539146 15.03492 
1 1 1    4   30   10 o   37.962   7.2599   19.084   5.6256   17.846   8.8673   19.918   7.2778   36.005   11.165   39.919   9.2829 -3.914501 14.51975 
1 1 1    4   30   12 o   21.319   6.4806   1.0698   4.8116   4.6652   8.0542  -0.9256   6.0000   24.512   10.125   18.126   8.0919 6.385412 12.96118 
1 1 1    4   30   14 o   22.914   6.5597   5.6379   4.6720   2.9604   8.1476   6.9496   5.7027   21.875   9.6279   23.954   8.9120 -2.079494 13.11945 
1 1 1    4   30   16 o   25.988   6.9550   8.9424   4.8135   8.6859   8.6680   9.0568   5.7880   25.786   10.554   26.190   9.0609 -0.4043751 13.91002 
1 1 1    4   30   18 o   16.699   5.6282  -2.5738   4.8895  -3.5265   8.8063  -2.1492   5.8788   17.772   8.5370   15.627   7.3366 2.144389 11.25638 
1 1 1    4   31    1 o   19.024   6.2814  -4.4297   5.8683  -5.7164   7.7636  -2.7148   8.9631   17.642   8.3234   20.405   9.4099 -2.763069 12.56283 
1 1 1    4   31    3 o   23.850   10.327   2.9724   9.0720   2.9724   9.0720  ?   ?    23.850   10.327  ?   ?       ?      ? 
1 1 1    4   31    5 o   20.869   6.5871  -3.2358   5.7908   5.2281   8.9060  -9.4350   7.6220   25.565   10.609   16.174   7.8113 9.391069 13.17423 
1 1 1    4   31    7 o   27.080   7.4297   8.1416   5.7003   8.5624   8.8222   7.8400   7.4686   27.651   10.886   26.509   10.115 1.141994 14.85942 
1 1 1    4   31    9 o   33.415   7.5717   16.239   5.7648   14.987   8.9126   17.140   7.5590   31.700   11.216   35.129   10.174 -3.428242 15.14345 
1 1 1    4   31   11 o   18.530   6.0436  -2.8014   5.1426   2.5681   8.0628  -6.4840   6.6772   21.629   9.5434   15.431   7.4179 6.198002 12.08719 
1 1 1    4   31   13 o   16.761   5.6064  -2.7668   4.9613  -7.5536   8.6695  -0.4357   6.0499   16.540   8.0645   16.983   7.7903 -0.4435501 11.21276 
1 1 1    4   31   15 o   22.844   6.7933   3.5426   4.9841   14.918   9.2975  -1.0447   5.9041   29.152   11.242   16.535   7.6298 12.61664 13.58651 
1 1 1    4   32    0 o   21.903   12.220   9.0287   7.8667   9.0287   7.8667   9.0287   7.8667   21.903   12.220   21.903   12.220 0.000000 0.000000 
1 1 1    4   32    2 o   19.011   6.6137 -12.0400   6.3822   3.2554   13.363 -16.5597   7.2643   24.954   11.501   13.068   6.5341 11.88588 13.22734 
1 1 1    4   32    4 o   18.345   8.5097   0.0000   0.0000  ?   ?   -2.1385   7.4711  ?   ?    18.345   8.5097      ?      ? 
1 1 1    4   32    6 o   18.717   6.4311  -8.4791   6.8527 -12.8400   8.3873   0.2769   11.885   15.160   7.4951   22.275   10.453 -7.114576 12.86215 
1 1 1    4   32    8 o   23.526   6.6574   5.7386   5.7882  -6.0818   8.3981   16.435   7.9889   16.453   8.0056   30.598   10.639 -14.14470 13.31486 
1 1 1    4   32   10 o   22.177   6.8457   5.9993   5.8221   3.6718   9.2108   7.5481   7.5134   21.205   9.6790   23.148   9.6835 -1.943178 13.69135 
1 1 1    4   33    1 o   19.730   6.3491   0.5772   5.5908   3.9483   7.9632  -2.6998   7.8512   21.558   9.5017   17.902   8.4237 3.656450 12.69811 
1 1 1    4   33    3 o   16.350   5.5816  -7.7184   5.5966 -12.8276   7.9121  -2.6024   7.9174   14.561   7.2183   18.139   8.5154 -3.578340 11.16315 
1 1 1    5    0    1 o  225.113   2.1140  506.919   9.5158  506.919   9.5158  506.919   9.5158  225.113   2.1140  225.113   2.1140 -0.000000 0.000000 
1 1 1    5    0    3 o  198.524   1.6691  394.217   6.6263  394.217   6.6263  394.217   6.6263  198.524   1.6691  198.524   1.6691 -0.000000 0.000000 
1 1 1    5    0    5 o  272.355   2.4562  742.030   13.377  742.030   13.377  742.030   13.377  272.355   2.4562  272.355   2.4562 -0.000000 0.000000 
1 1 1    5    0    7 o  402.700   3.5477  1622.55   28.568  1622.55   28.568  1622.55   28.568  402.700   3.5477  402.700   3.5477 0.000000 0.000000 
1 1 1    5    0    9 o   77.737   1.7385   60.526   2.6999   60.526   2.6999   60.526   2.6999   77.737   1.7385   77.737   1.7385 -0.000000 0.000000 
1 1 1    5    0   11 o   73.275   2.8233   53.941   4.1242   53.941   4.1242   53.941   4.1242   73.275   2.8233   73.275   2.8233 0.000000 0.000000 
1 1 1    5    0   13 o  632.633   9.5217  4010.34  120.414  4010.34  120.414  4010.34  120.414  632.633   9.5217  632.633   9.5217 -0.000000 0.000000 
1 1 1    5    0   15 o  396.987   4.5302  1576.99   35.958  1576.99   35.958  1576.99   35.958  396.987   4.5302  396.987   4.5302 0.000000 0.000000 
1 1 1    5    0   17 o  874.895   9.1957  7665.17  160.865  7665.17  160.865  7665.17  160.865  874.895   9.1957  874.895   9.1957 -0.000000 0.000000 
1 1 1    5    0   19 o   17.011   9.2398   4.1339   4.3659   4.1339   4.3659   4.1339   4.3659   17.011   9.2398   17.011   9.2398 0.000000 0.000000 
1 1 1    5    0   21 o   80.831   3.9076   65.819   6.2856   65.819   6.2856   65.819   6.2856   80.831   3.9076   80.831   3.9076 -0.000000 0.000000 
1 1 1    5    0   23 o   20.814   10.471   6.4296   5.3163   6.4296   5.3163   6.4296   5.3163   20.814   10.471   20.814   10.471 -0.000000 0.000000 
1 1 1    5    0   25 o  256.829   5.2066  661.740   26.720  661.740   26.720  661.740   26.720  256.829   5.2066  256.829   5.2066 -0.000000 0.000000 
1 1 1    5    0   27 o  196.157   3.4649  385.607   13.584  385.607   13.584  385.607   13.584  196.157   3.4649  196.157   3.4649 0.000000 0.000000 
1 1 1    5    0   31 o   50.469   8.3397   27.478   7.8198   27.478   7.8198   27.478   7.8198   50.469   8.3397   50.469   8.3397 -0.000000 0.000000 
1 1 1    5    0   33 o   45.421   10.155   23.997   8.0435   23.997   8.0435   23.997   8.0435   45.421   10.155   45.421   10.155 0.000000 0.000000 
1 1 1    5    0   35 o   91.234   3.8939   84.257   7.0772   84.257   7.0772   84.257   7.0772   91.234   3.8939   91.234   3.8939 -0.000000 0.000000 
1 1 1    5    0   37 o   73.613   7.4289   57.184   10.736   57.184   10.736   57.184   10.736   73.613   7.4289   73.613   7.4289 0.000000 0.000000 
1 1 1    5    0   39 f   14.096   9.4003  -0.7610   6.9086  -0.7610   6.9086  -0.7610   6.9086   14.096   9.4003   14.096   9.4003 0.000000 0.000000 
1 1 1    5    0   41 o   31.788   14.364   17.224   9.7504   17.224   9.7504   17.224   9.7504   31.788   14.364   31.788   14.364 0.000000 0.000000 
1 1 1    5    0   43 o   42.179   8.2573   21.183   6.2150   21.183   6.2150   21.183   6.2150   42.179   8.2573   42.179   8.2573 -0.000000 0.000000 
1 1 1    5    1    0 o  258.879   2.3520  670.393   12.175  670.393   12.175  670.393   12.175  258.879   2.3520  258.879   2.3520 0.000000 0.000000 
1 1 1    5    1    2 o  285.949   1.7032  818.863   9.6534  826.058   12.854  809.553   14.620  287.394   2.2362  284.503   2.5695 2.891449 3.406303 
1 1 1    5    1    4 f  177.995   1.2028  317.125   4.2355  318.746   5.6012  314.960   6.4727  178.528   1.5687  177.462   1.8237 1.065613 2.405558 
1 1 1    5    1    6 o  314.600   2.2413  988.419   13.795  998.453   21.969  981.888   17.725  315.902   3.4772  313.298   2.8287 2.604401 4.482524 
1 1 1    5    1    8 o  208.609   1.4935  435.280   6.2310  437.964   8.8290  432.616   8.7950  209.250   2.1097  207.968   2.1145 1.281647 2.986956 
1 1 1    5    1   10 o  114.087   1.7287  130.125   3.9431  133.100   5.6632  127.326   5.4936  115.351   2.4547  112.822   2.4346 2.529831 3.457340 
1 1 1    5    1   12 o  337.364   2.7690  1138.80   18.683  1139.34   26.439  1138.25   26.405  337.445   3.9175  337.283   3.9143 0.1617432 5.537951 
1 1 1    5    1   14 o  397.406   3.1889  1579.55   25.340  1555.99   35.380  1604.36   36.311  394.366   4.4857  400.446   4.5338 -6.079956 6.377829 
1 1 1    5    1   16 o  300.238   2.6310  900.006   15.778  934.559   23.033  869.454   21.658  305.656   3.7678  294.819   3.6732 10.83636 5.261981 
1 1 1    5    1   18 o  455.246   5.1147  2073.34   46.512  2141.67   67.832  2012.70   63.900  462.301   7.3363  448.191   7.1287 14.10989 10.22935 
1 1 1    5    1   20 o  114.580   2.2666  131.363   5.1941  130.504   7.3262  132.230   7.3651  114.204   3.2075  114.957   3.2034 -0.7530518 4.533214 
1 1 1    5    1   22 o  286.464   2.6885  821.021   15.400  809.075   21.522  833.556   22.046  284.331   3.7847  288.598   3.8194 -4.267365 5.377019 
1 1 1    5    1   24 o  263.765   3.1605  698.203   15.867  700.782   19.649  693.365   26.903  264.546   3.7137  262.984   5.1150 1.561554 6.320985 
1 1 1    5    1   26 o  132.792   2.9589  178.278   7.4975  181.561   9.3477  172.358   12.554  134.588   3.4727  130.995   4.7916 3.592712 5.917731 
1 1 1    5    1   28 o  161.387   2.8313  266.873   8.8493  285.525   11.429  238.950   13.983  168.679   3.3878  154.095   4.5373 14.58388 5.662530 
1 1 1    5    1   30 o   76.210   3.5596   54.828   5.0622   48.771   6.0150   69.536   9.3727   69.571   4.3229   82.849   5.6565 -13.27780 7.119224 
1 1 1    5    1   32 o   73.729   3.5552   55.582   4.8237   56.152   5.8037   54.308   8.6745   74.577   3.8911   72.880   5.9513 1.697289 7.110414 
1 1 1    5    1   34 o   26.737   6.3455   7.4459   4.3028   10.389   5.1487   0.6313   7.8349   30.873   8.1987   22.601   9.6873 8.271845 12.69105 
1 1 1    5    1   36 o   24.676   7.0714   1.0282   5.9393  -6.0774   8.1389   9.1224   8.6866   19.001   8.8401   30.350   11.040 -11.34946 14.14280 
1 1 1    5    1   38 f   42.910   7.1635   20.509   6.0438   15.360   7.8247   28.124   9.5158   36.309   10.299   49.512   9.9597 -13.20313 14.32703 
1 1 1    5    1   40 o   40.260   6.5989   20.907   5.2510   24.856   6.3983   12.759   9.1901   48.087   6.6528   32.433   11.398 15.65454 13.19779 
1 1 1    5    1   42 o   22.037   6.4002   3.1318   4.8149  -6.0486   9.3632   6.4322   5.6140   19.620   9.2225   24.453   8.8768 -4.833483 12.80047 
1 1 1    5    1   44 o   35.808   5.5081   17.000   3.8244   16.388   5.6701   17.511   5.1800   34.559   8.2961   37.057   7.2477 -2.497669 11.01612 
1 1 1    5    2    1 o  571.817   2.9833  3269.33   34.102  3211.23   47.370  3331.83   49.133  566.549   4.1806  577.085   4.2570 -10.53589 5.966510 
1 1 1    5    2    3 o  291.296   1.6060  847.317   9.3447  874.589   13.630  823.129   12.836  295.711   2.3046  286.881   2.2372 8.830292 3.211930 
1 1 1    5    2    5 o  203.819   1.5721  416.077   6.2573  412.825   9.9740  418.187   8.0352  203.157   2.4548  204.481   1.9648 -1.323563 3.144225 
1 1 1    5    2    7 o  256.262   1.5873  655.638   8.0235  664.285   12.458  649.508   10.488  257.698   2.4172  254.826   2.0580 2.871628 3.174568 
1 1 1    5    2    9 o  201.569   1.5009  406.137   6.0393  402.238   8.2716  410.587   8.8382  200.535   2.0624  202.603   2.1812 -2.067566 3.001799 
1 1 1    5    2   11 o  167.151   2.5951   0.0000   0.0000  ?   ?   279.476   8.6755  ?   ?   167.151   2.5951      ?      ? 
1 1 1    5    2   13 f  309.179   3.6829  955.388   22.740  978.609   33.218  934.905   31.197  312.706   5.3114  305.653   5.1033 7.053284 7.365756 
1 1 1    5    2   15 o  103.020   2.0421  106.160   4.2072  107.687   5.9471  104.631   5.9527  103.762   2.8658  102.279   2.9100 1.483200 4.084218 
1 1 1    5    2   17 o  140.113   4.1053  196.406   11.504  196.406   11.504  ?   ?   140.113   4.1053  ?   ?       ?      ? 
1 1 1    5    2   19 o  289.908   2.6307  840.878   15.250  851.641   21.818  830.595   21.325  291.721   3.7395  288.096   3.7010 3.624908 5.261305 
1 1 1    5    2   21 o  102.259   3.0682  107.560   6.0141  116.482   7.6871   93.482   9.6559  107.893   3.5624   96.625   4.9966 11.26698 6.136486 
1 1 1    5    2   23 o  214.887   2.9447  464.079   12.110  468.316   15.114  456.478   20.242  216.305   3.4936  213.469   4.7413 2.835297 5.889400 
1 1 1    5    2   25 o   56.997   6.3042   36.030   6.4884   20.198   9.5243   49.741   8.8633   43.685   10.920   70.309   6.3031 -26.62405 12.60830 
1 1 1    5    2   27 o  101.756   3.1226  104.154   6.0661  104.616   7.5396  103.307   10.214  102.138   3.6909  101.374   5.0380 0.7641373 6.245300 
1 1 1    5    2   29 o  216.374   2.9319  460.843   10.389  453.577   11.670  488.599   22.808  212.703   2.7432  220.045   5.1825 -7.342392 5.863768 
1 1 1    5    2   31 o   67.332   3.6010   43.894   4.1152   42.226   4.6684   49.707   8.7150   64.787   3.6029   69.877   6.2359 -5.090439 7.201921 
1 1 1    5    2   33 o   97.893   3.2767   96.127   5.7870   94.783   6.8222   99.577   10.927   96.969   3.5177   98.816   5.5291 -1.846802 6.553307 
1 1 1    5    2   35 o   50.047   5.4486   26.317   4.8195   25.763   5.7224   27.670   8.9390   50.029   5.7191   50.065   9.2759 -0.3545761E-01 10.89723 
1 1 1    5    2   37 o   40.979   6.7082   16.047   5.0431   11.653   5.9214   27.652   9.6230   32.394   8.8791   49.564   10.058 -17.17046 13.41648 
1 1 1    5    2   39 o   20.213   6.4628  -1.2447   4.9407  -1.2583   5.7299  -1.2055   9.7554   17.686   7.9014   22.740   10.229 -5.053354 12.92569 
1 1 1    5    2   41 o   37.202   5.7123   16.187   4.2412   12.085   5.8775   20.643   6.1261   31.402   8.9320   43.001   7.1232 -11.59945 11.42458 
1 1 1    5    2   43 o   28.429   7.0376   10.814   4.7042   11.306   8.8677   10.622   5.5495   28.281   10.964   28.577   8.8265 -0.2958527 14.07524 
1 1 1    5    3    0 o   28.011   2.5205   8.0358   1.3904   8.0358   1.3904   8.0358   1.3904   28.011   2.5205   28.011   2.5205 0.000000 0.000000 
1 1 1    5    3    2 o  210.453   1.3477  443.410   5.6226  446.456   7.4855  439.467   8.5170  211.284   1.7714  209.621   2.0315 1.663513 2.695387 
1 1 1    5    3    4 o  130.580   1.0770  171.740   2.7796  161.706   4.1966  179.581   3.7100  127.157   1.6502  134.003   1.3843 -6.845604 2.153922 
1 1 1    5    3    6 o  269.957   1.6464  731.172   8.8456  754.512   12.046  703.860   13.031  274.650   2.1930  265.263   2.4562 9.387238 3.292749 
1 1 1    5    3    8 o   61.454   0.9986   37.099   1.2159   44.653   1.8602   31.464   1.6067   66.819   1.3920   56.090   1.4322 10.72895 1.997219 
1 1 1    5    3   10 o   55.991   1.4743   30.457   1.4986   29.290   1.7631   33.493   2.8444   54.117   1.6290   57.865   2.4578 -3.748871 2.948609 
1 1 1    5    3   12 o  207.213   2.4621  426.546   9.6893  420.155   11.913  439.035   16.654  204.949   2.9064  209.478   3.9751 -4.529312 4.924256 
1 1 1    5    3   14 o  586.909   4.4673  3447.33   52.432  3483.89   74.855  3412.13   73.464  589.961   6.3440  583.858   6.2913 6.103088 8.934596 
1 1 1    5    3   16 o  350.821   2.9384  1231.23   20.617  1227.99   29.096  1234.49   29.217  350.358   4.1523  351.283   4.1586 -0.9250793 5.876715 
1 1 1    5    3   18 o  204.866   3.1570  419.881   12.935  419.881   12.935  ?   ?   204.866   3.1570  ?   ?       ?      ? 
1 1 1    5    3   20 o  293.709   3.2388  865.290   18.105  869.031   22.420  858.277   30.697  294.676   3.8042  292.742   5.2430 1.933746 6.477698 
1 1 1    5    3   22 o   46.400   5.3120   20.412   4.6651   16.189   5.7576   28.483   7.9599   39.519   7.5546   53.281   7.4697 -13.76173 10.62395 
1 1 1    5    3   24 o  110.596   2.7660  119.064   5.0502  116.509   5.6814  128.681   11.024  107.899   2.6327  113.294   4.8653 -5.394356 5.531983 
1 1 1    5    3   26 o  131.608   2.6859  169.364   5.8209  166.168   6.5464  181.433   12.721  128.822   2.5409  134.393   4.7329 -5.571381 5.371817 
1 1 1    5    3   28 o  135.377   2.7222  185.665   6.7912  188.236   8.1816  179.969   12.177  137.016   2.9856  133.738   4.5527 3.278061 5.444344 
1 1 1    5    3   30 o  157.825   2.6384  249.785   8.3280  249.785   8.3280  ?   ?   157.825   2.6384  ?   ?       ?      ? 
1 1 1    5    3   32 o   78.223   3.2948   61.390   4.3971   60.745   5.0323   63.472   9.0416   77.660   3.2399   78.785   5.7381 -1.124886 6.589638 
1 1 1    5    3   34 o   56.093   4.6005   31.862   4.1791   31.356   4.6831   33.840   9.2600   55.583   4.2127   56.603   8.1799 -1.019253 9.200930 
1 1 1    5    3   36 f   55.523   5.0631   27.828   5.0445   22.866   5.7858   43.553   10.300   46.983   6.1574   64.064   8.0391 -17.08073 10.12621 
1 1 1    5    3   38 o   39.300   7.0827   17.064   5.0933   16.065   5.9248   19.893   9.9700   37.992   8.0439   40.609   11.660 -2.617290 14.16536 
1 1 1    5    3   40 o   30.433   9.1893   10.797   6.0608   10.797   6.0608  ?   ?    30.433   9.1893  ?   ?       ?      ? 
1 1 1    5    3   42 o   22.650   6.6595   3.3267   4.5461   1.7965   5.3632   7.2321   8.5683   19.108   8.0960   26.192   10.576 -7.083996 13.31892 
1 1 1    5    3   44 o   25.986   6.1525   9.8856   4.1237   4.8824   7.1701   12.359   5.0409   21.503   9.2437   30.469   8.1219 -8.965946 12.30494 
1 1 1    5    4    1 o  168.228   1.2666  283.007   4.2612  285.430   6.0752  280.660   5.9785  168.937   1.7981  167.519   1.7844 1.417374 2.533227 
1 1 1    5    4    3 f  119.020   1.3849  142.010   3.2873  130.575   4.6702  153.240   4.6279  114.259   2.0437  123.781   1.8694 -9.521790 2.769709 
1 1 1    5    4    5 o  176.852   1.8343   0.0000   0.0000  ?   ?   312.820   6.4881  ?   ?   176.852   1.8343      ?      ? 
1 1 1    5    4    7 o  238.453   1.5031  570.419   7.1117  554.682   10.674  582.981   9.5369  235.483   2.2664  241.423   1.9751 -5.940659 3.006277 
1 1 1    5    4    9 o  292.767   1.9470  857.486   11.400  863.573   16.072  851.323   16.172  293.813   2.7351  291.720   2.7719 2.092773 3.894088 
1 1 1    5    4   11 f  315.740   2.9382  1003.71   16.050  1009.92   18.552  985.222   32.000  317.744   2.9193  313.735   5.0999 4.008179 5.876325 
1 1 1    5    4   13 o  734.227   7.7538  5404.95  113.841  5328.16  159.193  5485.31  162.860  728.900   10.920  739.553   11.011 -10.65314 15.50758 
1 1 1    5    4   15 o  149.667   2.3869  220.795   6.7742  214.136   8.2868  234.209   11.761  146.320   2.8317  153.013   3.8432 -6.692596 4.773807 
1 1 1    5    4   17 o  190.929   2.3965  357.647   7.6172  352.156   8.6090  377.444   16.347  187.641   2.2940  194.217   4.2084 -6.576965 4.793053 
1 1 1    5    4   19 o  335.968   3.2905  1113.49   18.706  1099.22   21.300  1161.61   39.110  331.443   3.2133  340.492   5.7432 -9.049011 6.580993 
1 1 1    5    4   21 o  197.557   2.5739  398.340   8.7925  406.386   10.198  375.035   17.356  201.557   2.5298  193.557   4.4833 7.999359 5.147821 
1 1 1    5    4   23 o  201.327   2.8734  411.578   11.177  429.623   14.263  382.866   17.992  207.166   3.4425  195.488   4.6017 11.67781 5.746852 
1 1 1    5    4   25 o  100.841   2.9455   97.490   5.2661   92.658   6.0904  111.805   10.483   96.174   3.1664  105.509   4.9677 -9.335083 5.890968 
1 1 1    5    4   27 o  160.906   2.7093  261.699   8.0232  264.681   9.6492  255.020   14.442  162.516   2.9687  159.297   4.5331 3.219788 5.418693 
1 1 1    5    4   29 o   59.420   3.9649   38.356   3.9164   40.839   4.5260   30.955   7.8130   63.747   3.5500   55.093   7.0907 8.654224 7.929724 
1 1 1    5    4   31 o  164.434   2.7114  277.989   7.6759  283.621   8.8884  261.466   15.224  168.105   2.6437  160.762   4.7348 7.342133 5.422889 
1 1 1    5    4   33 o  112.407   3.0051  124.292   5.5965  121.578   6.3077  134.334   12.132  109.964   2.8681  114.850   5.2818 -4.885872 6.010252 
1 1 1    5    4   35 o   52.267   4.8241   23.952   4.1439   21.053   4.5802   37.032   9.7281   45.386   5.0458   59.148   8.2236 -13.76143 9.648239 
1 1 1    5    4   37 o   36.169   6.6053   16.101   4.9975   19.442   5.9007   7.6248   9.3992   43.092   6.8466   29.245   11.298 13.84716 13.21051 
1 1 1    5    4   39 o   48.686   6.2527   28.280   5.2109   29.652   6.1473   24.778   9.8219   52.912   5.8090   44.459   11.074 8.453362 12.50545 
1 1 1    5    4   41 o   26.729   6.9610   5.2054   4.8346   0.4519   5.7166   17.145   9.0599   18.358   8.0724   35.099   11.343 -16.74129 13.92192 
1 1 1    5    4   43 o   18.601   5.9275   0.7823   4.3279   0.9009   5.1244   0.4872   8.0831   17.306   7.6255   19.896   9.0770 -2.589870 11.85498 
1 1 1    5    5    0 o  258.579   2.3966  668.892   12.392  668.892   12.392  668.892   12.392  258.579   2.3966  258.579   2.3966 -0.000000 0.000000 
1 1 1    5    5    2 f  184.559   1.4967  338.939   5.4118  332.223   6.9516  349.272   8.6225  182.254   1.9071  186.864   2.3072 -4.610031 2.993330 
1 1 1    5    5    4 o  205.040   1.5961  422.505   6.4048  410.706   10.090  430.468   8.2888  202.624   2.4899  207.455   1.9977 -4.830200 3.192237 
1 1 1    5    5    6 o  238.707   1.6241  568.808   7.7191  581.964   11.529  558.120   10.392  241.201   2.3900  236.214   2.1997 4.987076 3.248188 
1 1 1    5    5    8 o  144.031   1.6405  207.981   4.7120  199.842   6.8459  215.307   6.4954  141.346   2.4217  146.716   2.2136 -5.370407 3.280945 
1 1 1    5    5   10 o  474.301   3.6236  2247.57   34.311  2318.78   50.359  2185.87   46.873  481.290   5.2317  467.312   5.0152 13.97845 7.247254 
1 1 1    5    5   12 o  872.812   7.8856  7660.42  130.427  7701.17  160.804  7582.06  222.982  876.648   9.1715  868.976   12.830 7.672363 15.77118 
1 1 1    5    5   14 o  368.039   3.3983  1352.60   21.490  1350.06   24.707  1360.50   43.554  367.382   3.3625  368.695   5.9065 -1.313965 6.796612 
1 1 1    5    5   16 o  374.670   3.6786  1398.38   25.548  1387.70   30.749  1422.20   45.908  372.425   4.1281  376.916   6.0900 -4.491150 7.357295 
1 1 1    5    5   18 o  165.959   2.1938  275.494   7.2816  275.494   7.2816  ?   ?   165.959   2.1938  ?   ?       ?      ? 
1 1 1    5    5   20 o  301.516   3.0660  907.561   15.847  905.294   18.197  914.680   32.242  300.812   3.0246  302.220   5.3342 -1.408325 6.132055 
1 1 1    5    5   22 o  194.199   2.6212  379.287   8.5641  380.811   9.7680  374.222   17.807  195.099   2.5033  193.298   4.6060 1.800949 5.242352 
1 1 1    5    5   24 o  264.284   3.1635  703.112   16.095  710.415   20.246  690.573   26.531  266.261   3.8020  262.307   5.0571 3.953033 6.326914 
1 1 1    5    5   26 o  159.424   2.5646  254.359   7.0478  253.889   8.1165  255.799   14.210  159.234   2.5486  159.615   4.4512 -0.3817139 5.129209 
1 1 1    5    5   28 o   89.131   2.9540   83.052   4.4381   86.051   5.1117   73.868   8.9448   92.660   2.7583   85.603   5.2246 7.056984 5.908010 
1 1 1    5    5   30 o   73.433   3.2279   54.157   4.7406   54.157   4.7406  ?   ?    73.433   3.2279  ?   ?       ?      ? 
1 1 1    5    5   32 o  102.874   3.0539  108.783   5.3011  110.214   6.0729  104.199   10.865  104.678   2.9008  101.070   5.3751 3.607887 6.107893 
1 1 1    5    5   34 o   18.351   5.8135  -0.8229   3.7710   0.1297   4.2223  -4.5782   8.3829   16.623   7.1178   20.080   9.1937 -3.456821 11.62699 
1 1 1    5    5   36 o  103.938   3.7885  108.367   7.5834  101.561   9.3998  121.054   12.834   99.699   4.7141  108.178   5.9319 -8.478729 7.576921 
1 1 1    5    5   38 o   50.755   6.0483   30.643   4.5842   32.113   5.1392   24.917   10.141   55.918   4.5953   45.593   11.190 10.32505 12.09651 
1 1 1    5    5   40 o   17.206   7.7376  -1.5717   5.5770  -1.5717   5.5770  ?   ?    17.206   7.7376  ?   ?       ?      ? 
1 1 1    5    5   42 o   23.468   6.8499   5.5945   4.7657   5.1333   5.5463   6.8961   9.3167   21.903   8.6285   25.033   10.641 -3.130018 13.69980 
1 1 1    5    6    1 o  392.356   2.7165  1543.29   20.966  1555.28   27.342  1526.18   32.662  394.239   3.4677  390.473   4.1824 3.765961 5.432963 
1 1 1    5    6    3 o  287.291   1.8671  825.721   10.726  824.046   15.322  827.330   15.019  287.004   2.6693  287.578   2.6113 -0.5738831 3.734173 
1 1 1    5    6    5 o   91.189   1.1833   83.862   2.1192   79.246   3.2761   87.183   2.7788   89.012   1.8402   93.366   1.4881 -4.353851 2.366652 
1 1 1    5    6    7 o  163.836   2.3071   0.0000   0.0000  ?   ?   268.489   7.5596  ?   ?   163.836   2.3071      ?      ? 
1 1 1    5    6    9 f  428.995   3.3154  1841.92   28.445  1822.29   40.229  1861.55   40.225  426.707   4.7139  431.283   4.6634 -4.575531 6.630794 
1 1 1    5    6   11 o  282.760   3.4428  794.455   19.290  839.376   29.677  761.591   25.384  289.624   5.1234  275.896   4.6002 13.72827 6.885561 
1 1 1    5    6   13 o  349.365   3.2528  1211.84   19.472  1203.19   22.329  1239.32   39.788  346.826   3.2191  351.903   5.6533 -5.076782 6.505526 
1 1 1    5    6   15 o  676.238   6.2015  4547.12   77.999  4488.23   94.037  4676.98  139.641  669.515   7.0228  682.960   10.223 -13.44531 12.40293 
1 1 1    5    6   17 o  258.266   2.6412  667.236   13.643  667.236   13.643  ?   ?   258.266   2.6412  ?   ?       ?      ? 
1 1 1    5    6   19 o  134.572   2.3584  176.587   5.1280  173.487   5.7284  189.090   11.506  131.698   2.1748  137.447   4.1855 -5.748383 4.716835 
1 1 1    5    6   21 o  352.182   3.4085  1247.20   20.776  1252.32   24.008  1231.94   41.459  353.754   3.3933  350.609   5.9124 3.145050 6.816917 
1 1 1    5    6   23 o  191.933   2.5699  359.450   8.2580  351.922   9.3433  386.326   17.654  187.532   2.4911  196.334   4.4958 -8.801895 5.139843 
1 1 1    5    6   25 o  158.770   3.3628  253.589   10.595  250.231   15.956  256.237   14.170  157.781   5.0563  159.758   4.4347 -1.976532 6.725509 
1 1 1    5    6   27 o  112.270   2.7173  126.841   5.0804  127.028   5.7678  126.197   10.731  112.594   2.5613  111.946   4.7931 0.6477966 5.434511 
1 1 1    5    6   29 o   84.661   3.2552   69.106   4.4337   67.041   4.9339   77.766   10.106   81.728   3.0185   87.595   5.7683 -5.867447 6.510378 
1 1 1    5    6   31 o   46.168   5.0256   25.053   3.6805   27.785   4.2864   17.386   7.1805   52.433   4.0875   39.903   9.1824 12.53009 10.05114 
1 1 1    5    6   33 o   79.922   3.6356   64.193   4.7455   63.474   5.3356   66.912   10.381   79.325   3.3631   80.519   6.4466 -1.194054 7.271105 
1 1 1    5    6   35 o   62.538   4.6972   43.766   4.6544   46.247   5.2850   35.191   9.8259   67.556   3.9116   57.519   8.5414 10.03674 9.394429 
1 1 1    5    6   37 o   20.846   6.3347   1.4021   4.2362   2.4348   4.7826  -2.3583   9.1263   19.761   7.9334   21.930   9.8781 -2.169325 12.66950 
1 1 1    5    6   39 o   52.886   5.3161   27.625   4.7133   25.188   5.2863   37.072   10.409   48.944   5.4003   56.827   9.1586 -7.882488 10.63219 
1 1 1    5    6   41 o   32.015   6.7911   12.307   4.1645   12.509   4.6224   11.439   9.5973   33.225   7.1606   30.806   11.541 2.419529 13.58227 
1 1 1    5    6   43 o   15.337   5.1801  -2.6502   4.0906  -2.5579   4.8701  -2.8716   7.5381   13.973   6.5922   16.700   7.9923 -2.727730 10.36017 
1 1 1    5    7    0 o  298.996   3.3447  894.597   19.996  894.597   19.996  894.597   19.996  298.996   3.3447  298.996   3.3447 0.000000 0.000000 
1 1 1    5    7    2 o  299.806   2.3695  899.282   14.207  890.871   19.957  907.924   20.229  298.385   3.3441  301.227   3.3578 -2.841644 4.739012 
1 1 1    5    7    4 o  232.337   1.9753  539.402   9.1728  523.594   12.692  556.684   13.271  228.778   2.7740  235.895   2.8130 -7.117035 3.950671 
1 1 1    5    7    6 o  272.302   2.0327  745.392   10.842  723.249   17.029  760.487   14.060  268.874   3.1667  275.730   2.5496 -6.856171 4.065497 
1 1 1    5    7    8 o  260.820   2.6839  685.355   13.266  665.624   22.573  695.767   16.397  257.911   4.3760  263.729   3.1087 -5.818634 5.367854 
1 1 1    5    7   10 o  155.228   2.4392   0.0000   0.0000  ?   ?   240.992   7.5726  ?   ?   155.228   2.4392      ?      ? 
1 1 1    5    7   12 o  627.578   6.6475  3946.89   83.435  3921.59  117.600  3972.53  118.395  625.554   9.3997  629.603   9.4023 -4.049133 13.29505 
1 1 1    5    7   14 o  489.371   5.3189  2397.52   52.050  2361.82   72.806  2434.84   74.440  485.649   7.4958  493.094   7.5482 -7.445129 10.63777 
1 1 1    5    7   16 o  145.721   2.1782  213.705   5.1016  214.577   5.7185  210.307   11.292  146.472   1.9521  144.970   3.8946 1.501740 4.356425 
1 1 1    5    7   18 o  155.008   2.3572  239.439   5.9073  238.756   6.6237  242.096   13.060  154.497   2.1436  155.518   4.1988 -1.020462 4.714336 
1 1 1    5    7   20 o   90.592   2.7067   81.158   3.8260   80.581   4.2366   83.710   8.9090   89.753   2.3601   91.432   4.8719 -1.679329 5.413477 
1 1 1    5    7   22 o  284.216   2.9848  807.470   14.555  805.879   16.724  812.440   29.558  283.763   2.9468  284.669   5.1916 -0.9057922 5.969629 
1 1 1    5    7   24 o  151.539   2.5321  234.151   6.5166  237.829   7.4866  222.651   13.238  154.133   2.4286  148.944   4.4438 5.188965 5.064152 
1 1 1    5    7   26 o   87.684   3.0046   76.712   4.3727   76.288   4.9490   78.223   9.3369   87.250   2.8361   88.118   5.2979 -0.8681412 6.009295 
1 1 1    5    7   28 o   72.231   3.4350   51.678   4.1401   50.890   4.6861   54.479   8.8378   71.183   3.2915   73.279   6.0302 -2.095909 6.870067 
1 1 1    5    7   30 o  139.266   2.6141  194.639   7.2811  194.639   7.2811  ?   ?   139.266   2.6141  ?   ?       ?      ? 
1 1 1    5    7   32 o  162.926   2.8376  275.074   7.9214  281.946   9.1656  254.790   15.746  167.503   2.7360  158.348   4.9721 9.155548 5.675156 
1 1 1    5    7   34 f   22.066   6.4299   2.3793   3.8325   2.1525   4.2920   3.2712   8.5130   18.910   7.5456   25.222   10.413 -6.312275 12.85978 
1 1 1    5    7   36 o   22.167   6.6488   1.3328   5.1234   4.0096   6.0920  -5.1348   9.4694   23.149   9.0640   21.186   9.7300 1.962908 13.29768 
1 1 1    5    7   38 o   52.598   5.6994   27.667   4.7300   25.475   5.2562   37.003   10.847   49.338   5.3267   55.858   10.078 -6.519703 11.39871 
1 1 1    5    7   40 o   19.606   6.2033   0.6019   4.2628   1.2591   4.7530  -2.1008   9.6384   17.872   7.5990   21.339   9.8071 -3.466866 12.40656 
1 1 1    5    7   42 o   44.633   6.5487   21.256   4.4480   18.843   4.8499   34.037   11.160   41.180   5.8887   48.086   11.699 -6.906071 13.09738 
1 1 1    5    8    1 o  197.928   1.7805  391.856   7.0482  389.005   9.9387  394.740   9.9970  197.203   2.5199  198.652   2.5162 -1.448349 3.561069 
1 1 1    5    8    3 o  277.575   2.2520  770.747   12.501  776.042   17.820  765.616   17.541  278.513   3.1992  276.637   3.1704 1.876190 4.503993 
1 1 1    5    8    5 o  370.182   2.8785  1369.43   21.294  1328.26   29.398  1414.87   30.886  364.338   4.0345  376.025   4.1069 -11.68689 5.757023 
1 1 1    5    8    7 o  312.675   3.0671  978.319   18.057  977.929   31.360  978.513   22.086  312.598   5.0160  312.752   3.5309 -0.1539307 6.134122 
1 1 1    5    8    9 o  312.823   3.4055   0.0000   0.0000  ?   ?   978.856   21.306  ?   ?   312.823   3.4055      ?      ? 
1 1 1    5    8   11 o  412.989   4.5360  1706.96   37.455  1720.34   53.713  1694.30   52.257  414.560   6.4783  411.418   6.3508 3.141724 9.072014 
1 1 1    5    8   13 o  770.937   8.0902  5962.09  124.732  5910.40  175.165  6015.27  177.656  767.554   11.411  774.319   11.472 -6.765442 16.18033 
1 1 1    5    8   15 o  271.024   2.8147  743.813   14.257  760.393   17.417  710.135   24.822  275.692   3.1587  266.357   4.6596 9.335297 5.629336 
1 1 1    5    8   17 o  166.365   2.3151  278.527   6.6951  280.168   7.7567  273.734   13.258  167.356   2.3174  165.373   4.0086 1.983749 4.630221 
1 1 1    5    8   19 o  331.957   3.3826  1101.09   20.810  1097.43   25.069  1109.19   37.318  331.149   3.7852  332.766   5.6073 -1.617310 6.765298 
1 1 1    5    8   21 o  116.993   2.5203  133.729   4.6666  131.700   5.1802  142.463   10.749  114.735   2.2575  119.252   4.5068 -4.516762 5.040575 
1 1 1    5    8   23 o  144.088   2.4326  205.395   5.9055  203.181   6.7156  212.946   12.403  142.474   2.3568  145.702   4.2562 -3.228149 4.865190 
1 1 1    5    8   25 o   87.793   3.0128   77.700   4.6194   78.049   5.3641   76.697   9.0876   88.259   3.0388   87.327   5.2032 0.9322815 6.025607 
1 1 1    5    8   27 o   63.060   3.6099   37.953   3.7801   36.358   4.2449   44.064   8.3086   60.174   3.5272   65.947   6.2994 -5.773888 7.219713 
1 1 1    5    8   29 o   31.249   5.6131   12.028   3.5413   14.575   4.0190   3.1793   7.4897   37.945   5.2958   24.553   9.8986 13.39216 11.22618 
1 1 1    5    8   31 o  150.500   2.7129  231.228   7.0810  233.818   8.2106  223.711   13.989  152.538   2.6913  148.461   4.7113 4.077103 5.425817 
1 1 1    5    8   33 o   58.547   4.7832   36.899   4.5124   37.834   5.1053   33.558   9.6475   61.025   4.1830   56.069   8.6033 4.956264 9.566299 
1 1 1    5    8   35 o   34.652   6.8169   10.428   4.3559   7.3125   4.9355   21.406   9.2641   26.213   8.3619   43.092   10.768 -16.87911 13.63375 
1 1 1    5    8   37 o   99.144   3.9301   98.788   7.4383   91.488   9.1030  113.456   12.904   94.271   4.8281  104.017   6.2027 -9.746109 7.860266 
1 1 1    5    8   39 o   17.039   5.5552  -2.6136   4.1200   0.0896   4.6229 -13.0492   9.0832   16.981   7.3626   17.096   8.3206 -0.1142044 11.11037 
1 1 1    5    8   41 o   23.701   7.9937   6.7394   4.4959   6.7394   4.4959  ?   ?    23.701   7.9937  ?   ?       ?      ? 
1 1 1    5    8   43 o   23.645   6.4762   6.3227   3.8049   5.2477   4.3238   10.012   8.0100   21.040   7.7736   26.251   10.360 -5.210424 12.95246 
1 1 1    5    9    0 o  187.456   2.4861  351.624   9.3170  351.624   9.3170  351.624   9.3170  187.456   2.4861  187.456   2.4861 -0.000000 0.000000 
1 1 1    5    9    2 o  304.782   2.4460  929.031   14.905  940.437   21.386  918.257   20.785  306.600   3.4876  302.965   3.4303 3.635071 4.891901 
1 1 1    5    9    4 o   81.550   2.4885   64.215   3.9462   76.349   6.5760   57.386   4.9331   87.359   3.7638   75.741   3.2565 11.61778 4.977076 
1 1 1    5    9    6 o  355.447   5.5530   0.0000   0.0000  ?   ?   1264.42   39.476  ?   ?   355.447   5.5530      ?      ? 
1 1 1    5    9    8 o  595.167   5.4283  3565.41   61.398  3488.33  104.054  3606.59   76.048  590.073   8.8170  600.261   6.3346 -10.18854 10.85665 
1 1 1    5    9   10 o  282.601   2.6918  816.799   13.292  762.006   25.763  836.673   15.516  275.974   4.6677  289.228   2.6823 -13.25482 5.383521 
1 1 1    5    9   12 o  113.009   2.1763  122.438   3.5243  135.467   9.2883  120.247   3.8091  116.366   3.9910  109.653   1.7369 6.713043 4.352576 
1 1 1    5    9   14 o  323.229   5.4307  1046.15   35.107  1046.15   35.107  ?   ?   323.229   5.4307  ?   ?       ?      ? 
1 1 1    5    9   16 f  505.463   4.6413  2531.34   43.789  2479.60   52.867  2644.42   78.156  497.549   5.3127  513.378   7.6120 -15.82880 9.282601 
1 1 1    5    9   18 o   70.747   2.7778   45.103   2.6553   43.497   2.8266   57.156   7.7447   65.945   2.1432   75.550   5.1255 -9.605270 5.555579 
1 1 1    5    9   20 o  251.944   2.8185  641.739   13.164  652.315   15.944  619.090   23.333  255.301   3.1226  248.588   4.6930 6.713470 5.636954 
1 1 1    5    9   22 o  156.849   2.4946  239.482   6.7990  232.680   7.8121  260.724   13.805  152.460   2.5620  161.238   4.2810 -8.778000 4.989113 
1 1 1    5    9   24 o  259.471   3.2587  675.067   16.697  669.343   21.896  683.018   25.809  258.245   4.2395  260.697   4.9500 -2.452148 6.517302 
1 1 1    5    9   26 o  128.872   2.5691  169.113   5.6940  171.498   6.5774  161.982   11.374  130.838   2.5136  126.905   4.4815 3.933037 5.138246 
1 1 1    5    9   28 o   21.648   5.8619   3.6263   3.2521   4.5261   3.6644   0.2884   7.0574   21.621   7.2167   21.676   9.2393 -0.5521202E-01 11.72370 
1 1 1    5    9   30 o   88.297   2.9229   78.432   5.1616   78.432   5.1616  ?   ?    88.297   2.9229  ?   ?       ?      ? 
1 1 1    5    9   32 o   59.290   4.4565   36.553   4.2824   36.729   4.8250   35.899   9.2957   60.199   4.0075   58.381   7.9612 1.818207 8.912922 
1 1 1    5    9   34 o   33.072   6.9556   12.634   4.7720   13.968   5.5456   8.8264   9.3670   35.709   7.9694   30.436   11.402 5.272503 13.91122 
1 1 1    5    9   36 f   53.982   6.2105   35.659   5.5202   40.131   6.5598   24.808   10.218   62.321   5.2629   45.644   11.251 16.67678 12.42091 
1 1 1    5    9   38 o   31.843   7.4840   12.130   5.4315   11.932   6.7338   12.501   9.1889   31.586   9.7161   32.100   11.386 -0.5135078 14.96795 
1 1 1    5    9   40 o   23.107   6.8375   3.0371   4.3731   2.1510   4.8898   6.5778   9.7742   19.151   7.8975   27.064   11.164 -7.912817 13.67494 
1 1 1    5    9   42 o   18.925   5.8666   3.3560   3.7556   3.6494   4.1674   2.0877   8.6648   18.199   7.3643   19.651   9.1343 -1.452301 11.73324 
1 1 1    5   10    1 o  466.696   4.3456  2188.47   38.437  2154.03   65.618  2206.46   47.425  463.817   7.0737  469.575   5.0498 -5.757874 8.691244 
1 1 1    5   10    3 o  684.015   5.0650  4684.15   69.284  4719.71   98.787  4649.71   97.198  686.567   7.1943  681.463   7.1315 5.103394 10.12997 
1 1 1    5   10    5 o  497.598   3.7682  2477.59   37.500  2460.04   52.809  2495.44   53.260  495.821   5.3254  499.375   5.3327 -3.553955 7.536400 
1 1 1    5   10    7 o  317.902   3.1105  1026.62   19.126  946.420   30.624  1077.90   24.488  307.546   4.9787  328.258   3.7301 -20.71121 6.221035 
1 1 1    5   10    9 o  211.370   2.3529  460.083   9.5230  396.113   15.280  500.715   12.177  198.992   3.8392  223.748   2.7212 -24.75522 4.705834 
1 1 1    5   10   11 o   63.483   2.5935   36.870   2.0961   44.957   6.4973   35.931   2.2146   67.026   4.8468   59.939   1.8473 7.087334 5.186924 
1 1 1    5   10   13 o  281.151   2.9430  788.831   14.992  796.475   27.986  785.755   17.754  282.055   4.9611  280.247   3.1675 1.808472 5.886037 
1 1 1    5   10   15 o  169.237   2.3338   0.0000   0.0000  ?   ?   286.502   7.8994  ?   ?   169.237   2.3338      ?      ? 
1 1 1    5   10   17 o   33.033   3.2478   11.684   1.9184   12.925   2.3802   9.3843   3.2408   35.941   3.3113   30.126   5.5883 5.815434 6.495691 
1 1 1    5   10   19 o  297.644   2.4562  886.685   14.620  894.590   20.832  879.012   20.524  298.950   3.4841  296.337   3.4629 2.612610 4.912311 
1 1 1    5   10   21 o  325.190   3.3203  1063.02   20.157  1066.84   24.481  1054.97   35.517  326.289   3.7515  324.091   5.4794 2.197357 6.640580 
1 1 1    5   10   23 o  106.799   2.5905  117.928   4.7320  121.465   5.4753  107.487   9.4062  110.142   2.4856  103.457   4.5459 6.684288 5.181079 
1 1 1    5   10   25 o  133.807   2.5528  171.032   5.7994  163.832   6.5717  196.380   12.331  127.874   2.5696  139.740   4.4119 -11.86613 5.105687 
1 1 1    5   10   27 o   72.416   3.9169   55.423   5.4066   64.095   7.0548   43.080   8.4165   79.745   4.4234   65.087   6.4655 14.65724 7.833822 
1 1 1    5   10   29 o  125.974   2.5487  159.344   6.4214  159.344   6.4214  ?   ?   125.974   2.5487  ?   ?       ?      ? 
1 1 1    5   10   31 o   46.964   5.7512   29.201   4.1170   34.022   4.7367   14.309   8.3249   57.976   4.0850   35.952   10.752 22.02425 11.50231 
1 1 1    5   10   33 o   23.362   6.5614   3.8929   4.2649   4.7066   4.9394   1.5088   8.4547   22.833   8.3227   23.892   10.146 -1.059473 13.12283 
1 1 1    5   10   35 f   41.626   6.4750   17.887   4.5649   16.804   5.1598   21.786   9.7931   40.136   6.4278   43.115   11.242 -2.978424 12.95002 
1 1 1    5   10   37 o   20.943   6.4827   0.9842   4.3334   0.7066   4.8792   2.0208   9.4289   17.848   7.6472   24.039   10.470 -6.190975 12.96532 
1 1 1    5   10   39 o   24.658   7.2128   5.6675   5.4901   5.3864   6.6058   6.2955   9.8721   23.400   9.3531   25.916   10.983 -2.516027 14.42557 
1 1 1    5   10   41 o   14.886   6.7831  -1.3372   4.4842  -1.3372   4.4842  ?   ?    14.886   6.7831  ?   ?       ?      ? 
1 1 1    5   11    0 o  352.306   3.9488  1241.90   27.816  1241.90   27.816  1241.90   27.816  352.306   3.9488  352.306   3.9488 -0.000000 0.000000 
1 1 1    5   11    2 o  543.172   4.0825  2952.63   44.349  2966.72   63.023  2938.80   62.419  544.455   5.7877  541.888   5.7594 2.566162 8.165081 
1 1 1    5   11    4 o  842.459   8.7744   0.0000   0.0000  ?   ?   7110.62  147.841  ?   ?   842.459   8.7744      ?      ? 
1 1 1    5   11    6 o  304.532   3.0328  932.477   17.600  912.217   29.658  943.490   21.866  301.946   4.9111  307.118   3.5598 -5.172363 6.065559 
1 1 1    5   11    8 o  246.588   2.5213  586.516   10.245  646.923   22.534  570.773   11.503  254.285   4.4308  238.891   2.4076 15.39371 5.042665 
1 1 1    5   11   10 o  212.778   2.3177  450.262   8.2951  457.850   17.385  448.026   9.4387  213.908   4.0638  211.647   2.2298 2.261826 4.635332 
1 1 1    5   11   12 o  279.149   3.2149  780.905   17.814  773.226   26.819  786.967   23.830  277.901   4.8253  280.397   4.2494 -2.496490 6.429720 
1 1 1    5   11   14 o  294.246   3.0616  861.333   16.314  879.322   30.562  854.165   19.292  296.318   5.1569  292.174   3.3015 4.144226 6.123187 
1 1 1    5   11   16 o  196.289   1.8392  385.444   7.2200  382.509   10.223  388.366   10.199  195.543   2.6139  197.035   2.5880 -1.492004 3.678384 
1 1 1    5   11   18 o   97.850   1.6581   96.521   3.2174  103.243   4.3764   88.615   4.7461  101.589   2.1540   94.111   2.5215 7.477798 3.316278 
1 1 1    5   11   20 o  253.244   2.1958  641.402   11.110  625.269   15.303  659.385   16.156  249.886   3.0620  256.603   3.1481 -6.716751 4.391588 
1 1 1    5   11   22 o  131.437   2.3735  168.338   5.2303  164.489   5.9188  182.056   11.173  128.183   2.3087  134.691   4.1478 -6.507431 4.747020 
1 1 1    5   11   24 o   40.360   4.4076   12.297   2.8808   9.8807   3.1470   24.795   7.1566   31.314   5.0248   49.405   7.2429 -18.09035 8.815215 
1 1 1    5   11   26 o  111.807   2.6098  127.914   5.0548  130.229   5.8669  121.247   9.9582  113.963   2.5740  109.650   4.5409 4.313072 5.219681 
1 1 1    5   11   28 o  105.036   2.8352  110.137   5.1360  108.987   5.9060  113.704   10.402  104.160   2.8351  105.913   4.9108 -1.752319 5.670397 
1 1 1    5   11   30 o   85.921   3.3141   75.043   4.5697   75.141   5.1204   74.659   10.129   86.432   2.9621   85.411   5.9295 1.020981 6.628233 
1 1 1    5   11   32 o   35.948   6.4893   9.5262   4.3577   4.8295   4.9149   26.791   9.4231   22.944   8.3080   48.951   9.9710 -26.00641 12.97858 
1 1 1    5   11   34 o   24.262   6.8886   2.3624   4.1769   0.8451   4.6422   8.8132   9.5718   18.037   7.5816   30.487   11.504 -12.44980 13.77727 
1 1 1    5   11   36 o   45.479   6.1916   22.351   4.9907   20.986   5.8601   25.956   9.5220   44.385   6.6014   46.572   10.477 -2.187386 12.38326 
1 1 1    5   11   38 o   22.739   6.5552   4.0531   4.2481   4.4925   4.8421   2.5845   8.8517   21.732   8.1868   23.746   10.240 -2.013630 13.11040 
1 1 1    5   11   40 o   21.334   6.5037   3.1606   4.2041   2.6862   4.6920   5.0926   9.4686   18.711   7.7284   23.957   10.463 -5.245901 13.00749 
1 1 1    5   12    1 f  118.236   2.5437   0.0000   0.0000  ?   ?   139.819   6.0153  ?   ?   118.236   2.5437      ?      ? 
1 1 1    5   12    3 o  366.968   2.9247  1347.19   21.465  1344.18   30.371  1350.18   30.342  366.559   4.1427  367.377   4.1296 -0.8178711 5.849379 
1 1 1    5   12    5 o  395.158   3.7739  1563.66   28.232  1559.43   48.469  1565.83   34.733  394.708   6.1399  395.609   4.3898 -0.9014282 7.547739 
1 1 1    5   12    7 o   58.397   3.2543   36.600   3.4932   26.866   5.7637   42.251   4.3917   51.805   5.5628   64.988   3.3788 -13.18323 6.508590 
1 1 1    5   12    9 o  123.237   2.9656  154.473   7.1894  173.002   9.7447  132.340   10.650  131.490   3.7055  114.984   4.6312 16.50584 5.931182 
1 1 1    5   12   11 o  257.917   2.7518  669.055   13.308  656.388   23.191  675.274   16.249  256.047   4.5287  259.786   3.1275 -3.738892 5.503656 
1 1 1    5   12   13 o   76.029   2.8854   58.245   3.1115   57.301   8.0669   58.410   3.3725   75.642   5.3323   76.417   2.2067 -0.7745285 5.770831 
1 1 1    5   12   15 o   62.309   3.5825   36.871   3.2782   41.898   8.4330   35.977   3.5581   64.652   6.5218   59.966   2.9668 4.686214 7.164915 
1 1 1    5   12   17 o  229.543   2.0441  526.939   9.3811  511.600   13.081  543.185   13.461  226.105   2.8926  232.980   2.8890 -6.875259 4.088167 
1 1 1    5   12   19 o   30.599   4.0293   10.281   2.2706   12.045   2.8745   7.3548   3.7027   34.662   4.1465   26.535   6.9099 8.127420 8.058507 
1 1 1    5   12   21 o   48.528   3.7146   25.026   2.6482   25.720   2.9131   21.722   6.3551   50.672   2.8745   46.384   6.8505 4.288059 7.429170 
1 1 1    5   12   23 o  138.102   1.8960  191.145   5.2356  185.798   7.3809  196.561   7.4279  136.155   2.7105  140.049   2.6519 -3.894684 3.791969 
1 1 1    5   12   25 o   99.624   1.8966   98.508   3.6954   94.831   4.7140  104.370   5.9520   97.264   2.4233  101.984   2.9181 -4.719368 3.793110 
1 1 1    5   12   27 o  121.192   3.4486  150.455   8.2365  136.230   12.388  161.726   11.027  115.846   5.3467  126.538   4.3572 -10.69262 6.897219 
1 1 1    5   12   29 o   29.056   6.4348   6.7353   3.4206   5.2000   3.7766   13.744   8.0694   22.658   7.3234   35.454   10.583 -12.79567 12.86953 
1 1 1    5   12   31 o   33.272   5.8912   6.3706   3.9864   0.8528   4.5084   26.146   8.5349   17.842   7.4843   48.702   9.1001 -30.86053 11.78243 
1 1 1    5   12   33 f   42.771   6.2445   22.993   4.2771   25.210   4.8106   14.630   9.3440   49.654   4.8441   35.887   11.511 13.76733 12.48905 
1 1 1    5   12   35 o   20.184   6.2705   0.3484   4.1986   0.6824   4.7504  -0.8441   8.9757   17.882   7.5998   22.486   9.9759 -4.604059 12.54097 
1 1 1    5   12   37 o   28.944   7.0863   8.9401   4.3711   8.7145   4.8923   9.8330   9.7316   27.717   8.2334   30.170   11.536 -2.453156 14.17263 
1 1 1    5   12   39 o   18.761   6.0413  -0.2225   4.0174  -0.0072   4.4395  -1.1962   9.4408   16.177   7.1136   21.346   9.7665 -5.169153 12.08254 
1 1 1    5   12   41 o   22.035   6.5909   2.8389   3.9282   0.2785   4.3247   14.912   9.3909   15.407   6.8743   28.663   11.247 -13.25603 13.18184 
1 1 1    5   13    0 o  325.160   5.2843  1058.61   34.345  1058.61   34.345  1058.61   34.345  325.160   5.2843  325.160   5.2843 -0.000000 0.000000 
1 1 1    5   13    2 o  543.838   5.0659  2946.75   51.727  2916.76   62.938  3009.18   90.804  539.757   5.8302  547.919   8.2863 -8.161682 10.13179 
1 1 1    5   13    4 o  393.041   3.8225  1536.83   28.188  1518.83   34.260  1574.54   49.595  389.576   4.3971  396.505   6.2540 -6.929047 7.645075 
1 1 1    5   13    6 o  112.748   2.8325  127.225   6.2951  127.283   8.2350  127.142   9.7645  112.786   3.6507  112.710   4.3317 0.7638550E-01 5.664902 
1 1 1    5   13    8 o  103.024   2.3722  103.613   4.7034  115.534   7.9808   97.269   5.8219  107.446   3.7139   98.601   2.9522 8.844307 4.744309 
1 1 1    5   13   10 o  179.492   2.3573  329.909   8.0755  295.586   13.224  350.323   10.198  171.854   3.8473  187.130   2.7249 -15.27585 4.714533 
1 1 1    5   13   12 o   56.232   4.4113   31.804   4.9413   29.749   7.1581   33.675   6.8295   54.484   6.5690   57.979   5.8896 -3.495502 8.822631 
1 1 1    5   13   14 o  282.041   2.9980  802.402   15.499  781.158   28.102  811.687   18.580  279.274   5.0312  284.808   3.2618 -5.533539 5.996041 
1 1 1    5   13   16 o  181.574   2.6016  329.423   8.0531  331.396   16.509  328.807   9.2252  181.872   4.5386  181.277   2.5445 0.5949554 5.203162 
1 1 1    5   13   18 o   88.923   1.8457   79.031   3.2776   77.005   4.4905   81.341   4.7948   87.707   2.5600   90.139   2.6596 -2.432121 3.691494 
1 1 1    5   13   20 o  157.642   2.3059  246.113   6.4999  242.578   7.6136  255.617   12.483  155.654   2.4457  159.630   3.9099 -3.976257 4.611825 
1 1 1    5   13   22 o  160.377   1.9641  258.309   6.2635  252.972   9.3216  262.702   8.4571  158.842   2.9342  161.912   2.6116 -3.070084 3.928155 
1 1 1    5   13   24 o   39.257   3.3154   16.004   2.4116   16.859   2.9521   14.288   4.1813   40.951   3.6044   37.563   5.5657 3.388535 6.630872 
1 1 1    5   13   26 o   28.231   4.6689   8.6356   2.4711   9.0831   2.9973   7.6857   4.3666   29.495   5.2711   26.967   7.7079 2.528648 9.337862 
1 1 1    5   13   28 f  117.991   2.5902  139.824   6.1123  139.824   6.1123  ?   ?   117.991   2.5902  ?   ?       ?      ? 
1 1 1    5   13   30 o   51.188   5.0312   29.136   3.9683   30.223   4.4921   25.275   8.4683   54.555   4.1171   47.822   9.1816 6.733120 10.06241 
1 1 1    5   13   32 o   23.118   6.5610   1.2703   3.8595  -0.6054   4.2984   9.0736   8.7673   16.058   7.0308   30.177   11.079 -14.11888 13.12201 
1 1 1    5   13   34 o   41.421   6.2153   19.719   4.4645   20.423   5.1660   17.643   8.8735   44.279   5.8334   38.562   10.977 5.717491 12.43067 
1 1 1    5   13   36 o   19.650   6.0815   0.7624   4.0824   1.4913   4.6729  -1.5873   8.3897   18.337   7.6515   20.962   9.4549 -2.624258 12.16308 
1 1 1    5   13   38 o   16.083   5.3551  -3.4566   3.9250  -1.5577   4.4087 -10.7139   8.6188   15.117   6.8342   17.049   8.2463 -1.932344 10.71019 
1 1 1    5   13   40 o   15.014   7.1376  -2.9485   5.8222  -2.9485   5.8222  ?   ?    15.014   7.1376  ?   ?       ?      ? 
1 1 1    5   14    1 o  333.222   2.7592  1111.08   18.386  1118.30   26.265  1104.15   25.746  334.281   3.9286  332.162   3.8756 2.118469 5.518496 
1 1 1    5   14    3 o  107.860   2.9523   0.0000   0.0000  ?   ?   116.392   6.3687  ?   ?   107.860   2.9523      ?      ? 
1 1 1    5   14    5 o  164.620   2.3548  267.833   7.3802  281.942   12.684  260.612   9.0744  167.842   3.7786  161.398   2.8112 6.443985 4.709638 
1 1 1    5   14    7 o  266.803   2.8674  706.518   14.477  730.886   25.098  694.365   17.724  270.183   4.6446  263.423   3.3641 6.759613 5.734900 
1 1 1    5   14    9 o  109.424   2.2834  124.780   4.3328  109.724   8.3579  130.313   5.0669  104.707   3.9911  114.140   2.2196 -9.433372 4.566765 
1 1 1    5   14   11 o  273.073   2.9548  750.111   15.195  735.272   26.250  757.588   18.634  270.988   4.8434  275.159   3.3860 -4.170074 5.909643 
1 1 1    5   14   13 o  394.770   3.8581  1545.54   27.874  1602.04   51.466  1522.09   33.159  399.656   6.4388  389.884   4.2524 9.771057 7.716246 
1 1 1    5   14   15 o  150.488   2.5053  227.214   6.3326  225.906   13.223  227.603   7.2138  150.154   4.4030  150.822   2.3915 -0.6672363 5.010557 
1 1 1    5   14   17 o   49.433   5.6126   26.066   5.0639   22.069   8.4128   28.337   6.3414   45.796   9.5032   53.070   5.9746 -7.274776 11.22521 
1 1 1    5   14   19 o  102.306   1.8334  104.310   3.7425   96.292   5.0972  113.687   5.5125   98.061   2.5990  106.551   2.5868 -8.490196 3.666898 
1 1 1    5   14   21 o  104.228   1.9390  108.345   4.0283  115.172   6.0059  102.762   5.4311  107.192   2.8015  101.263   2.6817 5.929543 3.878086 
1 1 1    5   14   23 o  151.472   1.8319  229.728   5.5371  225.235   7.5501  234.957   8.1449  149.883   2.5186  153.061   2.6607 -3.177582 3.663712 
1 1 1    5   14   25 o   56.079   2.5901   32.560   2.7615   34.957   3.4863   28.523   4.5240   58.994   2.9548   53.164   4.2547 5.830189 5.180121 
1 1 1    5   14   27 o   53.599   5.5071   26.493   5.4033   45.101   9.7601   18.270   6.4882   65.985   7.3957   41.212   8.1620 24.77231 11.01428 
1 1 1    5   14   29 o   56.871   3.0204   32.785   3.2984   32.545   4.1194   33.213   5.5059   56.710   3.6319   57.031   4.8271 -0.3210144 6.040823 
1 1 1    5   14   31 o   34.235   10.625   0.0000   0.0000  ?   ?    13.215   8.0280  ?   ?    34.235   10.625      ?      ? 
1 1 1    5   14   33 o   42.990   5.9205   20.231   4.2433   20.115   4.8472   20.609   8.7787   44.051   5.5017   41.929   10.485 2.122036 11.84104 
1 1 1    5   14   35 o   34.529   6.7927   14.820   4.7661   15.987   5.7087   12.135   8.6590   37.419   7.8759   31.640   11.069 5.779533 13.58532 
1 1 1    5   14   37 o   30.887   6.1596   12.691   3.9374   14.326   4.4548   6.8509   8.4176   35.778   6.4623   25.996   10.488 9.782286 12.31926 
1 1 1    5   14   39 o   17.461   5.4803   0.8984   3.7407   2.9189   4.1813  -7.2014   8.3717   18.135   7.3611   16.787   8.1209 1.348587 10.96059 
1 1 1    5   15    0 o  138.934   2.9840  193.342   8.2830  193.342   8.2830  193.342   8.2830  138.934   2.9840  138.934   2.9840 -0.000000 0.000000 
1 1 1    5   15    2 f   28.650   5.5257   7.8667   3.5986   13.815   5.2367   2.5448   4.9535   36.451   7.4407   20.848   8.1712 15.60260 11.05139 
1 1 1    5   15    4 o  274.843   2.9546  760.646   15.541  740.139   25.906  772.176   19.424  271.894   4.7640  277.792   3.4962 -5.897980 5.909205 
1 1 1    5   15    6 o  255.297   2.8343  654.248   13.887  645.299   23.085  659.322   17.383  253.895   4.5463  256.699   3.3859 -2.803467 5.668570 
1 1 1    5   15    8 o  186.140   2.3252  350.186   7.7053  338.956   14.646  354.484   9.0606  184.030   3.9793  188.249   2.4065 -4.218369 4.650394 
1 1 1    5   15   10 f   79.466   2.9776   60.801   4.3289   69.194   8.1656   57.521   5.1053   83.118   4.9120   75.815   3.3670 7.303574 5.955199 
1 1 1    5   15   12 o   61.062   3.5560   36.312   3.5089   39.177   7.8828   35.604   3.9185   62.484   6.3079   59.641   3.2851 2.842842 7.112077 
1 1 1    5   15   14 o  231.974   2.7002  540.216   11.288  536.528   21.171  541.681   13.343  231.328   4.5759  232.621   2.8681 -1.292801 5.400418 
1 1 1    5   15   16 o  198.235   2.6083  394.794   9.0787  392.233   17.748  395.702   10.566  197.678   4.4890  198.792   2.6575 -1.113708 5.216664 
1 1 1    5   15   18 o  122.427   2.4728   0.0000   0.0000  ?   ?   150.073   6.0547  ?   ?   122.427   2.4728      ?      ? 
1 1 1    5   15   20 o  101.836   1.8902  103.890   3.8492  102.281   5.3845  105.571   5.5048  101.031   2.6648  102.642   2.6816 -1.610710 3.780455 
1 1 1    5   15   22 o   62.254   2.3931   38.556   2.9642   35.117   3.9565   42.957   4.4755   59.124   3.3459   65.385   3.4224 -6.260693 4.786245 
1 1 1    5   15   24 f  113.924   1.8813  130.069   4.2605  128.557   5.7037  131.979   6.4081  113.198   2.5194  114.651   2.7946 -1.453529 3.762602 
1 1 1    5   15   26 o   49.738   5.8675   27.478   5.3223   22.101   8.7281   30.661   6.7152   44.774   10.002   54.701   6.1381 -9.927334 11.73496 
1 1 1    5   15   28 o   56.027   3.0313   31.678   3.2456   31.132   4.0200   32.700   5.5006   55.469   3.6237   56.584   4.8605 -1.115704 6.062667 
1 1 1    5   15   30 o   34.643   5.1058   12.653   3.2807   11.868   4.0304   14.196   5.6478   33.341   6.2745   35.946   8.0566 -2.604778 10.21166 
1 1 1    5   15   32 o   43.281   5.6313   20.032   3.9748   19.697   4.5062   21.205   8.4370   43.704   5.1554   42.859   10.013 0.8447609 11.26261 
1 1 1    5   15   34 o   82.752   3.7090   74.875   5.6270   80.738   6.9070   63.303   9.7033   88.651   3.8956   76.854   6.3129 11.79737 7.418089 
1 1 1    5   15   36 o   49.718   5.5979   28.779   4.5134   28.796   5.1768   28.728   9.2150   52.049   4.9731   47.387   10.031 4.662182 11.19586 
1 1 1    5   15   38 o   27.130   6.5438   9.9597   4.2495   11.029   4.8831   6.6241   8.6259   29.680   8.0312   24.580   10.334 5.099833 13.08753 
1 1 1    5   16    1 o  216.090   2.2688  466.845   9.8007  478.267   14.132  456.262   13.603  218.634   3.2319  213.547   3.1851 5.087204 4.537649 
1 1 1    5   16    3 o  229.561   2.7418  527.165   12.050  528.230   20.223  526.579   15.004  229.714   4.4018  229.408   3.2702 0.3064575 5.483619 
1 1 1    5   16    5 o   94.554   2.8246   88.923   5.2415   92.348   8.3220   86.670   6.7481   96.046   4.3323   93.062   3.6256 2.984474 5.649229 
1 1 1    5   16    7 o  117.777   2.5503  138.084   5.7386  141.356   9.7256  136.337   7.1078  118.826   4.0924  116.727   3.0446 2.099419 5.100701 
1 1 1    5   16    9 o  137.154   2.9332   0.0000   0.0000  ?   ?   188.247   8.0460  ?   ?   137.154   2.9332      ?      ? 
1 1 1    5   16   11 o  225.061   2.5525  504.297   9.8293  512.874   20.097  501.601   11.269  226.231   4.4417  223.889   2.5167 2.341949 5.105095 
1 1 1    5   16   13 o   98.679   2.6160   94.000   4.3064  104.168   9.3170   91.238   4.8562  101.890   4.5721   95.468   2.5434 6.421150 5.231921 
1 1 1    5   16   15 o   55.751   4.1813   27.626   3.3816   36.944   9.1438   26.150   3.6397   60.432   7.5654   51.071   3.5634 9.360771 8.362598 
1 1 1    5   16   17 o  132.983   2.4057   0.0000   0.0000  ?   ?   177.092   6.3985  ?   ?   132.983   2.4057      ?      ? 
1 1 1    5   16   19 o  139.927   1.9201  196.395   5.3372  194.704   8.0090  197.745   7.1585  139.366   2.8733  140.487   2.5477 -1.121002 3.840185 
1 1 1    5   16   21 o   39.888   3.6340   16.027   2.8930   17.520   4.2192   14.702   3.9745   41.641   5.0661   38.134   5.2113 3.507362 7.267949 
1 1 1    5   16   23 o   75.872   2.2647   57.808   3.4183   57.146   4.5914   58.631   5.1202   75.405   3.0445   76.338   3.3537 -0.9330902 4.529428 
1 1 1    5   16   25 o   90.718   3.8078   82.977   6.6458   87.015   11.134   80.742   8.2834   92.199   6.0378   89.236   4.6413 2.963280 7.615583 
1 1 1    5   16   27 o   56.824   2.9627   32.363   3.2876   30.865   4.1759   34.805   5.3317   55.200   3.7826   58.448   4.5610 -3.248318 5.925428 
1 1 1    5   16   29 o   15.209   4.8557  -1.7444   3.0486  -0.6945   3.7391  -3.8263   5.2652   14.885   6.5370   15.533   7.1818 -0.6486406 9.711369 
1 1 1    5   16   31 o   32.816   5.3697   11.455   3.3339   10.339   4.1207   13.569   5.6726   30.774   6.8707   34.858   8.2540 -4.083408 10.73936 
1 1 1    5   16   33 o   48.732   3.7764   24.992   3.5928   25.137   4.6229   24.769   5.7093   49.177   4.7002   48.286   5.9120 0.8915215 7.552746 
1 1 1    5   16   35 f   35.306   5.8473   17.528   4.1085   21.024   4.7795   7.6342   8.0404   44.329   5.3909   26.283   10.378 18.04629 11.69454 
1 1 1    5   16   37 o   21.554   6.3225   4.1243   3.9547   4.0422   4.4818   4.4128   8.4051   20.056   7.7904   23.052   9.9602 -2.996790 12.64500 
1 1 1    5   17    0 o  220.127   3.3355  485.089   14.677  485.089   14.677  485.089   14.677  220.127   3.3355  220.127   3.3355 -0.000000 0.000000 
1 1 1    5   17    2 o  271.749   3.5616  740.260   19.344  751.539   26.977  728.325   27.751  273.892   4.9248  269.606   5.1466 4.285736 7.123276 
1 1 1    5   17    4 o  426.399   4.7904  1824.62   40.837  1811.91   56.905  1838.12   58.640  424.886   6.6965  427.912   6.8519 -3.025146 9.580774 
1 1 1    5   17    6 o  114.724   2.7461  132.673   6.1678  127.332   9.6703  136.335   8.0081  112.747   4.2885  116.700   3.4311 -3.952950 5.492127 
1 1 1    5   17    8 o  138.177   3.0991   0.0000   0.0000  ?   ?   191.128   8.5644  ?   ?   138.177   3.0991      ?      ? 
1 1 1    5   17   10 o   64.726   3.4803   45.412   3.8444   35.448   7.3256   49.199   4.5163   59.365   6.1699   70.086   3.2219 -10.72057 6.960516 
1 1 1    5   17   12 o   39.468   4.6745   0.0000   0.0000  ?   ?    15.642   3.6899  ?   ?    39.468   4.6745      ?      ? 
1 1 1    5   17   14 o   46.601   4.0400   0.0000   0.0000  ?   ?    21.789   3.7654  ?   ?    46.601   4.0400      ?      ? 
1 1 1    5   17   16 o   71.252   3.3942   52.604   3.7560   48.775   8.5490   53.520   4.1812   69.437   6.1559   73.066   2.8612 -3.628464 6.788353 
1 1 1    5   17   18 o   82.060   3.2445   68.701   4.2065   66.428   9.4653   69.261   4.6957   81.014   5.8417   83.106   2.8252 -2.091446 6.489008 
1 1 1    5   17   20 o   96.883   3.1591   96.365   5.0120   91.547   10.699   97.720   5.6729   95.077   5.6266   98.689   2.8741 -3.612587 6.318171 
1 1 1    5   17   22 o   87.915   3.2764   78.697   4.7335   77.502   10.140   79.031   5.3525   87.168   5.8162   88.661   3.0185 -1.492416 6.552810 
1 1 1    5   17   24 o   54.093   3.9294   30.078   3.9075   30.457   4.7018   29.230   7.0256   54.864   4.2850   53.323   6.5878 1.541058 7.858790 
1 1 1    5   17   26 o   66.096   2.7809   43.736   3.6224   41.186   4.6818   47.540   5.7177   63.786   3.6699   68.407   4.1792 -4.620640 5.561841 
1 1 1    5   17   28 o   20.860   5.5294   2.7785   3.1434   0.6475   3.9683   6.3678   5.1501   16.662   7.0071   25.058   8.5556 -8.395723 11.05879 
1 1 1    5   17   30 o   45.034   4.1405   21.516   3.5507   22.721   4.4762   19.472   5.8312   47.059   4.7559   43.008   6.7792 4.051571 8.281084 
1 1 1    5   17   32 o   19.448   5.3981   2.6032   3.3017   5.1100   4.1218  -1.8853   5.5155   22.074   7.6453   16.823   7.6228 5.251526 10.79621 
1 1 1    5   17   34 f   30.279   5.6094   10.836   3.4125   10.928   4.4641   10.708   5.2930   30.704   7.3552   29.855   8.4712 0.8491459 11.21879 
1 1 1    5   17   36 o   20.880   6.2591   3.1960   3.8572   2.7276   4.3383   4.9636   8.4271   18.391   7.4868   23.368   10.032 -4.977068 12.51812 
1 1 1    5   18    1 o  175.552   2.3464  308.240   8.2336  298.962   11.414  318.307   11.889  172.802   3.3025  178.303   3.3340 -5.501190 4.692779 
1 1 1    5   18    3 o  109.290   3.5542   0.0000   0.0000  ?   ?   119.621   7.7688  ?   ?   109.290   3.5542      ?      ? 
1 1 1    5   18    5 o  121.368   3.4419   0.0000   0.0000  ?   ?   147.545   8.3548  ?   ?   121.368   3.4419      ?      ? 
1 1 1    5   18    7 o   57.662   5.2648   0.0000   0.0000  ?   ?    33.403   6.0716  ?   ?    57.662   5.2648      ?      ? 
1 1 1    5   18    9 o   51.181   4.1648   25.108   3.9152   29.564   7.3791   23.362   4.6189   54.134   6.8156   48.229   4.7886 5.905003 8.329668 
1 1 1    5   18   11 o  111.549   2.5012  126.196   4.9119  121.688   9.4897  127.846   5.7408  110.104   4.3094  112.994   2.5403 -2.890762 5.002437 
1 1 1    5   18   13 o   32.928   5.5710   11.017   3.1657   11.932   6.6933   10.754   3.5929   33.689   9.5157   32.168   5.7963 1.520931 11.14201 
1 1 1    5   18   15 o   97.030   2.7406   98.993   4.4800   86.259   8.9861  103.205   5.1681   92.564   4.8540  101.496   2.5460 -8.931419 5.481169 
1 1 1    5   18   17 o   73.939   3.4379   55.125   4.0255   55.314   9.1112   55.079   4.4872   73.802   6.1727   74.077   3.0288 -0.2751007 6.875754 
1 1 1    5   18   19 o   57.099   4.3670   32.499   4.8654   36.006   7.9507   30.400   6.1517   59.434   6.6886   54.765   5.6165 4.669392 8.734019 
1 1 1    5   18   21 o   89.577   2.7291   79.157   4.7741   72.931   6.0330   89.587   7.8086   85.043   3.5470   94.111   4.1486 -9.067993 5.458231 
1 1 1    5   18   23 o   76.664   2.5675   59.283   3.9361   58.785   5.5077   59.802   5.6273   76.340   3.6073   76.989   3.6546 -0.6487350 5.135066 
1 1 1    5   18   25 o   54.491   3.3804   30.530   3.6508   32.463   4.9502   28.225   5.4058   56.485   4.3819   52.498   5.1486 3.986816 6.760877 
1 1 1    5   18   27 o   90.056   2.4991   81.648   4.4731   78.339   5.9532   85.938   6.7788   88.018   3.3818   92.094   3.6804 -4.076637 4.998188 
1 1 1    5   18   29 o   54.329   3.6427   31.175   3.8401   34.632   5.0577   26.469   5.9008   58.210   4.3444   50.449   5.8483 7.761055 7.285364 
1 1 1    5   18   31 o   60.100   3.2457   37.245   3.8074   36.453   4.8606   38.504   6.1248   59.503   4.0844   60.697   5.0453 -1.194397 6.491362 
1 1 1    5   18   33 o   27.662   5.4517   7.8385   3.2725   3.9630   4.1306   14.372   5.3634   20.245   7.5742   35.080   7.8431 -14.83510 10.90336 
1 1 1    5   18   35 o   23.620   6.4458   4.3558   3.6814   2.1907   4.1370   12.593   8.0693   17.572   7.2574   29.667   10.655 -12.09443 12.89170 
1 1 1    5   18   37 o   19.374   5.5069   2.5872   4.0593   7.2571   4.6171 -13.3126   8.5195   23.711   8.1008   15.037   7.4619 8.674072 11.01377 
1 1 1    5   19    0 o  201.010   3.3599  404.800   13.499  404.800   13.499  404.800   13.499  201.010   3.3599  201.010   3.3599 0.000000 0.000000 
1 1 1    5   19    2 o   50.812   4.9954   25.242   4.9910   32.646   7.8434   20.205   6.4699   56.888   6.8936   44.735   7.2313 12.15348 9.990710 
1 1 1    5   19    4 o   27.289   6.6408   6.0806   4.4894   10.501   6.9632   2.9356   5.8730   32.084   9.8825   22.493   8.8733 9.590462 13.28151 
1 1 1    5   19    6 o   65.557   4.2645   0.0000   0.0000  ?   ?    43.137   5.5913  ?   ?    65.557   4.2645      ?      ? 
1 1 1    5   19    8 o  193.645   2.7028  374.276   10.125  383.236   16.666  369.033   12.747  195.403   4.2646  191.887   3.3216 3.515747 5.405502 
1 1 1    5   19   10 o   86.431   2.7195   73.647   4.3324   78.414   7.9475   71.631   5.1678   88.326   4.4989   84.536   3.0566 3.790825 5.439049 
1 1 1    5   19   12 o   39.998   5.2366   18.870   3.4571   12.230   6.7209   21.259   4.0313   34.018   9.5116   45.978   4.3840 -11.95983 10.47327 
1 1 1    5   19   14 o   88.886   2.9314   80.768   4.2865   77.272   9.1138   81.761   4.8573   87.470   5.2096   90.302   2.6895 -2.831490 5.862901 
1 1 1    5   19   16 o   98.756   2.7853   99.931   4.7124   94.632   9.4336  101.693   5.4398   96.817   4.8719  100.695   2.7011 -3.877876 5.570547 
1 1 1    5   19   18 o  105.704   5.0791  113.200   10.738  113.200   10.738  ?   ?   105.704   5.0791  ?   ?       ?      ? 
1 1 1    5   19   20 o   51.299   5.4000   28.700   5.0821   24.358   8.3068   31.298   6.4248   47.310   9.1039   55.289   5.8102 -7.978935 10.80000 
1 1 1    5   19   22 o   59.938   3.2799   37.071   3.8518   32.997   5.8690   40.154   5.1051   56.889   5.1583   62.987   4.0524 -6.098660 6.559758 
1 1 1    5   19   24 o   38.619   5.1209   16.082   3.8337   13.338   5.5579   18.572   5.2951   34.872   8.1142   42.366   6.2493 -7.494144 10.24179 
1 1 1    5   19   26 o   69.757   3.0293   49.196   4.2113   45.278   5.6758   53.994   6.2814   66.697   4.2549   72.817   4.3131 -6.120201 6.058663 
1 1 1    5   19   28 o   47.627   3.9756   23.342   3.7675   21.563   5.0269   25.621   5.6909   45.610   5.5108   49.644   5.7317 -4.034374 7.951129 
1 1 1    5   19   30 o   77.485   3.7999   61.594   5.8887   61.594   5.8887  ?   ?    77.485   3.7999  ?   ?       ?      ? 
1 1 1    5   19   32 o   23.926   5.1532   3.0887   3.3909  -3.4945   4.2907   14.040   5.5339   13.440   6.3022   34.412   8.1550 -20.97195 10.30637 
1 1 1    5   19   34 o   35.518   6.2669   15.281   3.9567   14.239   4.5307   18.627   8.1220   34.880   6.7350   36.156   10.571 -1.276028 12.53376 
1 1 1    5   19   36 o   26.515   5.4852   8.8062   3.1748   6.0623   4.2030   12.452   4.8447   21.980   7.7099   31.049   7.8044 -9.068569 10.97047 
1 1 1    5   20    1 o   55.247   4.7465   30.717   5.2116   31.564   7.8672   30.055   6.9571   55.898   7.0371   54.595   6.3716 1.303616 9.493038 
1 1 1    5   20    3 o   41.770   5.7528   18.023   4.6138   21.189   6.9970   15.589   6.1370   45.057   8.0554   38.483   8.2152 6.573627 11.50561 
1 1 1    5   20    5 o   61.342   4.3290   38.882   5.1228   34.057   8.1106   42.085   6.6077   58.015   6.9901   64.668   5.1089 -6.653095 8.658074 
1 1 1    5   20    7 o   69.425   3.4350   50.772   4.4416   41.836   7.4366   55.727   5.5378   64.356   5.7777   74.495   3.7169 -10.13860 6.870026 
1 1 1    5   20    9 o  124.468   2.4757  153.250   5.6733  161.133   10.399  149.909   6.7695  126.632   4.1059  122.303   2.7675 4.329323 4.951487 
1 1 1    5   20   11 o   24.617   6.4715   4.8571   4.2505   5.5759   6.2417   4.2355   5.8043   25.597   9.3532   23.636   8.9464 1.961149 12.94295 
1 1 1    5   20   13 o   32.278   5.7229   11.350   3.4819   9.8467   6.4527   11.968   4.1356   30.768   9.5206   33.788   6.3534 -3.019873 11.44588 
1 1 1    5   20   15 o   25.046   6.4287   5.5508   4.1317   3.4959   6.9168   6.6908   5.1518   24.146   9.5965   25.945   8.5570 -1.799608 12.85749 
1 1 1    5   20   17 o   35.399   10.018   13.706   7.4116   13.706   7.4116  ?   ?    35.399   10.018  ?   ?       ?      ? 
1 1 1    5   20   19 o   36.951   6.0583   15.041   3.8566   13.208   8.2365   15.555   4.3646   34.854   10.751   39.047   5.5889 -4.193230 12.11662 
1 1 1    5   20   21 o   58.173   4.6763   32.753   4.6048   39.690   9.8986   30.837   5.2020   61.332   8.0696   55.013   4.7280 6.318974 9.352678 
1 1 1    5   20   23 o   86.813   2.7249   76.387   4.7098   75.639   6.9806   77.013   6.3810   86.368   4.0412   87.259   3.6564 -0.8903809 5.449782 
1 1 1    5   20   25 o   43.380   5.2017   20.361   4.3284   17.631   6.4290   22.624   5.8538   40.057   8.3038   46.702   6.2672 -6.645584 10.40344 
1 1 1    5   20   27 o   49.495   3.9455   25.379   3.9017   24.049   5.3854   26.849   5.6605   48.128   5.5949   50.863   5.5644 -2.735119 7.890906 
1 1 1    5   20   29 o   13.416   4.5722  -7.5835   3.6990 -10.8831   5.2082  -4.2251   5.2544   11.915   5.8946   14.917   6.9910 -3.001871 9.144424 
1 1 1    5   20   31 o   16.620   5.2542  -0.7665   3.5643  -1.3827   4.8607  -0.0496   5.2423   15.824   7.1640   17.415   7.6880 -1.590319 10.50844 
1 1 1    5   20   33 o   20.319   5.9052   3.6201   3.8927   5.3555   4.5106  -1.4444   7.7054   21.680   7.9482   18.958   8.7356 2.722599 11.81037 
1 1 1    5   20   35 o   17.432   5.2429   1.6831   3.3253   3.9102   4.5378  -0.8998   4.8869   19.374   7.7485   15.491   7.0649 3.882185 10.48585 
1 1 1    5   21    0 o  193.193   4.5380  374.971   17.513  374.971   17.513  374.971   17.513  193.193   4.5380  193.193   4.5380 -0.000000 0.000000 
1 1 1    5   21    2 o  100.056   3.1116   97.606   6.0734  114.434   10.008   87.796   7.6412  106.636   4.6927   93.475   4.0873 13.16134 6.223172 
1 1 1    5   21    4 o  117.833   3.3934  136.737   7.8959  121.383   10.222  159.456   12.434  109.831   4.6533  125.834   4.9405 -16.00243 6.786878 
1 1 1    5   21    6 o   84.780   3.3462   72.278   5.6557   73.910   8.3773   70.911   7.6667   85.637   4.8912   83.923   4.5677 1.713753 6.692346 
1 1 1    5   21    8 f   98.712   2.9376   97.547   5.6903  100.985   9.0283   95.281   7.3294  100.087   4.5102   97.338   3.7649 2.749039 5.875100 
1 1 1    5   21   10 o   60.697   3.8253   37.593   4.5744   35.229   6.9717   39.381   6.0617   58.937   5.9146   62.457   4.8527 -3.519855 7.650564 
1 1 1    5   21   12 o   29.323   5.3833   5.5917   3.6393   18.680   6.4848  -0.4257   4.3970   42.003   8.0070   16.643   7.1976 25.36051 10.76651 
1 1 1    5   21   14 o   26.907   6.9300   6.3334   4.8501   4.9479   6.5631   8.0003   7.1992   25.021   9.5008   28.792   10.091 -3.770771 13.85999 
1 1 1    5   21   16 o   83.354   3.2024   72.091   4.7726   66.786   8.8820   74.244   5.6589   80.869   5.4915   85.838   3.2963 -4.968285 6.404892 
1 1 1    5   21   18 o   66.505   4.1065   43.314   4.3995   48.649   9.9757   42.026   4.9019   68.504   7.2812   64.506   3.7996 3.997185 8.212940 
1 1 1    5   21   20 o   89.832   3.6610   80.626   5.3893   86.323   11.804   79.126   6.0576   91.184   6.4727   88.481   3.4231 2.702690 7.322077 
1 1 1    5   21   22 o   25.311   7.0302   3.2256   4.4656   9.5841   9.5632   1.4525   5.0500   31.297   11.561   19.325   8.0020 11.97180 14.06038 
1 1 1    5   21   24 o   20.177   6.0036   0.6328   4.1418   3.4148   6.3421  -1.4360   5.4691   22.859   9.1530   17.496   7.7715 5.363684 12.00721 
1 1 1    5   21   26 o   21.704   6.1730   3.1418   4.0849   3.0193   6.1799   3.2368   5.4437   22.020   8.9452   21.388   8.5093 0.6324120 12.34608 
1 1 1    5   21   28 o   20.307   5.8512   1.6004   4.1831  -5.3168   6.8004   5.8110   5.3056   16.843   7.9043   23.771   8.6295 -6.928192 11.70239 
1 1 1    5   21   30 o   20.823   5.9514   3.6295   3.8377   4.3118   5.4553   2.9610   5.3998   21.521   8.5323   20.125   8.2991 1.395779 11.90274 
1 1 1    5   21   32 o   22.594   6.3284   5.5709   4.2461   6.8281   5.0691   2.6144   7.7732   23.751   8.4534   21.437   9.4199 2.314047 12.65678 
1 1 1    5   21   34 o   43.265   5.9983   21.378   5.1904   21.378   5.1904  ?   ?    43.265   5.9983  ?   ?       ?      ? 
1 1 1    5   22    1 o   31.662   7.2857   10.222   5.2817   10.201   7.4691   10.243   7.4698   31.638   10.303   31.687   10.304 -0.4882240E-01 14.57138 
1 1 1    5   22    3 o   44.662   6.0102   21.093   5.1457   21.835   7.7288   20.501   6.8963   45.295   8.8472   44.030   8.1375 1.264736 12.02047 
1 1 1    5   22    5 o   71.756   3.5339   53.053   4.9292   46.875   7.6726   57.396   6.4322   68.030   5.6391   75.483   4.2607 -7.453712 7.067773 
1 1 1    5   22    7 o   48.013   4.6141   23.528   4.2817   23.138   6.9853   23.763   5.4191   47.586   7.3397   48.441   5.5935 -0.8550072 9.228169 
1 1 1    5   22    9 o   68.699   3.4942   46.770   4.5497   50.717   7.9379   44.839   5.5521   70.702   5.6136   66.695   4.1623 4.007111 6.988350 
1 1 1    5   22   11 o   60.358   3.7768   37.109   4.4592   36.618   7.0555   37.435   5.7543   59.921   5.8873   60.795   4.7325 -0.8741074 7.553616 
1 1 1    5   22   13 o   42.570   4.7343   17.255   3.8035   23.272   6.9172   14.648   4.5536   47.352   7.3041   37.788   6.0253 9.563854 9.468563 
1 1 1    5   22   15 o   25.964   6.4807   5.2794   3.7816   9.7564   7.5195   3.7638   4.3751   30.781   10.338   21.148   7.8183 9.633459 12.96145 
1 1 1    5   22   17 o   35.250   6.8074   13.076   5.9602   0.6923   8.6634   24.204   8.2127   23.579   10.149   46.922   9.0753 -23.34344 13.61473 
1 1 1    5   22   19 o  119.313   3.5718  145.323   8.4631  147.278   12.781  143.797   11.294  119.879   5.3308  118.748   4.7554 1.130859 7.143612 
1 1 1    5   22   21 o   74.699   4.6605   56.813   6.8396   65.585   10.990   51.268   8.7382   79.123   6.9446   70.274   6.2173 8.849945 9.321044 
1 1 1    5   22   23 f   51.340   6.4952   29.262   5.4078   28.908   11.325   29.367   6.1549   49.444   11.633   53.237   5.7806 -3.793575 12.99048 
1 1 1    5   22   25 o   41.327   7.4761   20.491   6.0626   20.405   10.050   20.540   7.6017   40.531   11.729   42.122   9.2737 -1.591446 14.95218 
1 1 1    5   22   27 o   26.024   7.1151   6.2711   5.4608   2.4116   8.3471   9.1590   7.2204   23.470   10.027   28.577   10.097 -5.107553 14.23028 
1 1 1    5   22   29 o   24.428   6.6152   6.3031   4.5222   7.1854   5.7559   4.8803   7.3096   25.150   9.0022   23.706   9.6955 1.443651 13.23038 
1 1 1    5   22   31 o   20.131   5.5312   0.1483   4.3342   9.4347   5.5687 -14.1223   6.9031   27.058   8.8965   13.204   6.5748 13.85391 11.06231 
1 1 1    5   23    0 o   81.295   5.7950   67.598   9.3258   67.598   9.3258   67.598   9.3258   81.295   5.7950   81.295   5.7950 -0.000000 0.000000 
1 1 1    5   23    2 o   42.129   6.7630   18.923   5.5052   17.446   7.1658   21.050   8.6002   40.227   9.1159   44.031   9.9927 -3.804333 13.52603 
1 1 1    5   23    4 o   29.739   6.2398   9.2022   4.4421   2.5267   6.7509   14.299   5.8991   22.980   9.3447   36.497   8.2714 -13.51677 12.47953 
1 1 1    5   23    6 o   96.320   3.2813   93.814   6.3123   95.566   9.2062   92.259   8.6716   97.143   4.7384   95.497   4.5403 1.646652 6.562526 
1 1 1    5   23    8 o   45.672   5.1768   21.442   4.6984   22.973   7.1424   20.274   6.2380   47.040   7.5919   44.305   7.0399 2.734909 10.35361 
1 1 1    5   23   10 o   35.811   5.9851   13.341   4.0265   16.044   7.0653   12.041   4.9002   38.194   9.3189   33.428   7.5129 4.765797 11.97021 
1 1 1    5   23   12 o   97.455   2.9843   97.907   5.3161   91.450   9.5621  100.795   6.3956   94.846   5.0409  100.063   3.1958 -5.217514 5.968554 
1 1 1    5   23   14 o   16.345   5.3238  -3.5639   3.9438  -9.2818   7.1946  -1.1078   4.7153   16.200   7.7661   16.491   7.2843 -0.2905731 10.64766 
1 1 1    5   23   16 o   26.854   6.2795   7.9360   4.1099   0.3348   8.3936   10.333   4.7136   22.960   9.9374   30.748   7.6795 -7.787464 12.55892 
1 1 1    5   23   18 o   27.758   6.4183   8.4910   4.4138   0.3918   8.5378   11.445   5.1564   23.201   10.032   32.314   8.0087 -9.112671 12.83651 
1 1 1    5   23   20 o   35.835   11.708   14.504   9.6442   14.504   9.6442  ?   ?    35.835   11.708  ?   ?       ?      ? 
1 1 1    5   23   22 o   36.733   7.3040   13.146   4.8812   22.152   10.390   10.595   5.5294   42.784   11.777   30.682   8.6431 12.10196 14.60803 
1 1 1    5   23   24 o   26.170   8.6417   0.0000   0.0000  ?   ?    7.6945   5.2543  ?   ?    26.170   8.6417      ?      ? 
1 1 1    5   23   26 o   26.568   7.0567   6.8524   4.5627   8.2833   9.2676   6.3946   5.2419   28.592   11.183   24.544   8.6102 4.048212 14.11343 
1 1 1    5   23   28 o   23.723   6.3646   5.5438   4.1106   5.6891   6.4678   5.4453   5.3241   24.238   9.3702   23.208   8.6158 1.029402 12.72918 
1 1 1    5   23   30 o   29.785   6.8473   12.709   4.9740   8.1806   7.8399   15.760   6.4350   25.267   10.152   34.303   9.1915 -9.035402 13.69463 
1 1 1    5   24    1 o   44.327   9.6438   21.657   8.3113   21.657   8.3113  ?   ?    44.327   9.6438  ?   ?       ?      ? 
1 1 1    5   24    3 o   23.452   9.7304   2.2066   7.4909   2.2066   7.4909  ?   ?    23.452   9.7304  ?   ?       ?      ? 
1 1 1    5   24    5 o   23.443   6.1198   2.7805   4.5151  -5.7780   6.8831   9.2447   5.9820   17.377   8.1020   29.509   9.1741 -12.13140 12.23953 
1 1 1    5   24    7 o   24.604   6.5679   3.8763   4.4473   8.4625   7.2061   1.0548   5.6521   29.190   10.109   20.018   8.3879 9.172009 13.13579 
1 1 1    5   24    9 o   44.415   5.4910   20.655   4.5252   21.629   7.7341   20.147   5.5801   44.559   8.9935   44.270   6.3024 0.2891083 10.98194 
1 1 1    5   24   11 o   18.470   5.8929  -4.9626   4.6359   1.6984   7.4807  -9.1157   5.9069   22.868   9.6188   14.073   6.8105 8.794499 11.78576 
1 1 1    5   24   13 o   93.703   3.2429   88.517   5.5353   91.820   10.281   87.169   6.5686   94.566   5.4360   92.840   3.5376 1.725716 6.485704 
1 1 1    5   24   15 o   30.628   6.5227   10.549   4.2476   7.6161   7.8023   11.784   5.0638   28.397   10.449   32.860   7.8097 -4.463114 13.04535 
1 1 1    5   24   17 o   34.609   6.9055   12.380   4.4557   15.998   9.0855   11.234   5.1128   37.289   11.249   31.929   8.0125 5.360443 13.81102 
1 1 1    5   24   19 o   58.177   5.7487   38.334   5.2163   33.421   10.904   39.791   5.9401   54.037   10.463   62.317   4.7660 -8.279575 11.49749 
1 1 1    5   24   21 f   22.029   8.3910   0.0000   0.0000  ?   ?    4.1848   5.1328  ?   ?    22.029   8.3910      ?      ? 
1 1 1    5   24   23 o   18.044   5.9547  -3.3478   4.5343  -4.1225   9.2591  -3.1034   5.2006   20.577   9.5176   15.512   7.1587 5.065354 11.90935 
1 1 1    5   24   25 o   28.899   7.1540   9.9971   4.7252   8.7768   10.036   10.345   5.3559   28.379   11.451   29.419   8.5783 -1.040581 14.30801 
1 1 1    5   24   27 o   31.388   6.7348   13.447   4.7122   8.0345   9.3315   15.300   5.4594   26.874   10.967   35.903   7.8204 -9.028778 13.46962 
1 1 1    5   24   29 o   19.322   6.1393   1.5885   4.8380   5.4769   7.7504  -0.8939   6.1927   21.840   9.5020   16.804   7.7766 5.036100 12.27857 
1 1 1    5   25    0 o   11.241   8.1224 -12.1381   8.3345 -12.1381   8.3345 -12.1381   8.3345   11.241   8.1224   11.241   8.1224 -0.000000 0.000000 
1 1 1    5   25    2 o   59.096   8.5028   0.0000   0.0000  ?   ?    36.818   10.050  ?   ?    59.096   8.5028      ?      ? 
1 1 1    5   25    4 o   52.582   9.8728   0.0000   0.0000  ?   ?    30.556   10.000  ?   ?    52.582   9.8728      ?      ? 
1 1 1    5   25    6 o   42.984   8.0306   0.0000   0.0000  ?   ?    20.043   6.6475  ?   ?    42.984   8.0306      ?      ? 
1 1 1    5   25    8 o   57.717   5.7622   0.0000   0.0000  ?   ?    34.322   6.6515  ?   ?    57.717   5.7622      ?      ? 
1 1 1    5   25   10 o   50.321   6.0469   0.0000   0.0000  ?   ?    26.135   6.0857  ?   ?    50.321   6.0469      ?      ? 
1 1 1    5   25   12 o   28.424   8.8762   0.0000   0.0000  ?   ?    8.6834   5.5915  ?   ?    28.424   8.8762      ?      ? 
1 1 1    5   25   14 o   64.564   4.7044   0.0000   0.0000  ?   ?    42.589   6.0748  ?   ?    64.564   4.7044      ?      ? 
1 1 1    5   25   16 o   56.300   4.9909   0.0000   0.0000  ?   ?    32.498   5.6197  ?   ?    56.300   4.9909      ?      ? 
1 1 1    5   25   18 o   45.567   5.9509   21.707   4.5477   25.389   9.4276   20.590   5.1917   46.678   10.371   44.456   5.8392 2.222210 11.90172 
1 1 1    5   25   20 o   30.528   7.1179   10.796   4.6911   10.870   9.2526   10.771   5.4424   30.644   11.362   30.412   8.5774 0.2322788 14.23584 
1 1 1    5   25   22 o   39.983   6.7282   20.993   4.9765   12.766   10.335   23.476   5.6781   32.845   12.032   47.121   6.0250 -14.27658 13.45642 
1 1 1    5   25   24 o   30.923   7.2092   10.318   4.6154   18.011   9.3516   7.8400   5.3067   36.104   11.509   25.741   8.6847 10.36273 14.41849 
1 1 1    5   25   26 o   33.293   7.1675   15.428   4.9393   15.237   9.9034   15.492   5.6986   31.408   11.733   35.178   8.2364 -3.770187 14.33492 
1 1 1    5   25   28 o   27.720   9.6865   0.0000   0.0000  ?   ?    12.518   6.6289  ?   ?    27.720   9.6865      ?      ? 
1 1 1    5   26    1 o   34.878   7.9192   13.302   6.1735   11.840   8.0200   15.429   9.6715   32.867   10.676   36.888   11.699 -4.020512 15.83846 
1 1 1    5   26    3 o   41.392   6.9128   19.160   5.7385   25.421   8.3030   13.434   7.9401   48.123   8.9610   34.661   10.528 13.46179 13.82554 
1 1 1    5   26    5 o   50.177   6.1283   27.682   5.8667   20.481   8.3605   34.667   8.2343   42.720   9.9596   57.634   7.1436 -14.91490 12.25659 
1 1 1    5   26    7 o   38.079   7.4988   16.513   6.0444   20.122   8.3770   12.593   8.7300   42.280   10.042   33.878   11.139 8.402740 14.99760 
1 1 1    5   26    9 o   46.846   6.6324   24.506   6.1278   37.081   8.9366   13.347   8.4185   59.279   7.5377   34.413   10.915 24.86574 13.26489 
1 1 1    5   26   11 o   21.573   6.4952   1.1592   4.8100  -0.3929   7.9825   2.0439   6.0270   21.929   9.5915   21.217   8.7610 0.7119007 12.99043 
1 1 1    5   26   13 o   38.758   6.4847   17.294   4.8396   14.273   8.5159   18.735   5.8817   35.287   10.941   42.228   6.9641 -6.941139 12.96939 
1 1 1    5   26   15 o   50.844   5.0209   25.373   4.7177   33.145   8.9189   22.354   5.5590   55.419   8.0468   46.269   6.0072 9.149193 10.04182 
1 1 1    5   26   17 f   50.998   5.5814   28.617   5.0564   29.430   9.2059   28.266   6.0509   50.219   9.5113   51.777   5.8432 -1.558872 11.16278 
1 1 1    5   26   19 o   43.606   6.3872   22.156   4.7759   21.499   9.5739   22.374   5.5106   41.296   11.277   45.915   6.0008 -4.619255 12.77446 
1 1 1    5   26   21 o   25.172   6.8280   6.7442   4.8435   2.2718   9.1359   8.4928   5.7124   23.461   10.261   26.883   9.0106 -3.421598 13.65593 
1 1 1    5   26   23 o   23.557   6.8226   2.8475   4.6639   9.6274   9.0260   0.3779   5.4475   28.879   11.090   18.235   7.9500 10.64337 13.64525 
1 1 1    5   26   25 o   25.296   7.0149   8.0314   5.5227   2.5704   9.1079   11.207   6.9451   22.136   9.9235   28.457   9.9176 -6.321232 14.02974 
1 1 1    5   26   27 o   21.764   6.6706   3.9375   5.6571  -2.9080   9.8203   7.3375   6.9208   19.610   9.2975   23.918   9.5680 -4.308645 13.34127 
1 1 1    5   27    0 o   20.298   12.272   5.1611   8.9440   5.1611   8.9440   5.1611   8.9440   20.298   12.272   20.298   12.272 -0.000000 0.000000 
1 1 1    5   27    2 o   68.103   4.8685   48.598   6.5499   48.104   10.034   48.964   8.6461   67.553   7.4266   68.652   6.2971 -1.098541 9.736939 
1 1 1    5   27    4 o   33.721   7.5434   11.986   6.1132   18.920   8.7892   5.4892   8.5084   40.581   10.682   26.861   10.654 13.71961 15.08689 
1 1 1    5   27    6 o   36.132   7.5259   14.519   5.8942   18.818   8.7133   10.892   8.0032   40.530   10.621   31.735   10.665 8.794317 15.05182 
1 1 1    5   27    8 o   17.230   5.8104 -12.4959   5.9704  -3.5673   7.9758 -23.8762   9.0045   19.958   9.0814   14.501   7.2507 5.456560 11.62086 
1 1 1    5   27   10 o   27.254   7.4639   6.1573   6.0064   9.7600   8.3005   2.1974   8.7023   30.278   10.813   24.230   10.292 6.048279 14.92783 
1 1 1    5   27   12 o   35.221   6.6077   11.887   4.8414   23.679   8.4364   6.0971   5.9117   45.463   9.5784   24.978   9.1050 20.48506 13.21544 
1 1 1    5   27   14 o   26.145   7.0095   5.0532   4.8288   12.214   8.7884   1.9564   5.7793   32.007   11.156   20.284   8.4894 11.72333 14.01893 
1 1 1    5   27   16 o   25.311   6.3117   6.7941   4.5612  -3.0800   8.5817   10.682   5.3847   20.334   9.3068   30.288   8.5284 -9.954416 12.62340 
1 1 1    5   27   18 o   25.170   6.9035   6.0788   4.6250   5.3136   9.0317   6.3508   5.3845   25.904   10.712   24.437   8.7109 1.466999 13.80690 
1 1 1    5   27   20 o   26.735   6.3909   8.7045   4.6485  -2.2166   9.4005   12.239   5.3481   21.305   9.7468   32.166   8.2690 -10.86093 12.78186 
1 1 1    5   27   22 o   34.357   7.3284   17.342   5.7751   12.159   8.9831   20.994   7.5397   29.006   11.085   39.708   9.5884 -10.70226 14.65690 
1 1 1    5   27   24 o   22.786   6.4400   7.6873   5.0954  -1.2046   9.3457   11.449   6.0783   18.663   8.9239   26.909   9.2877 -8.245949 12.88009 
1 1 1    5   28    1 o   43.189   7.4383   21.812   6.3370   21.612   9.5478   21.970   8.4720   42.699   11.085   43.680   9.9213 -0.9814606 14.87655 
1 1 1    5   28    3 o   22.095   6.7764  -0.7550   5.8009  -6.0303   8.2720   4.3498   8.1372   18.955   8.8547   25.236   10.260 -6.280766 13.55273 
1 1 1    5   28    5 o   34.216   8.4049   12.105   6.8488   8.3392   8.4866   19.139   11.598   28.937   10.851   39.495   12.839 -10.55832 16.80989 
1 1 1    5   28    7 o   21.950   6.8260  -0.3084   5.8032   0.4718   8.3678  -1.0312   8.0550   22.609   9.8550   21.291   9.4476 1.318134 13.65206 
1 1 1    5   28    9 o   21.448   6.6671   0.0639   5.5185  -0.2519   7.9860   0.3525   7.6344   21.460   9.4796   21.435   9.3776 0.2569962E-01 13.33420 
1 1 1    5   28   11 o   26.252   7.3331   6.3159   5.8361   9.2446   8.0022   2.9880   8.5301   28.672   10.579   23.832   10.158 4.840324 14.66611 
1 1 1    5   28   13 o   36.252   8.6921   16.209   6.9236   15.820   7.9541   17.427   14.065   35.968   10.443   36.536   13.898 -0.5677490 17.38412 
1 1 1    5   28   15 o   25.361   6.9517   5.1143   4.9677   10.494   8.3063   2.1186   6.1985   29.935   10.804   20.788   8.7504 9.146914 13.90333 
1 1 1    5   28   17 o   26.917   6.7555   8.6341   5.0439   1.3022   8.7259   12.313   6.1812   22.305   9.8736   31.529   9.2227 -9.223429 13.51095 
1 1 1    5   28   19 o   24.030   6.8397   3.5070   4.5764   13.792   9.1859   0.1115   5.2780   30.804   11.338   17.256   7.6537 13.54809 13.67940 
1 1 1    5   28   21 o   25.331   7.0551   6.8590   4.5082   14.439   9.6014   4.7151   5.1060   29.819   11.442   20.842   8.2573 8.976763 14.11027 
1 1 1    5   28   23 f   22.634   6.8531   5.0721   5.0662   7.8740   9.5899   3.9875   5.9667   24.748   10.665   20.519   8.6089 4.228373 13.70620 
1 1 1    5   29    0 o   18.470   11.635   3.5525   8.8511   3.5525   8.8511   3.5525   8.8511   18.470   11.635   18.470   11.635 -0.000000 0.000000 
1 1 1    5   29    2 o   37.398   7.3396   17.356   5.9253   11.837   8.5351   22.491   8.2323   31.425   10.990   43.372   9.7309 -11.94695 14.67919 
1 1 1    5   29    4 o   23.839   7.1020   3.4200   5.7726   3.8241   8.4303   3.0633   7.9210   24.343   10.224   23.335   9.8604 1.007992 14.20404 
1 1 1    5   29    6 o   21.163   6.8611  -3.7627   6.2930  -6.6532   7.8393   1.4757   10.553   17.668   8.3437   24.659   10.894 -6.991327 13.72227 
1 1 1    5   29    8 o   32.229   7.8172   12.656   6.2320   15.176   8.0504   8.8868   9.8447   35.186   10.584   29.273   11.507 5.913282 15.63434 
1 1 1    5   29   10 o   42.372   6.4007   21.103   5.2233   18.522   8.3959   22.733   6.6715   38.973   10.524   45.771   7.2880 -6.798397 12.80141 
1 1 1    5   29   12 f   21.348   6.3348   2.8394   4.6119  -0.2386   7.6253   4.6148   5.7912   20.353   9.1033   22.342   8.8120 -1.988447 12.66968 
1 1 1    5   29   14 o   23.524   6.4562   5.2586   4.5766  -1.2978   8.5223   7.9155   5.4253   20.877   9.4669   26.170   8.7812 -5.293083 12.91242 
1 1 1    5   29   16 o   19.544   6.3964  -2.3022   5.9428  -4.8737   8.1810   0.5708   8.6472   18.014   8.5150   21.075   9.5473 -3.060932 12.79283 
1 1 1    5   29   18 o   36.752   8.0168   20.531   6.4746   20.894   9.3018   20.190   9.0178   36.956   11.430   36.548   11.244 0.4080467 16.03356 
1 1 1    5   29   20 o   19.997   6.1310   3.5138   4.8499  -5.1800   9.5133   6.5668   5.6375   17.833   8.6322   22.160   8.7088 -4.327156 12.26207 
1 1 1    5   30    1 o   22.800   6.8780   0.4038   5.7601   7.1188   8.6463  -4.9542   7.7234   27.229   10.758   18.372   8.5722 8.856829 13.75598 
1 1 1    5   30    3 o   29.788   8.5262   6.6307   7.2497   2.6213   8.5276   17.083   13.768   23.607   10.112   35.969   13.731 -12.36211 17.05248 
1 1 1    5   30    5 o   23.062   7.1161   1.4364   6.4277   5.3613   8.0563  -5.4377   10.662   24.914   10.182   21.210   9.9437 3.703192 14.23224 
1 1 1    5   30    7 o   25.842   7.5909   5.0525   6.4052   0.7131   8.0949   12.319   10.475   21.194   9.4318   30.491   11.896 -9.297829 15.18173 
1 1 1    5   30    9 o   23.705   6.9898   4.3455   5.4641   4.5733   8.3583   4.1755   7.2208   24.286   10.189   23.124   9.5713 1.161745 13.97956 
1 1 1    5   30   11 o   24.833   6.9741   5.4505   4.9788   8.5767   8.4658   3.7975   6.1559   27.697   10.718   21.969   8.9267 5.727617 13.94822 
1 1 1    5   30   13 o   29.876   6.9710   12.579   4.9254   9.8672   8.4237   13.988   6.0715   27.071   10.643   32.682   9.0054 -5.610224 13.94205 
1 1 1    5   30   15 o   20.799   6.4262   2.1660   4.5922   7.0503   8.6359   0.2404   5.4224   24.382   10.299   17.215   7.6887 7.166491 12.85249 
1 1 1    5   30   17 o   22.744   6.5570   7.3007   4.7873   4.2069   8.6794   8.6535   5.7393   21.151   9.5743   24.337   8.9615 -3.186710 13.11390 
1 1 1    5   31    0 o   21.365   13.874   4.4760   13.727   4.4760   13.727   4.4760   13.727   21.365   13.874   21.365   13.874 0.000000 0.000000 
1 1 1    5   31    2 o   24.917   10.664   0.0000   0.0000  ?   ?    3.9040   9.4684  ?   ?    24.917   10.664      ?      ? 
1 1 1    5   31    4 o   25.908   7.3773   6.7241   5.7910   8.1870   9.0372   5.7049   7.5432   27.299   10.928   24.518   9.9135 2.780039 14.75455 
1 1 1    5   31    6 o   22.204   6.7746   3.1094   5.5318   6.2886   8.1209   0.3571   7.5559   24.429   10.133   19.979   8.9942 4.450640 13.54922 
1 1 1    5   31    8 o   17.788   5.9253  -4.4054   5.5435  -7.8251   8.0118  -1.2646   7.6782   16.537   7.9902   19.040   8.7517 -2.503855 11.85059 
1 1 1    5   31   10 o   22.548   6.8368   4.3796   5.4543   5.3329   8.4614   3.7018   7.1344   23.514   10.073   21.582   9.2471 1.932407 13.67361 
1 1 1    5   31   12 o   17.245   5.7077  -0.8595   4.8920  -4.8161   8.5247   1.0832   5.9735   16.960   8.2030   17.530   7.9386 -0.5695801 11.41531 
1 1 1    5   31   14 o   18.831   6.1526  -0.3235   5.0202   2.3287   9.0558  -1.5002   6.0319   21.118   9.6274   16.545   7.6637 4.573513 12.30521 
1 1 1    5   32    1 o   19.721   6.3893  -0.8161   6.0106   4.1505   7.6505  -8.8254   9.7154   21.813   9.4646   17.630   8.5856 4.182585 12.77854 
1 1 1    5   32    3 o   27.018   7.6222   11.353   6.1683   11.562   9.6869   11.210   7.9998   26.975   11.118   27.061   10.429 -0.8673477E-01 15.24442 
1 1 1    5   32    5 o   19.110   6.4840  -2.7395   6.7874  -6.2113   8.5086   3.3350   11.255   16.599   8.0708   21.620   10.150 -5.021139 12.96793 
1 1 1    5   32    7 o   15.630   5.4514  -9.1754   5.7351  -2.6163   9.1093 -13.4827   7.3817   18.018   8.6618   13.243   6.6216 4.774385 10.90287 
1 1 1    5   32    9 o   34.804   10.482   0.0000   0.0000  ?   ?    18.627   7.8931  ?   ?    34.804   10.482      ?      ? 
1 1 1    6    0    0 o   98.156   1.8751   96.456   3.6781   96.456   3.6781   96.456   3.6781   98.156   1.8751   98.156   1.8751 0.000000 0.000000 
1 1 1    6    0    2 o  272.326   2.1660  741.838   11.796  741.838   11.796  741.838   11.796  272.326   2.1660  272.326   2.1660 -0.000000 0.000000 
1 1 1    6    0    4 o  283.877   2.2515  806.125   12.781  806.125   12.781  806.125   12.781  283.877   2.2515  283.877   2.2515 0.000000 0.000000 
1 1 1    6    0    6 o   21.428   4.6184   5.1831   1.7353   5.1831   1.7353   5.1831   1.7353   21.428   4.6184   21.428   4.6184 0.000000 0.000000 
1 1 1    6    0    8 o  667.229   5.7141  4456.50   76.240  4456.50   76.240  4456.50   76.240  667.229   5.7141  667.229   5.7141 -0.000000 0.000000 
1 1 1    6    0   10 o  497.411   5.4086  2476.44   53.792  2476.44   53.792  2476.44   53.792  497.411   5.4086  497.411   5.4086 -0.000000 0.000000 
1 1 1    6    0   12 o   49.477   2.7197   24.703   2.6742   24.703   2.6742   24.703   2.6742   49.477   2.7197   49.477   2.7197 0.000000 0.000000 
1 1 1    6    0   14 o  470.828   5.2287  2218.34   49.223  2218.34   49.223  2218.34   49.223  470.828   5.2287  470.828   5.2287 -0.000000 0.000000 
1 1 1    6    0   16 o   22.768   11.066   7.6694   5.8598   7.6694   5.8598   7.6694   5.8598   22.768   11.066   22.768   11.066 -0.000000 0.000000 
1 1 1    6    0   18 o   30.641   8.9223   11.501   4.7414   11.501   4.7414   11.501   4.7414   30.641   8.9223   30.641   8.9223 0.000000 0.000000 
1 1 1    6    0   20 o  148.790   3.2471  221.759   9.6526  221.759   9.6526  221.759   9.6526  148.790   3.2471  148.790   3.2471 0.000000 0.000000 
1 1 1    6    0   22 o  179.806   3.3339  323.764   11.980  323.764   11.980  323.764   11.980  179.806   3.3339  179.806   3.3339 0.000000 0.000000 
1 1 1    6    0   24 o  136.075   3.4432  185.673   9.3573  185.673   9.3573  185.673   9.3573  136.075   3.4432  136.075   3.4432 0.000000 0.000000 
1 1 1    6    0   26 o   18.520   10.317   4.8078   5.5952   4.8078   5.5952   4.8078   5.5952   18.520   10.317   18.520   10.317 0.000000 0.000000 
1 1 1    6    0   30 f  124.128   3.5940  154.873   8.9057  154.873   8.9057  154.873   8.9057  124.128   3.5940  124.128   3.5940 0.000000 0.000000 
1 1 1    6    0   32 f   30.220   13.064   13.617   8.0765   13.617   8.0765   13.617   8.0765   30.220   13.064   30.220   13.064 0.000000 0.000000 
1 1 1    6    0   34 o  153.152   5.2843  238.344   16.144  238.344   16.144  238.344   16.144  153.152   5.2843  153.152   5.2843 0.000000 0.000000 
1 1 1    6    0   36 o   14.426   9.9072  -4.1089   8.7643  -4.1089   8.7643  -4.1089   8.7643   14.426   9.9072   14.426   9.9072 0.000000 0.000000 
1 1 1    6    0   38 o   30.688   10.286   12.622   5.6179   12.622   5.6179   12.622   5.6179   30.688   10.286   30.688   10.286 0.000000 0.000000 
1 1 1    6    0   40 o   11.463   7.8820  -2.6778   5.5841  -2.6778   5.5841  -2.6778   5.5841   11.463   7.8820   11.463   7.8820 0.000000 0.000000 
1 1 1    6    0   42 o   12.644   8.9639  -6.4128   8.7002  -6.4128   8.7002  -6.4128   8.7002   12.644   8.9639   12.644   8.9639 -0.000000 0.000000 
1 1 1    6    1    1 o  254.217   1.4502  646.283   7.3721  652.856   10.527  639.958   10.327  255.485   2.0603  252.949   2.0413 2.535843 2.900309 
1 1 1    6    1    3 o   97.834   1.1370   95.541   2.1023   96.294   3.6318   95.162   2.5781   98.121   1.8507   97.546   1.3215 0.5743790 2.274059 
1 1 1    6    1    5 o  134.697   1.0531  181.472   2.8247  181.637   3.8224  181.273   4.1926  134.765   1.4182  134.628   1.5571 0.1368103 2.106109 
1 1 1    6    1    7 o  391.307   2.1151  1530.61   16.542  1566.30   23.933  1497.97   22.890  395.668   3.0244  386.946   2.9578 8.722504 4.230300 
1 1 1    6    1    9 o  477.964   2.5513  2285.70   24.388  2274.63   34.327  2296.97   34.656  476.797   3.5998  479.132   3.6165 -2.334229 5.102678 
1 1 1    6    1   11 o  334.746   2.6436  1120.68   17.695  1137.85   25.341  1104.34   24.720  337.247   3.7570  332.246   3.7201 5.001617 5.287186 
1 1 1    6    1   13 o  217.750   1.9478  469.276   8.1353  491.513   13.738  457.267   10.096  221.675   3.0987  213.824   2.3608 7.851547 3.895550 
1 1 1    6    1   15 o  324.660   2.7907  1052.80   18.101  1021.48   24.904  1087.87   26.356  319.551   3.8967  329.768   3.9961 -10.21683 5.581468 
1 1 1    6    1   17 o   97.472   2.3162   94.972   4.5135   91.765   6.2824   98.393   6.4887   95.773   3.2798   99.171   3.2715 -3.398880 4.632462 
1 1 1    6    1   19 o  206.414   2.3281  426.121   9.6083  435.598   13.785  417.167   13.399  208.644   3.3035  204.183   3.2812 4.461090 4.656127 
1 1 1    6    1   21 o  407.051   3.3797  1658.39   27.506  1681.51   39.499  1636.63   38.325  409.799   4.8193  404.302   4.7396 5.497284 6.759432 
1 1 1    6    1   23 o  266.579   3.7692  712.645   20.090  709.537   28.739  715.616   28.094  266.001   5.4020  267.158   5.2579 -1.156494 7.538399 
1 1 1    6    1   25 o   70.459   3.3358   49.795   4.6964   52.894   6.7575   46.899   6.5318   72.581   4.6551   68.337   4.7792 4.244278 6.671617 
1 1 1    6    1   27 o  127.565   4.9848   0.0000   0.0000  ?   ?   163.894   12.718  ?   ?   127.565   4.9848      ?      ? 
1 1 1    6    1   29 o  111.991   3.6149  125.801   8.0646  141.486   11.991  112.845   10.898  118.328   5.0668  105.655   5.1572 12.67289 7.229742 
1 1 1    6    1   31 o   47.595   5.7656   26.649   4.9775   38.772   6.7285   11.997   7.3973   61.749   5.4483   33.441   10.163 28.30758 11.53119 
1 1 1    6    1   33 f   76.445   4.4735   60.340   6.7986   53.379   9.6737   67.133   9.5566   71.935   6.7239   80.956   5.9023 -9.021309 8.946988 
1 1 1    6    1   35 o  130.804   3.2060  168.482   7.5294  161.713   8.7979  187.011   14.556  126.516   3.4770  135.092   5.3873 -8.575539 6.411910 
1 1 1    6    1   37 o   42.238   6.9297   19.278   5.7720   13.189   7.4339   28.521   9.1591   34.044   10.156   50.433   9.4302 -16.38833 13.85939 
1 1 1    6    1   39 o   24.241   6.8152   5.2644   4.7394   6.1509   5.5809   2.9716   8.9757   24.292   8.8474   24.191   10.369 0.1015759 13.63031 
1 1 1    6    1   41 o   22.805   6.2314   4.9377   4.1664   7.2195   5.7256   2.3697   6.0742   25.143   8.9805   20.468   8.6412 4.674662 12.46278 
1 1 1    6    1   43 o   17.323   5.6784  -2.6343   4.1005   5.5901   7.8417  -5.7295   4.8106   22.079   9.5812   12.568   6.0974 9.511427 11.35679 
1 1 1    6    2    0 o   30.694   2.7034   9.6407   1.6351   9.6407   1.6351   9.6407   1.6351   30.694   2.7034   30.694   2.7034 0.000000 0.000000 
1 1 1    6    2    2 o  464.138   3.0197  2162.21   26.474  2138.17   45.559  2174.47   32.530  462.111   4.9295  466.164   3.4892 -4.053558 6.039370 
1 1 1    6    2    4 f  294.079   1.7622  866.476   10.290  853.504   15.448  876.825   13.798  292.091   2.6443  296.067   2.3302 -3.976501 3.524493 
1 1 1    6    2    6 o  360.909   2.1278  1303.02   15.180  1304.41   23.323  1302.00   19.994  361.062   3.2297  360.756   2.7712 0.3062439 4.255650 
1 1 1    6    2    8 o  211.971   1.4254  447.710   5.9441  458.625   9.3362  440.270   7.7082  214.132   2.1800  209.810   1.8370 4.321838 2.850769 
1 1 1    6    2   10 o  206.031   1.5529  424.569   6.3965  424.920   8.9233  424.198   9.1740  206.119   2.1646  205.943   2.2273 0.1762085 3.105874 
1 1 1    6    2   12 o  639.276   3.9012  4089.75   49.878  4089.22   70.395  4090.28   70.684  639.235   5.5062  639.317   5.5281 -0.8142090E-01 7.802398 
1 1 1    6    2   14 o  294.813   2.3175  870.278   13.285  873.277   16.929  865.469   21.436  295.484   2.8646  294.142   3.6437 1.341492 4.634976 
1 1 1    6    2   16 o  384.545   4.4702  1480.51   34.379  1468.64   48.368  1492.62   48.874  382.989   6.3145  386.102   6.3291 -3.113403 8.940403 
1 1 1    6    2   18 o  217.760   2.3067  474.433   10.046  469.603   14.131  479.369   14.285  216.639   3.2614  218.880   3.2631 -2.240860 4.613497 
1 1 1    6    2   20 o  409.406   3.3835  1677.90   27.703  1690.40   39.474  1665.77   38.887  410.906   4.8033  407.906   4.7667 3.000549 6.767050 
1 1 1    6    2   22 o  241.536   3.0524  581.478   13.931  575.940   17.059  592.564   24.136  239.872   3.5559  243.199   4.9622 -3.326691 6.104706 
1 1 1    6    2   24 o  200.687   2.9957  400.937   11.322  395.344   13.805  412.431   19.790  198.653   3.4747  202.722   4.8811 -4.069244 5.991488 
1 1 1    6    2   26 o  211.387   4.9358  449.065   20.867  449.065   20.867  ?   ?   211.387   4.9358  ?   ?       ?      ? 
1 1 1    6    2   28 o  115.991   3.6469  135.083   8.4601  135.083   8.4601  ?   ?   115.991   3.6469  ?   ?       ?      ? 
1 1 1    6    2   30 o   83.624   4.1451   70.798   6.9142   63.902   9.5609   78.358   10.011   79.330   6.0261   87.918   5.6933 -8.587814 8.290157 
1 1 1    6    2   32 o   75.987   3.4346   56.052   4.4553   53.781   5.0658   63.806   9.3613   73.037   3.4680   78.938   5.9296 -5.900848 6.869229 
1 1 1    6    2   34 o   82.957   3.9025   70.715   5.7459   70.706   6.7343   70.739   11.017   83.469   4.0340   82.445   6.6817 1.024529 7.804972 
1 1 1    6    2   36 o   72.442   4.4407   52.223   5.6395   49.889   6.4986   59.341   11.349   69.904   4.6482   74.980   7.5679 -5.075996 8.881412 
1 1 1    6    2   38 o   27.711   8.9609   8.4772   5.6539   8.4772   5.6539  ?   ?    27.711   8.9609  ?   ?       ?      ? 
1 1 1    6    2   40 o   28.097   7.4405   7.5363   5.0942   6.0426   5.9285   11.752   9.9594   24.502   9.0925   31.692   11.780 -7.189749 14.88097 
1 1 1    6    2   42 o   26.088   6.3193   8.7999   4.0725   6.6665   6.1058   10.510   5.4660   23.707   9.1168   28.469   8.7531 -4.762140 12.63853 
1 1 1    6    3    1 o  188.812   1.2894  355.947   4.7987  360.154   7.4683  352.989   6.2625  189.757   1.9679  187.866   1.6667 1.891449 2.578854 
1 1 1    6    3    3 o  238.018   1.6916  572.293   7.6851  547.665   12.829  586.077   9.5978  233.973   2.7416  242.064   1.9825 -8.090454 3.383267 
1 1 1    6    3    5 o  356.374   2.0989  1273.15   14.829  1251.13   22.403  1290.31   19.784  353.615   3.1677  359.134   2.7544 -5.518707 4.197708 
1 1 1    6    3    7 o  288.374   1.7749  830.756   10.086  838.204   15.701  825.524   13.160  289.466   2.7120  287.283   2.2904 2.182922 3.549791 
1 1 1    6    3    9 o  431.317   2.5210  1847.72   21.321  1928.40   33.980  1795.33   27.382  439.007   3.8701  423.627   3.2318 15.38007 5.042038 
1 1 1    6    3   11 o  613.218   4.5694  3759.51   55.979  3664.27   77.028  3866.10   81.493  605.009   6.3658  621.428   6.5569 -16.41888 9.138724 
1 1 1    6    3   13 o  376.630   2.4423  1418.52   18.394  1445.25   26.273  1392.83   25.761  380.109   3.4560  373.152   3.4518 6.957214 4.884555 
1 1 1    6    3   15 o  226.747   2.8002  516.399   11.960  508.183   20.673  520.533   14.663  225.371   4.5864  228.123   3.2139 -2.751968 5.600370 
1 1 1    6    3   17 o  102.715   2.2895  105.552   4.7011  101.249   6.6122  109.950   6.6851  100.597   3.2865  104.832   3.1885 -4.235207 4.579012 
1 1 1    6    3   19 o  344.179   2.9776  1185.62   20.496  1171.47   28.838  1200.07   29.134  342.104   4.2148  346.255   4.2071 -4.151062 5.955185 
1 1 1    6    3   21 o  243.430   3.0276  596.028   14.147  603.382   17.735  583.160   23.458  245.543   3.6113  241.316   4.8605 4.226151 6.055231 
1 1 1    6    3   23 o  161.207   3.3829  259.488   10.858  270.697   16.277  250.503   14.574  164.318   4.9529  158.097   4.6091 6.220795 6.765720 
1 1 1    6    3   25 o   46.593   10.062   22.978   9.1101   22.978   9.1101  ?   ?    46.593   10.062  ?   ?       ?      ? 
1 1 1    6    3   27 o  199.585   2.7646  396.381   9.2520  393.222   10.509  407.273   19.511  198.084   2.6526  201.085   4.8515 -3.000275 5.529296 
1 1 1    6    3   29 o  173.460   2.6926  301.112   7.9157  299.744   9.0405  305.606   16.386  172.890   2.6145  174.030   4.7079 -1.140198 5.385128 
1 1 1    6    3   31 o   64.391   4.3695   47.841   4.6894   54.332   5.5609   31.863   8.7250   73.386   3.7888   55.397   7.8750 17.98884 8.739019 
1 1 1    6    3   33 o   64.582   4.2957   43.552   4.4244   44.042   4.9642   41.659   9.7565   66.016   3.7599   63.149   7.7250 2.866787 8.591391 
1 1 1    6    3   35 o   87.115   3.6949   76.494   5.2834   75.613   5.9520   79.771   11.474   86.516   3.4398   87.715   6.5403 -1.198631 7.389750 
1 1 1    6    3   37 o   32.031   7.0689   10.655   4.3087   10.072   4.8088   13.029   9.7028   30.125   7.8885   33.937   11.732 -3.812675 14.13783 
1 1 1    6    3   39 o   45.367   6.3330   22.810   5.0889   21.469   5.9657   26.393   9.7517   44.590   6.6895   46.144   10.755 -1.554161 12.66596 
1 1 1    6    3   41 o   21.209   6.4149   1.6705   4.4416   0.5786   5.2825   4.3048   8.2051   18.190   7.8782   24.228   10.126 -6.037848 12.82982 
1 1 1    6    3   43 o   31.146   6.7552   14.547   4.3703   13.099   5.2419   17.848   7.9144   30.353   8.3693   31.938   10.606 -1.585089 13.51042 
1 1 1    6    4    0 o  398.378   3.0299  1587.74   24.137  1587.74   24.137  1587.74   24.137  398.378   3.0299  398.378   3.0299 -0.000000 0.000000 
1 1 1    6    4    2 o  331.422   1.9665  1099.81   12.913  1092.09   19.619  1105.70   17.152  330.386   2.9691  332.458   2.5795 -2.072479 3.933099 
1 1 1    6    4    4 o  164.897   1.1185  271.944   3.6864  272.067   5.3086  271.830   5.1230  164.933   1.6093  164.862   1.5537 0.7104492E-01 2.236953 
1 1 1    6    4    6 o  506.796   2.8987  2573.64   29.111  2547.15   44.152  2594.01   38.719  504.458   4.3762  509.135   3.8024 -4.677582 5.797342 
1 1 1    6    4    8 o  222.902   1.3630  496.720   6.0718  502.099   8.7745  491.779   8.4106  224.058   1.9581  221.745   1.8965 2.313522 2.725932 
1 1 1    6    4   10 o  124.482   1.4842  155.046   3.6121  155.302   4.6443  154.654   5.7467  124.614   1.8635  124.351   2.3107 0.2634125 2.968461 
1 1 1    6    4   12 o  548.453   3.3860  3005.16   37.104  3107.09   53.970  2913.80   51.094  557.256   4.8425  539.651   4.7340 17.60437 6.772060 
1 1 1    6    4   14 o  521.609   3.6604  2723.77   37.322  2728.81   47.975  2716.04   59.398  522.255   4.5931  520.964   5.7008 1.290955 7.320855 
1 1 1    6    4   16 o  615.875   6.6394  3799.67   81.781  3799.67   81.781  ?   ?   615.875   6.6394  ?   ?       ?      ? 
1 1 1    6    4   18 o  282.482   3.1711  799.051   17.071  799.380   21.148  798.435   28.919  282.616   3.7415  282.347   5.1211 0.2691650 6.342295 
1 1 1    6    4   20 o  273.362   3.1944  742.981   16.424  733.331   20.003  762.945   28.773  270.704   3.6947  276.019   5.2122 -5.314209 6.388827 
1 1 1    6    4   22 o   37.118   6.4788   14.153   4.6622   13.332   5.8727   15.553   7.6672   35.694   8.3639   38.541   9.8966 -2.847122 12.95752 
1 1 1    6    4   24 o  189.626   5.0010  361.129   18.966  361.129   18.966  ?   ?   189.626   5.0010  ?   ?       ?      ? 
1 1 1    6    4   26 o   73.377   3.5489   54.056   4.5565   53.963   5.2887   54.324   8.9758   73.354   3.6049   73.401   6.1142 -0.4748535E-01 7.097840 
1 1 1    6    4   28 o   16.221   6.7399   0.6690   3.6022   0.6690   3.6022  ?   ?    16.221   6.7399  ?   ?       ?      ? 
1 1 1    6    4   30 o   50.408   4.6647   25.162   3.7863   24.644   4.2263   27.270   8.5223   49.429   4.2752   51.388   8.2921 -1.958916 9.329310 
1 1 1    6    4   32 o   65.409   4.1567   44.937   4.8641   46.593   5.7845   40.939   8.9872   67.862   4.2620   62.956   7.1378 4.906231 8.313365 
1 1 1    6    4   34 o   60.446   7.9878   0.0000   0.0000  ?   ?    38.637   9.6566  ?   ?    60.446   7.9878      ?      ? 
1 1 1    6    4   36 o   25.520   6.4938   6.3101   4.4632   9.0595   5.2047  -1.3292   8.6757   28.810   8.4743   22.230   9.8420 6.580772 12.98761 
1 1 1    6    4   38 o   18.531   6.0885  -2.3840   4.1629  -2.0818   4.5757  -3.8357   10.028   15.192   6.9035   21.870   10.031 -6.678020 12.17704 
1 1 1    6    4   40 o   31.080   7.3705   11.229   4.8681   10.628   5.5640   13.192   10.053   29.901   8.7513   32.258   11.862 -2.356564 14.74093 
1 1 1    6    4   42 o   32.668   7.0430   12.755   4.6741   9.5378   5.5179   20.927   8.7945   27.230   8.8558   38.107   10.954 -10.87650 14.08604 
1 1 1    6    5    1 o  408.284   2.1962  1667.83   17.934  1665.40   25.336  1670.27   25.389  407.986   3.1050  408.582   3.1069 -0.5960693 4.392473 
1 1 1    6    5    3 o  122.246   1.2295  151.954   2.8711  140.740   4.7401  158.452   3.6083  118.622   1.9980  125.871   1.4333 -7.249489 2.458928 
1 1 1    6    5    5 o  284.032   1.6140  806.828   9.1665  812.253   13.113  801.645   12.819  284.965   2.3008  283.099   2.2640 1.865814 3.227904 
1 1 1    6    5    7 o  191.119   1.2356  364.802   4.7196  349.602   6.5359  381.365   6.8226  186.965   1.7479  195.274   1.7469 -8.308655 2.471198 
1 1 1    6    5    9 o  546.985   4.0939  2992.28   44.756  2927.68   61.953  3062.79   64.728  540.822   5.7277  553.149   5.8509 -12.32684 8.187761 
1 1 1    6    5   11 o  731.337   4.9450  5369.51   71.259  5443.35   93.449  5266.93  110.148  737.438   6.3361  725.237   7.5939 12.20026 9.890081 
1 1 1    6    5   13 o  362.996   2.6520  1315.08   18.774  1304.66   23.975  1331.58   30.187  361.156   3.3192  364.837   4.1370 -3.681335 5.303916 
1 1 1    6    5   15 f  687.217   5.9395  4728.40   81.635  4728.40   81.635  ?   ?   687.217   5.9395  ?   ?       ?      ? 
1 1 1    6    5   17 o  349.978   3.3640  1224.53   20.210  1222.74   23.227  1230.11   41.000  349.567   3.3223  350.389   5.8506 -0.8222351 6.728092 
1 1 1    6    5   19 o  279.083   3.0555  796.583   16.251  840.865   20.448  720.648   26.777  289.886   3.5269  268.281   4.9904 21.60522 6.110931 
1 1 1    6    5   21 o  416.883   3.8876  1756.68   28.257  1772.53   32.819  1711.25   55.558  420.779   3.8998  412.987   6.7264 7.792023 7.775154 
1 1 1    6    5   23 o   86.347   3.1816   74.663   5.4945   74.663   5.4945  ?   ?    86.347   3.1816  ?   ?       ?      ? 
1 1 1    6    5   25 o  153.373   3.3398  236.165   10.241  241.829   14.718  230.849   14.259  155.152   4.7432  151.594   4.7031 3.557281 6.679634 
1 1 1    6    5   27 o  159.493   2.6150  260.167   7.1409  264.845   8.2400  246.056   14.311  162.592   2.5340  156.395   4.5753 6.197021 5.230095 
1 1 1    6    5   29 o   52.150   5.0077   31.347   3.8486   33.585   4.3394   23.099   8.3314   57.789   3.7545   46.511   9.2851 11.27808 10.01546 
1 1 1    6    5   31 o   35.415   6.6367   13.838   4.6982   14.229   5.9630   13.198   7.6295   36.157   8.3992   34.674   10.278 1.482399 13.27347 
1 1 1    6    5   33 o  126.982   3.0953  157.442   6.8878  150.879   7.9323  177.557   13.887  122.281   3.2435  131.684   5.2728 -9.403824 6.190559 
1 1 1    6    5   35 o   81.552   3.9955   65.715   5.7295   62.768   6.6105   74.614   11.487   78.566   4.2070   84.538   6.7940 -5.971886 7.991052 
1 1 1    6    5   37 o   45.323   6.3850   23.515   4.5701   23.948   5.1183   21.813   10.149   48.113   5.3190   42.533   11.609 5.580620 12.76998 
1 1 1    6    5   39 o   42.854   5.8482   19.397   5.0124   19.397   5.0124  ?   ?    42.854   5.8482  ?   ?       ?      ? 
1 1 1    6    5   41 f   25.760   6.6840   7.3287   4.0356   7.8606   4.4519   4.8773   9.5570   26.049   7.8777   25.470   10.800 0.5796909 13.36797 
1 1 1    6    5   43 o   20.996   6.1727   4.8593   3.9606   3.5753   4.7261   7.8883   7.2590   18.699   7.7418   23.293   9.6163 -4.594330 12.34543 
1 1 1    6    6    0 o  248.967   2.3813  620.102   11.855  620.102   11.855  620.102   11.855  248.967   2.3813  248.967   2.3813 0.000000 0.000000 
1 1 1    6    6    2 o  328.017   2.3355  1077.50   15.017  1071.48   23.686  1081.54   19.419  327.234   3.6191  328.801   2.9531 -1.566620 4.670988 
1 1 1    6    6    4 o  398.663   2.4894  1590.24   19.847  1585.24   28.230  1595.13   27.908  398.041   3.5462  399.284   3.4948 -1.242767 4.978818 
1 1 1    6    6    6 o  113.751   1.4331  131.024   3.0077  125.200   5.3649  133.693   3.6322  111.881   2.3976  115.620   1.5708 -3.739838 2.866296 
1 1 1    6    6    8 o  149.304   1.6036  220.393   4.5492  231.055   7.8449  214.990   5.5840  151.991   2.5807  146.618   1.9043 5.372635 3.207213 
1 1 1    6    6   10 o  496.956   3.7957  2470.67   37.709  2493.02   54.254  2449.78   52.449  499.126   5.4349  494.787   5.3001 4.339081 7.591410 
1 1 1    6    6   12 o  233.015   2.2075  543.186   10.278  540.548   14.835  545.622   14.253  232.469   3.1908  233.560   3.0513 -1.090851 4.414969 
1 1 1    6    6   14 o  168.348   2.8472  283.260   9.5750  289.286   13.940  277.876   13.175  170.040   4.0990  166.656   3.9527 3.384079 5.694336 
1 1 1    6    6   16 o  232.948   2.5723  540.286   10.002  538.072   11.347  548.000   21.178  231.928   2.4462  233.969   4.5259 -2.041412 5.144686 
1 1 1    6    6   18 o  296.264   2.9876  875.177   15.122  872.102   17.332  884.977   30.944  295.248   2.9351  297.279   5.2045 -2.030334 5.975132 
1 1 1    6    6   20 o  148.902   2.4631  218.476   5.9477  216.111   6.6632  227.747   13.193  146.983   2.2667  150.822   4.3737 -3.838470 4.926185 
1 1 1    6    6   22 o  218.732   2.8443  467.514   11.050  454.343   12.851  504.897   21.649  213.048   3.0159  224.415   4.8234 -11.36760 5.688662 
1 1 1    6    6   24 o  112.381   2.7084  125.629   4.9693  124.880   5.5879  128.459   10.866  111.681   2.5017  113.081   4.8044 -1.400513 5.416752 
1 1 1    6    6   26 o  147.463   2.8855  218.213   8.2517  217.143   10.450  219.986   13.448  147.074   3.5527  147.852   4.5478 -0.7779388 5.770962 
1 1 1    6    6   28 o   57.463   3.7053   33.205   4.2583   33.205   4.2583  ?   ?    57.463   3.7053  ?   ?       ?      ? 
1 1 1    6    6   30 o   85.662   3.5733   74.993   5.9416   76.796   7.5975   72.152   9.5338   87.157   4.3585   84.166   5.6637 2.990395 7.146607 
1 1 1    6    6   32 o   80.672   3.7045   68.279   4.7585   69.661   5.3464   63.013   10.438   83.165   3.2143   78.178   6.6755 4.986526 7.409067 
1 1 1    6    6   34 o   27.053   6.9670   4.4550   4.2534   2.1621   4.7906   12.994   9.2447   19.672   7.9224   34.434   11.463 -14.76282 13.93405 
1 1 1    6    6   36 o   40.345   6.4975   19.855   4.4282   21.353   4.9655   14.034   9.7880   45.515   5.4548   35.176   11.795 10.33934 12.99502 
1 1 1    6    6   38 o   62.246   4.7018   37.612   4.7194   34.925   5.2281   49.440   10.968   58.066   4.5018   66.426   8.2560 -8.359955 9.403611 
1 1 1    6    6   40 o   22.982   6.4282   5.3965   4.1572   6.7037   4.6050  -0.3623   9.6655   24.010   8.0901   21.954   9.9918 2.055626 12.85635 
1 1 1    6    6   42 o   22.262   5.7692   5.9772   3.8722   8.8768   4.4291  -3.4282   7.9768   26.509   7.8238   18.014   8.4808 8.494511 11.53839 
1 1 1    6    7    1 o  156.547   1.3089  245.040   4.0974  238.489   5.7468  251.812   5.8435  154.420   1.8608  158.675   1.8413 -4.255081 2.617833 
1 1 1    6    7    3 o  130.060   1.2558  169.449   3.2607  163.404   4.7016  175.051   4.5260  127.821   1.8391  132.299   1.7105 -4.478226 2.511628 
1 1 1    6    7    5 o  372.191   2.6515  1382.78   19.162  1398.92   31.167  1372.96   24.297  373.914   4.1676  370.469   3.2793 3.444763 5.303081 
1 1 1    6    7    7 o  241.350   1.9323  576.679   8.8233  600.753   15.328  564.750   10.790  245.071   3.1273  237.629   2.2704 7.442719 3.864519 
1 1 1    6    7    9 o  369.164   2.9399  1363.23   21.691  1367.34   31.284  1359.43   30.101  369.696   4.2310  368.631   4.0828 1.064850 5.879699 
1 1 1    6    7   11 o  311.177   3.1956  955.063   18.687  929.862   22.671  1008.48   33.007  304.888   3.7179  317.467   5.1985 -12.57974 6.391192 
1 1 1    6    7   13 o  278.889   3.0167  770.659   15.633  798.533   28.092  758.155   18.815  282.480   4.9723  275.299   3.4172 7.181183 6.033368 
1 1 1    6    7   15 o  176.724   3.9739   0.0000   0.0000  ?   ?   312.556   14.046  ?   ?   176.724   3.9739      ?      ? 
1 1 1    6    7   17 o  421.138   3.8472  1779.17   28.021  1781.95   32.347  1770.81   56.084  421.966   3.8329  420.309   6.6717 1.656830 7.694350 
1 1 1    6    7   19 o  157.118   2.4369  247.555   6.0470  247.889   6.7349  246.169   13.735  157.424   2.1391  156.811   4.3794 0.6127930 4.873889 
1 1 1    6    7   21 o  258.990   2.9692  671.617   14.160  671.193   16.981  672.585   25.651  258.941   3.2790  259.040   4.9511 -0.9844971E-01 5.938466 
1 1 1    6    7   23 o   76.732   3.2425   56.926   4.1011   55.343   4.6049   62.993   9.0172   74.328   3.0976   79.135   5.6974 -4.806595 6.485004 
1 1 1    6    7   25 o   34.862   5.7976   11.133   3.1821   10.242   3.4844   15.609   7.8101   31.387   5.7663   38.338   10.060 -6.951229 11.59512 
1 1 1    6    7   27 o  128.943   2.9729  168.235   7.4953  171.650   9.6902  163.148   11.826  130.675   3.7078  127.210   4.6481 3.465385 5.945791 
1 1 1    6    7   29 o   45.911   5.6818   22.616   4.8743   24.173   6.1952   20.085   7.8973   48.697   6.3610   43.125   9.4163 5.571320 11.36351 
1 1 1    6    7   31 o   22.758   6.1560  -0.0588   3.6056  -2.8981   4.0642   10.433   7.8128   13.853   6.3674   31.662   10.538 -17.80875 12.31203 
1 1 1    6    7   33 o   39.808   6.4272   16.481   4.1277   15.989   4.5625   18.699   9.6881   39.391   5.7913   40.226   11.476 -0.8349800 12.85434 
1 1 1    6    7   35 f   22.556   6.6786   2.3656   4.7023   3.5110   5.4489  -0.9767   9.3075   21.914   8.5739   23.198   10.242 -1.284128 13.35724 
1 1 1    6    7   37 o   36.550   6.8445   14.462   4.2758   13.814   4.7434   17.271   9.8756   35.515   6.9251   37.584   11.808 -2.068897 13.68902 
1 1 1    6    7   39 o   16.924   7.2586   0.4868   4.4035   0.4868   4.4035  ?   ?    16.924   7.2586  ?   ?       ?      ? 
1 1 1    6    7   41 o   28.442   6.9759   10.459   4.2459   10.343   4.6512   11.042   10.400   28.847   7.8526   28.037   11.532 0.8101234 13.95189 
1 1 1    6    8    0 f   77.630   2.4004   60.442   3.7191   60.442   3.7191   60.442   3.7191   77.630   2.4004   77.630   2.4004 0.000000 0.000000 
1 1 1    6    8    2 o  228.272   1.8335  522.829   8.1684  513.586   13.007  528.847   10.496  226.596   2.8701  229.948   2.2823 -3.352707 3.666974 
1 1 1    6    8    4 o  316.306   3.5225   0.0000   0.0000  ?   ?   1000.83   22.284  ?   ?   316.306   3.5225      ?      ? 
1 1 1    6    8    6 o  218.995   1.9529  478.918   8.5008  486.355   12.795  473.041   11.374  220.512   2.9012  217.477   2.6150 3.034973 3.905769 
1 1 1    6    8    8 o  436.743   3.3476  1908.37   29.218  1911.30   42.181  1905.68   40.510  437.060   4.8255  436.427   4.6411 0.6330872 6.695160 
1 1 1    6    8   10 o  484.430   3.7270  2348.29   36.107  2323.27   51.084  2373.27   51.043  481.849   5.3009  487.010   5.2404 -5.160614 7.453962 
1 1 1    6    8   12 o  287.668   2.5082  828.036   14.427  808.933   20.446  846.976   20.359  284.361   3.5951  290.974   3.4984 -6.612823 5.016333 
1 1 1    6    8   14 o  569.711   5.3256  3242.78   57.208  3219.21   69.946  3290.41   99.426  566.855   6.1696  572.568   8.6825 -5.713318 10.65127 
1 1 1    6    8   16 o  176.734   2.5581  311.289   8.8407  306.596   11.326  318.609   14.143  175.048   3.2351  178.419   3.9635 -3.370728 5.116220 
1 1 1    6    8   18 o  322.144   3.1389  1051.12   17.597  1064.04   20.435  1014.03   34.618  326.108   3.1331  318.180   5.4400 7.928711 6.277702 
1 1 1    6    8   20 o  382.668   3.8101  1469.89   27.262  1473.11   33.146  1463.17   47.931  383.492   4.3216  381.844   6.2762 1.647858 7.620183 
1 1 1    6    8   22 o   52.259   4.2153   26.390   3.2375   25.896   3.5195   29.106   8.2534   50.836   3.4616   53.683   7.6872 -2.846207 8.430668 
1 1 1    6    8   24 o  250.298   2.7957  634.742   12.198  641.376   14.171  615.774   23.962  253.049   2.8001  247.548   4.8398 5.500610 5.591486 
1 1 1    6    8   26 o   57.971   3.8099   31.532   3.4934   30.145   3.8546   37.909   8.2658   54.800   3.5169   61.141   6.7596 -6.340870 7.619771 
1 1 1    6    8   28 o  128.025   3.7327  164.851   9.5576  164.851   9.5576  ?   ?   128.025   3.7327  ?   ?       ?      ? 
1 1 1    6    8   30 o   96.140   3.1771   95.433   4.9246   96.657   5.5434   90.851   10.726   98.037   2.8272   94.242   5.6905 3.795624 6.354147 
1 1 1    6    8   32 o  141.193   2.9895  204.194   6.9227  205.525   7.8283  199.420   14.827  142.891   2.7393  139.495   5.3145 3.395477 5.978910 
1 1 1    6    8   34 o   73.099   4.1748   55.127   5.4298   55.014   6.3721   55.427   10.375   73.510   4.3342   72.689   7.1367 0.8214951 8.349691 
1 1 1    6    8   36 o   43.355   6.6560   23.314   5.0645   25.672   5.8682   16.431   10.026   49.621   5.9131   37.089   11.927 12.53189 13.31192 
1 1 1    6    8   38 o   34.157   7.1428   13.393   4.5336   13.073   5.0445   14.737   10.339   33.975   7.6136   34.338   12.088 -0.3631630 14.28556 
1 1 1    6    8   40 o   27.769   6.6230   9.1619   4.0597   9.9907   4.5074   5.6006   9.3435   29.455   7.6021   26.083   10.847 3.372562 13.24608 
1 1 1    6    8   42 o   16.964   5.6786  -1.0755   3.7837  -2.1513   4.1635   4.0264   9.0670   13.190   6.1892   20.737   9.5227 -7.547093 11.35729 
1 1 1    6    9    1 o  405.990   3.1184  1648.98   25.320  1638.61   35.651  1659.54   35.968  404.702   4.4046  407.278   4.4157 -2.576202 6.236858 
1 1 1    6    9    3 o  439.588   3.3538  1933.36   29.485  1939.02   41.900  1927.81   41.500  440.224   4.7589  438.952   4.7271 1.272583 6.707695 
1 1 1    6    9    5 o  603.804   4.5035  3648.49   54.376  3603.24   76.072  3695.76   77.755  599.980   6.3395  607.629   6.3982 -7.648804 9.007047 
1 1 1    6    9    7 o  809.015   5.9695  6556.18   96.586  6569.10  137.089  6543.44  136.102  809.803   8.4643  808.227   8.4198 1.576111 11.93893 
1 1 1    6    9    9 o  281.818   2.9077  781.420   14.772  824.707   28.109  764.904   17.363  287.098   4.8953  276.538   3.1393 10.56049 5.815480 
1 1 1    6    9   11 o  169.310   2.8358  286.693   9.6004  280.392   13.414  293.308   13.746  167.404   4.0066  171.215   4.0142 -3.811798 5.671558 
1 1 1    6    9   13 o  197.031   2.5672  388.513   9.4912  388.344   16.596  388.595   11.570  196.976   4.2127  197.085   2.9353 -0.1089478 5.134455 
1 1 1    6    9   15 o  177.935   2.8985  313.905   10.204  336.559   15.838  297.833   13.341  183.362   4.3189  172.508   3.8668 10.85391 5.796962 
1 1 1    6    9   17 o  146.141   2.6572  215.617   7.5992  223.571   9.8844  204.120   11.884  149.479   3.3063  142.804   4.1608 6.674896 5.314499 
1 1 1    6    9   19 o  220.433   2.6631  484.714   10.519  482.502   12.366  490.506   20.008  219.585   2.8157  221.281   4.5210 -1.695618 5.326128 
1 1 1    6    9   21 o  137.128   2.4277  192.509   5.2414  195.164   5.8512  181.727   11.792  139.653   2.0949  134.603   4.3802 5.049805 4.855420 
1 1 1    6    9   23 o   33.849   5.8360   9.3708   3.0272   8.1007   3.2739   16.858   7.9484   27.818   6.0532   39.880   9.9797 -12.06117 11.67201 
1 1 1    6    9   25 o  153.518   2.5514  234.280   6.3777  232.656   7.1633  240.493   14.007  152.410   2.3500  154.625   4.5295 -2.215225 5.102804 
1 1 1    6    9   27 o  172.366   3.5787  298.630   12.337  298.630   12.337  ?   ?   172.366   3.5787  ?   ?       ?      ? 
1 1 1    6    9   29 o   26.714   6.8555   6.3165   4.6872   5.0301   6.1139   8.1506   7.3004   24.549   9.2089   28.878   10.158 -4.329012 13.71094 
1 1 1    6    9   31 o   50.184   5.8051   32.141   4.1977   35.707   4.7315   18.960   9.0967   59.396   3.9830   40.972   10.906 18.42407 11.61017 
1 1 1    6    9   33 o  128.375   3.0909  168.208   6.4969  168.759   7.3363  166.204   13.987  129.463   2.8334  127.287   5.4942 2.176170 6.181790 
1 1 1    6    9   35 o   41.889   6.5777   15.092   4.4998   11.708   4.9773   30.234   10.529   32.563   7.7449   51.215   10.634 -18.65108 13.15534 
1 1 1    6    9   37 o   36.335   7.2656   15.614   5.0411   14.992   5.8274   17.464   10.049   35.986   8.2659   36.684   11.951 -0.6971741 14.53124 
1 1 1    6    9   39 o   29.123   8.2901   10.308   5.0611   10.308   5.0611  ?   ?    29.123   8.2901  ?   ?       ?      ? 
1 1 1    6    9   41 o   23.484   6.7608   3.3847   4.0128   0.9109   4.4300   14.693   9.4715   16.525   7.1866   30.442   11.454 -13.91707 13.52150 
1 1 1    6   10    0 o  882.831   9.1736  7804.42  161.935  7804.42  161.935  7804.42  161.935  882.831   9.1736  882.831   9.1736 -0.000000 0.000000 
1 1 1    6   10    2 o  809.717   5.9641  6567.71   96.584  6549.08  136.280  6586.50  136.902  808.565   8.4273  810.869   8.4417 -2.304138 11.92815 
1 1 1    6   10    4 o  673.509   5.0001  4539.52   67.326  4612.81   96.821  4470.90   93.684  678.763   7.1322  668.255   7.0096 10.50848 10.00013 
1 1 1    6   10    6 o  548.266   4.1324  3007.46   45.305  2965.69   63.344  3051.20   64.825  544.372   5.8180  552.160   5.8701 -7.787903 8.264849 
1 1 1    6   10    8 o  350.646   5.6229  1230.53   39.433  1230.53   39.433  ?   ?   350.646   5.6229  ?   ?       ?      ? 
1 1 1    6   10   10 o  182.620   2.3165  337.561   7.5638  324.857   14.258  342.537   8.9230  180.183   3.9564  185.057   2.4109 -4.873795 4.633088 
1 1 1    6   10   12 o  152.900   2.2292  232.268   5.0886  236.385   12.494  231.449   5.5717  153.680   4.0649  152.121   1.8313 1.558823 4.458429 
1 1 1    6   10   14 o  427.393   4.7509  1830.81   40.607  1802.48   57.076  1859.85   57.785  424.044   6.7300  430.743   6.7076 -6.699219 9.501857 
1 1 1    6   10   16 o  304.477   3.7449  927.191   22.744  945.453   33.546  911.653   30.942  307.234   5.4593  301.721   5.1276 5.513062 7.489794 
1 1 1    6   10   18 o  302.116   5.2029   0.0000   0.0000  ?   ?   914.826   31.438  ?   ?   302.116   5.2029      ?      ? 
1 1 1    6   10   20 o   92.604   2.6095   88.449   3.3534   89.467   3.6271   82.461   8.7999   94.561   1.9179   90.648   4.8539 3.913063 5.219037 
1 1 1    6   10   22 f   88.685   2.6045   77.910   3.3979   77.460   3.7055   80.293   8.5184   87.971   2.1061   89.399   4.7643 -1.427475 5.209044 
1 1 1    6   10   24 o  126.893   2.4457  164.637   4.9641  166.739   5.5691  156.508   10.952  129.038   2.1579  124.747   4.3896 4.291000 4.891304 
1 1 1    6   10   26 o   68.133   4.1635   48.682   5.4698   56.076   7.2370   38.829   8.3534   74.527   4.8553   61.740   6.7650 12.78706 8.327049 
1 1 1    6   10   28 o   49.790   4.5309   25.215   3.3911   25.129   3.7244   25.632   8.2011   49.927   3.7299   49.652   8.2586 0.2747688 9.061808 
1 1 1    6   10   30 o   33.146   6.4035   9.5710   3.5461   8.0703   3.8963   16.810   8.5580   27.432   7.0614   38.860   10.684 -11.42803 12.80706 
1 1 1    6   10   32 o   80.038   3.7179   66.799   5.1964   68.161   6.0675   63.048   10.065   82.074   3.6964   78.003   6.4520 4.070625 7.435802 
1 1 1    6   10   34 o   34.284   7.0963   11.648   4.6905   9.6052   5.4401   17.565   9.2593   29.584   8.6517   38.985   11.251 -9.401852 14.19254 
1 1 1    6   10   36 o   26.647   6.6049   7.8527   4.1299   8.8558   4.6743   4.2839   8.8169   27.968   7.9688   25.327   10.535 2.641228 13.20976 
1 1 1    6   10   38 o   25.138   6.8672   6.4480   4.8789   8.1801   5.7030   1.7204   9.4218   26.670   9.0032   23.606   10.372 3.063162 13.73443 
1 1 1    6   10   40 o   19.851   6.3903  -1.6438   4.1512  -3.6935   4.5620   8.2229   10.009   13.545   6.3874   26.157   11.070 -12.61179 12.78063 
1 1 1    6   11    1 o  726.127   5.3765  5279.42   78.079  5261.59  110.041  5297.49  110.805  724.894   7.5901  727.360   7.6169 -2.465515 10.75302 
1 1 1    6   11    3 o  741.014   5.4850  5498.48   81.287  5473.74  114.549  5523.57  115.370  739.337   7.7468  742.692   7.7670 -3.355347 10.96991 
1 1 1    6   11    5 o  549.255   5.8591  3018.93   64.305  2950.51   88.722  3094.65   93.335  542.718   8.1739  555.791   8.3966 -13.07275 11.71813 
1 1 1    6   11    7 o   50.773   4.9687   28.435   4.4524   39.982   6.1064   15.328   6.5059   63.206   4.8305   38.340   8.6844 24.86554 9.937460 
1 1 1    6   11    9 o  477.168   4.4866  2274.67   40.243  2299.69   70.311  2262.48   49.076  478.967   7.3398  475.369   5.1619 3.598114 8.973192 
1 1 1    6   11   11 o   58.272   3.2335   36.052   2.3774   31.408   6.8510   36.688   2.5350   55.981   6.1190   60.563   2.0928 -4.581852 6.467025 
1 1 1    6   11   13 o  278.992   2.8174  780.866   13.230  775.546   27.539  782.462   15.085  278.312   4.9475  279.673   2.6969 -1.361481 5.634827 
1 1 1    6   11   15 o   31.748   5.3695   7.7328   2.2388   14.617   7.2823   7.0142   2.3527   37.429   9.6642   26.066   4.6832 11.36301 10.73910 
1 1 1    6   11   17 o  216.826   4.9274  471.117   21.368  471.117   21.368  ?   ?   216.826   4.9274  ?   ?       ?      ? 
1 1 1    6   11   19 o   88.846   2.4534   74.460   3.2456   72.313   3.5309   86.155   8.2406   85.010   2.0768   92.683   4.4456 -7.673531 4.906777 
1 1 1    6   11   21 o  122.124   2.4278  152.197   5.0581  154.763   5.8246  144.328   10.201  124.334   2.3423  119.914   4.2533 4.419815 4.855587 
1 1 1    6   11   23 o   52.962   4.3146   34.824   2.6090   36.788   2.7960   21.600   7.2555   60.604   2.3068   45.320   8.3151 15.28395 8.629169 
1 1 1    6   11   25 o  121.815   2.8685  148.445   6.9192  143.029   9.0931  155.894   10.664  119.240   3.8129  124.390   4.2866 -5.149818 5.737036 
1 1 1    6   11   27 o  111.109   2.7078  122.771   4.5921  121.879   5.0547  126.990   10.988  110.244   2.2925  111.974   4.9064 -1.729385 5.415522 
1 1 1    6   11   29 o   21.577   6.0113   3.3200   3.1896   3.7579   3.4991   1.1681   7.7570   20.113   7.0367   23.041   9.7482 -2.928255 12.02257 
1 1 1    6   11   31 o  101.351   3.3684  105.451   5.7902  106.035   6.6382  103.595   11.840  102.489   3.2385  100.214   5.9073 2.275024 6.736808 
1 1 1    6   11   33 o   59.821   4.6739   35.035   4.5246   33.532   5.0393   41.287   10.276   57.381   4.3912   62.262   8.2523 -4.881481 9.347869 
1 1 1    6   11   35 o   23.357   6.7809   0.6362   4.0098  -1.3137   4.3960   10.293   9.7828   15.520   6.9274   31.193   11.659 -15.67373 13.56190 
1 1 1    6   11   37 o   40.020   6.6249   19.651   4.4550   20.506   4.9596   16.080   10.137   44.197   5.6107   35.842   12.003 8.354950 13.24987 
1 1 1    6   11   39 o   21.859   6.4823   3.7529   4.2738   4.1034   4.8456   2.5253   9.0683   20.752   8.0923   22.967   10.129 -2.215652 12.96461 
1 1 1    6   11   41 o   17.923   5.7481   0.3471   4.6308   3.3103   5.6972  -5.4225   7.9496   19.291   8.2643   16.556   7.9915 2.734776 11.49622 
1 1 1    6   12    0 o   44.938   5.8183   20.524   5.2339   20.524   5.2339   20.524   5.2339   44.938   5.8183   44.938   5.8183 -0.000000 0.000000 
1 1 1    6   12    2 o  240.336   2.6618  577.226   12.164  575.762   15.021  580.016   20.733  239.911   3.1306  240.761   4.3058 -0.8496094 5.323568 
1 1 1    6   12    4 o  334.098   2.7326  1116.67   18.258  1100.11   25.634  1133.72   26.011  331.585   3.8654  336.612   3.8636 -5.027466 5.465215 
1 1 1    6   12    6 f  303.582   3.0953  911.247   17.528  953.154   31.338  892.167   21.145  308.555   5.0781  298.609   3.5406 9.946808 6.190610 
1 1 1    6   12    8 f  360.491   3.5499  1292.33   23.961  1326.79   42.342  1276.10   29.063  363.916   5.8176  357.065   4.0697 6.851685 7.099747 
1 1 1    6   12   10 o  379.846   3.4699  1454.19   22.864  1425.97   45.386  1463.79   26.469  377.229   6.0157  382.463   3.4603 -5.234406 6.939865 
1 1 1    6   12   12 o  223.541   2.6181  494.376   10.213  511.672   20.365  488.564   11.805  226.086   4.5038  220.995   2.6709 5.091263 5.236198 
1 1 1    6   12   14 o  214.332   2.5381  469.636   9.0375  441.987   18.898  477.833   10.290  210.106   4.4972  218.557   2.3542 -8.451340 5.076144 
1 1 1    6   12   16 o  171.988   2.5880  287.689   7.0646  310.198   16.257  282.449   7.8439  175.955   4.6197  168.021   2.3342 7.933975 5.175919 
1 1 1    6   12   18 o  145.728   2.6251  205.232   5.8133  224.660   14.201  201.321   6.3717  149.624   4.7454  141.832   2.2462 7.792496 5.250186 
1 1 1    6   12   20 o   72.226   1.8425   52.428   2.6514   55.319   3.6628   49.246   3.8431   74.330   2.4639   70.122   2.7403 4.208572 3.685093 
1 1 1    6   12   22 o   81.527   2.6309   68.133   3.2511   68.898   3.5880   64.626   7.6850   82.945   2.1628   80.108   4.7967 2.837280 5.261725 
1 1 1    6   12   24 o  126.674   3.2808  162.485   8.1764  158.346   12.675  165.436   10.701  125.182   5.0624  128.167   4.1745 -2.984550 6.561638 
1 1 1    6   12   26 o   97.914   2.2896   96.125   4.4838   96.125   4.4838  ?   ?    97.914   2.2896  ?   ?       ?      ? 
1 1 1    6   12   28 o   94.250   2.8620   90.028   4.1060   90.169   4.5270   89.377   9.7504   94.781   2.3881   93.718   5.2020 1.063690 5.723975 
1 1 1    6   12   30 o   80.855   4.8520   65.571   7.6712   88.719   12.165   50.291   9.8840   92.382   6.5844   69.327   7.1285 23.05447 9.704080 
1 1 1    6   12   32 o   50.372   5.2691   26.258   4.0997   25.707   4.5728   28.517   9.2546   50.190   4.5555   50.555   9.5026 -0.3645630 10.53815 
1 1 1    6   12   34 o   40.941   6.3159   22.285   4.3499   25.001   4.8822   11.830   9.5793   49.267   4.9549   32.616   11.619 16.65131 12.63181 
1 1 1    6   12   36 o   32.718   7.0894   10.504   4.3085   8.4959   4.8211   18.469   9.6023   27.307   8.1858   38.130   11.577 -10.82299 14.17876 
1 1 1    6   12   38 o   28.607   7.9427   9.4782   4.7029   9.4782   4.7029  ?   ?    28.607   7.9427  ?   ?       ?      ? 
1 1 1    6   12   40 o   20.580   6.3507   3.8350   3.8442   2.7609   4.2073   9.2636   9.4585   17.339   7.2494   23.820   10.429 -6.480806 12.70144 
1 1 1    6   13    1 o  100.115   2.0549  100.258   4.1141  101.319   5.8634   99.229   5.7742  100.637   2.9131   99.594   2.8989 1.043327 4.109734 
1 1 1    6   13    3 o  396.394   3.1410  1572.82   24.900  1576.06   35.415  1569.66   35.016  396.795   4.4626  395.992   4.4213 0.8023071 6.281931 
1 1 1    6   13    5 o  130.441   1.9879  170.233   5.1794  170.044   7.5168  170.405   7.1468  130.370   2.8829  130.511   2.7380 -0.1412811 3.975885 
1 1 1    6   13    7 o  187.200   2.4321  350.084   8.6556  352.601   14.768  348.767   10.683  187.692   3.9341  186.708   2.8608 0.9834442 4.864280 
1 1 1    6   13    9 o   75.336   2.8835   54.125   3.6032   61.652   7.9098   52.155   4.0475   78.468   5.0402   72.204   2.8029 6.264229 5.767097 
1 1 1    6   13   11 o  132.563   2.3713  185.125   5.4261  157.238   10.435  195.459   6.3524  125.338   4.1628  139.788   2.2722 -14.45030 4.742522 
1 1 1    6   13   13 o   93.580   2.6440   85.965   3.4005   90.005   9.2976   85.341   3.6536   94.792   4.9042   92.368   1.9778 2.424271 5.287981 
1 1 1    6   13   15 o   69.094   3.6122   48.989   3.2762   46.378   9.2137   49.366   3.5053   67.949   6.7799   70.240   2.4953 -2.290916 7.224483 
1 1 1    6   13   17 o   28.049   4.8638   11.143   2.9802  -8.4649   8.2666   14.072   3.1951   18.643   8.7427   37.456   4.2651 -18.81324 9.727647 
1 1 1    6   13   19 o   90.813   3.2295   83.428   4.1142   81.968   10.794   83.677   4.4502   90.206   5.9830   91.420   2.4339 -1.213348 6.459077 
1 1 1    6   13   21 o  175.361   1.8082  308.132   6.3417  311.511   8.9774  304.766   8.9597  176.323   2.5457  174.400   2.5687 1.922516 3.616492 
1 1 1    6   13   23 o  178.886   3.1822  324.294   11.293  307.842   16.826  337.780   15.234  174.630   4.8175  183.143   4.1590 -8.513474 6.364409 
1 1 1    6   13   25 o   25.106   5.1712   6.6159   2.5077   6.6159   2.5077  ?   ?    25.106   5.1712  ?   ?       ?      ? 
1 1 1    6   13   27 o   27.240   5.7726   5.3210   2.6269   4.0135   2.8394   13.089   6.9209   19.909   6.3416   34.570   9.6476 -14.66069 11.54515 
1 1 1    6   13   29 o   71.482   3.5935   49.430   3.8238   48.070   4.1653   56.720   9.6432   69.051   3.0161   73.913   6.5234 -4.861519 7.186900 
1 1 1    6   13   31 o   58.813   5.2148   35.523   6.0536   31.115   7.8282   42.079   9.5480   54.455   7.1877   63.170   7.5574 -8.715027 10.42962 
1 1 1    6   13   33 o   28.083   6.9816   7.2203   4.0595   6.3797   4.5103   10.806   9.3154   24.522   8.0065   31.644   11.440 -7.122087 13.96326 
1 1 1    6   13   35 o   20.603   5.8591   2.9080   3.8992   5.6550   4.3734  -7.7377   8.6096   22.987   7.8835   18.219   8.6699 4.768188 11.71827 
1 1 1    6   13   37 o   28.569   6.0302   11.107   3.9639   13.374   4.4353   2.1109   8.8359   34.340   6.6968   22.798   10.030 11.54224 12.06045 
1 1 1    6   13   39 o   30.876   6.5536   12.599   3.8888   12.345   4.3242   13.673   8.8919   32.023   6.9470   29.729   11.115 2.294085 13.10724 
1 1 1    6   14    0 o  520.013   5.6335  2707.59   58.574  2707.59   58.574  2707.59   58.574  520.013   5.6335  520.013   5.6335 -0.000000 0.000000 
1 1 1    6   14    2 f  245.316   2.2996  602.244   11.281  596.635   16.049  607.722   15.860  244.185   3.2862  246.447   3.2178 -2.261627 4.599236 
1 1 1    6   14    4 o  299.016   3.6390   0.0000   0.0000  ?   ?   894.751   21.763  ?   ?   299.016   3.6390      ?      ? 
1 1 1    6   14    6 o  249.856   2.7817  622.819   13.145  630.766   22.700  618.811   16.123  251.020   4.5215  248.693   3.2416 2.327469 5.563487 
1 1 1    6   14    8 o  380.861   3.7294  1461.91   27.128  1420.92   45.409  1484.65   33.828  376.600   6.0288  385.121   4.3918 -8.521515 7.458891 
1 1 1    6   14   10 o  357.668   3.3634  1280.05   20.671  1282.91   41.847  1279.12   23.774  357.807   5.8477  357.529   3.3248 0.2778015 6.726793 
1 1 1    6   14   12 o  154.352   2.8461  238.761   8.7520  236.246   12.922  240.893   11.896  153.591   4.2068  155.113   3.8345 -1.522308 5.692122 
1 1 1    6   14   14 o  133.079   2.4809  172.721   4.8608  184.256   12.281  170.578   5.2930  135.583   4.5289  130.575   2.0268 5.007507 4.961721 
1 1 1    6   14   16 o  251.216   2.9998   0.0000   0.0000  ?   ?   632.115   15.072  ?   ?   251.216   2.9998      ?      ? 
1 1 1    6   14   18 o  117.858   2.7781  143.398   5.1068  132.883   11.570  145.942   5.6912  114.979   5.0315  120.738   2.3568 -5.759453 5.556133 
1 1 1    6   14   20 o   45.419   4.7671   17.079   3.2393   27.238   8.7086   15.448   3.4897   51.648   8.4307   39.189   4.4524 12.45890 9.534220 
1 1 1    6   14   22 o  153.511   2.3703  237.429   6.6168  238.406   7.8733  235.080   12.209  154.198   2.5530  152.824   3.9945 1.373993 4.740657 
1 1 1    6   14   24 o   32.570   4.5293   10.715   2.9503   10.715   2.9503  ?   ?    32.570   4.5293  ?   ?       ?      ? 
1 1 1    6   14   26 o   49.452   4.7737   32.949   3.1100   37.473   3.4941   15.698   6.8229   61.047   2.8618   37.858   9.1085 23.18987 9.547489 
1 1 1    6   14   28 o   56.167   4.0595   34.191   3.3723   35.140   3.7211   29.829   7.9776   59.020   3.1524   53.313   7.4819 5.707619 8.118925 
1 1 1    6   14   30 o   44.373   7.2969   24.075   6.6442   12.840   10.815   30.886   8.4207   34.644   12.346   54.103   7.7821 -19.45881 14.59373 
1 1 1    6   14   32 o   33.066   6.5892   9.9759   3.8741   7.9611   4.3346   17.974   8.6365   26.930   7.6740   39.202   10.713 -12.27142 13.17830 
1 1 1    6   14   34 o   44.404   6.0153   24.011   3.9613   24.895   4.3837   20.078   9.2487   49.027   4.4707   39.782   11.169 9.245468 12.03061 
1 1 1    6   14   36 o   25.809   6.4643   7.8537   3.8147   8.3546   4.2348   5.6987   8.7844   26.599   7.5869   25.018   10.468 1.580437 12.92861 
1 1 1    6   14   38 o   17.951   5.6357   0.8152   3.8202   2.7907   4.2014  -8.6147   9.1793   18.340   7.4056   17.562   8.4972 0.7786160 11.27141 
1 1 1    6   15    1 f  125.655   3.0729   0.0000   0.0000  ?   ?   157.967   7.7226  ?   ?   125.655   3.0729      ?      ? 
1 1 1    6   15    3 o  200.371   2.1912  401.677   8.7733  401.857   12.678  401.512   12.153  200.412   3.1629  200.330   3.0333 0.8189392E-01 4.382372 
1 1 1    6   15    5 o  183.044   2.5403  323.702   8.7067  367.931   15.728  304.160   10.455  191.728   4.1017  174.360   2.9980 17.36871 5.080557 
1 1 1    6   15    7 o  205.814   2.6116  422.037   10.267  430.365   17.391  417.581   12.721  207.340   4.1938  204.287   3.1134 3.053284 5.223202 
1 1 1    6   15    9 o  112.055   2.4951  122.968   5.1840  132.877   9.4416  118.692   6.2025  115.198   4.0980  108.912   2.8475 6.286079 4.990164 
1 1 1    6   15   11 o   69.422   3.1416   44.429   3.5349   55.047   8.1569   41.974   3.9223   74.085   5.5051   64.759   3.0284 9.326134 6.283117 
1 1 1    6   15   13 o  155.544   2.1744   0.0000   0.0000  ?   ?   242.108   6.7642  ?   ?   155.544   2.1744      ?      ? 
1 1 1    6   15   15 o  108.410   3.4117   0.0000   0.0000  ?   ?   117.794   7.3973  ?   ?   108.410   3.4117      ?      ? 
1 1 1    6   15   17 o  224.981   3.1988  508.257   14.304  509.684   21.473  507.119   19.177  225.210   4.7674  224.752   4.2663 0.4580841 6.397627 
1 1 1    6   15   19 o   49.076   4.4004   19.919   3.3255   31.953   8.6205   17.815   3.6045   56.055   7.6893   42.098   4.2811 13.95752 8.800719 
1 1 1    6   15   21 o  153.860   3.1426  239.749   9.4814  232.812   14.837  244.536   12.326  151.841   4.8858  155.878   3.9539 -4.037079 6.285244 
1 1 1    6   15   23 o   20.352   6.9360   3.9386   3.3849   3.9386   3.3849  ?   ?    20.352   6.9360  ?   ?       ?      ? 
1 1 1    6   15   25 o   29.787   4.5026   9.8672   2.6102   12.100   3.3878   6.6053   4.0945   34.508   4.9086   25.066   7.5498 9.441935 9.005230 
1 1 1    6   15   27 o   34.659   4.3892   12.951   2.8070   13.719   3.5014   11.571   4.6959   36.674   4.7737   32.645   7.3669 4.028233 8.778397 
1 1 1    6   15   29 o   26.315   6.1306   6.6359   3.1366   6.3785   3.4661   7.8002   7.3710   24.385   6.8347   28.245   10.179 -3.859901 12.26111 
1 1 1    6   15   31 o  107.828   4.0911  119.975   8.5404  122.611   13.993  118.411   10.781  108.301   6.4601  107.356   5.0213 0.9453201 8.182135 
1 1 1    6   15   33 o   22.644   6.2501   4.4938   3.6019   4.7443   4.0397   3.5226   7.9557   21.509   7.5573   23.779   9.9570 -2.270363 12.50017 
1 1 1    6   15   35 o   17.886   5.5907   0.4048   3.6121   2.0445   4.0118  -6.6162   8.3013   17.740   7.2071   18.031   8.5488 -0.2914486 11.18137 
1 1 1    6   15   37 o   24.928   7.8981   7.6611   4.4088   7.6611   4.4088  ?   ?    24.928   7.8981  ?   ?       ?      ? 
1 1 1    6   16    0 o   15.774   9.5030   2.6159   5.3204   2.6159   5.3204   2.6159   5.3204   15.774   9.5030   15.774   9.5030 -0.000000 0.000000 
1 1 1    6   16    2 o  171.477   2.7117  297.686   8.7680  304.736   10.806  284.101   15.001  174.511   3.0961  168.442   4.4529 6.069397 5.423452 
1 1 1    6   16    4 o  193.964   3.0052  375.607   11.627  362.579   15.771  391.117   17.208  190.296   4.1438  197.631   4.3536 -7.334366 6.010404 
1 1 1    6   16    6 o  373.078   3.7220  1400.23   26.479  1377.89   44.614  1412.39   32.901  370.640   6.0185  375.517   4.3807 -4.877106 7.444020 
1 1 1    6   16    8 o  174.926   3.0550   0.0000   0.0000  ?   ?   306.268   10.688  ?   ?   174.926   3.0550      ?      ? 
1 1 1    6   16   10 o  112.412   2.4277   0.0000   0.0000  ?   ?   126.462   5.4581  ?   ?   112.412   2.4277      ?      ? 
1 1 1    6   16   12 o  109.877   2.2968   0.0000   0.0000  ?   ?   120.843   5.0473  ?   ?   109.877   2.2968      ?      ? 
1 1 1    6   16   14 o  130.221   2.5159  169.097   5.0421  171.460   11.895  168.579   5.5670  130.665   4.5517  129.777   2.1448 0.8881226 5.031744 
1 1 1    6   16   16 o   52.551   4.1602   27.181   3.0805   28.874   8.1841   26.901   3.3251   53.308   7.6762   51.793   3.2099 1.514690 8.320325 
1 1 1    6   16   18 f   58.243   4.0853   35.541   3.5257   32.377   8.4688   36.204   3.8778   56.413   7.5061   60.074   3.2275 -3.660709 8.170550 
1 1 1    6   16   20 o  117.462   2.8596  137.274   5.3625  141.583   12.100  136.221   5.9820  118.366   5.1112  116.559   2.5661 1.806763 5.719172 
1 1 1    6   16   22 o   70.069   4.1869   50.437   5.2480   49.076   9.8813   50.971   6.1937   69.108   7.1492   71.031   4.3599 -1.922943 8.373755 
1 1 1    6   16   24 o   30.275   4.6549   9.9123   2.8283   13.502   3.9236   6.0289   4.0807   36.401   5.3893   24.148   7.5912 12.25315 9.309732 
1 1 1    6   16   26 o   47.197   3.2770   22.235   3.0603   19.442   3.9927   26.213   4.7647   43.690   4.5693   50.704   4.6986 -7.013580 6.554012 
1 1 1    6   16   28 o   35.564   4.6871   13.630   3.1367   14.431   3.9841   12.325   5.0875   37.520   5.3092   33.608   7.7259 3.911682 9.374278 
1 1 1    6   16   30 o   95.487   3.8372   90.284   6.0477  100.918   13.235   87.477   6.7991   98.106   6.7451   92.868   3.6606 5.238205 7.674416 
1 1 1    6   16   32 o   40.010   5.8273   19.984   3.7871   21.503   4.2848   14.563   8.0955   45.540   4.7045   34.480   10.663 11.06037 11.65462 
1 1 1    6   16   34 f   20.738   6.1261   2.6536   3.7057   2.8225   4.1915   2.0489   7.9302   19.007   7.4968   22.469   9.6910 -3.461426 12.25226 
1 1 1    6   16   36 o   17.691   7.2459   2.3438   4.0885   2.3438   4.0885  ?   ?    17.691   7.2459  ?   ?       ?      ? 
1 1 1    6   16   38 o   20.302   6.1890   2.9908   3.5499   2.1682   3.8848   7.1546   8.7400   16.847   6.9997   23.757   10.209 -6.910328 12.37802 
1 1 1    6   17    1 o  267.325   2.5261  715.570   13.503  711.009   19.242  719.996   18.955  266.482   3.6103  268.168   3.5342 -1.685791 5.052225 
1 1 1    6   17    3 o  139.661   2.3067  195.542   6.4337  186.895   9.2030  203.807   8.9977  136.632   3.3678  142.690   3.1529 -6.058075 4.613315 
1 1 1    6   17    5 o  125.688   2.6501  156.963   6.3814  162.585   10.777  153.928   7.9188  127.380   4.2303  123.996   3.1932 3.383453 5.300202 
1 1 1    6   17    7 o   75.791   3.4567   60.469   4.9880   43.541   7.5321   73.691   6.6569   65.831   5.7208   85.750   3.8816 -19.91930 6.913349 
1 1 1    6   17    9 o  149.740   2.4053  226.296   6.3899  221.160   12.240  228.220   7.4918  148.492   4.1215  150.988   2.4810 -2.495224 4.810626 
1 1 1    6   17   11 o   21.209   5.8592   1.5654   3.2448   5.9509   6.5218   0.1227   3.7407   26.463   9.5714   15.954   6.7607 10.50858 11.71832 
1 1 1    6   17   13 o  111.298   2.5650  124.354   4.6509  123.981   10.135  124.453   5.2345  111.102   4.5613  111.493   2.3475 -0.3916550 5.129943 
1 1 1    6   17   15 o  130.044   2.5226  168.368   5.0844  171.984   11.905  167.561   5.6231  130.735   4.5530  129.353   2.1735 1.381302 5.045167 
1 1 1    6   17   17 o   76.201   3.1939   57.795   3.7769   59.666   8.8435   57.377   4.1770   76.763   5.7603   75.639   2.7612 1.124344 6.387880 
1 1 1    6   17   19 o   36.575   6.1123   16.482   4.3693   6.5338   8.4423   20.121   5.1063   28.589   10.799   44.562   5.7295 -15.97309 12.22463 
1 1 1    6   17   21 o   90.721   3.1218   79.635   4.5487   89.467   10.381   77.298   5.0604   93.738   5.5371   87.703   2.8850 6.035110 6.243582 
1 1 1    6   17   23 o   42.184   6.1843   17.870   3.9774   20.884   9.7292   17.265   4.3582   43.187   11.180   41.181   5.2915 2.006371 12.36859 
1 1 1    6   17   25 o   21.413   5.5650   3.8756   3.1465   2.7085   4.2327   5.3172   4.7043   19.463   7.5687   23.363   8.1604 -3.899572 11.12996 
1 1 1    6   17   27 o   15.618   4.9335  -2.2124   3.1647  -4.1345   4.1472   0.4671   4.8966   13.118   6.1591   18.119   7.7087 -5.001377 9.867043 
1 1 1    6   17   29 o   38.464   7.2327   15.601   4.7786   19.384   10.912   14.703   5.3154   40.259   12.365   36.670   7.5065 3.589321 14.46544 
1 1 1    6   17   31 o   23.942   5.2341   6.1274   3.1743   9.9640   4.1763   0.8787   4.8847   29.809   7.0973   18.074   7.6948 11.73458 10.46814 
1 1 1    6   17   33 o   27.495   6.4119   8.4791   3.6499   8.6193   4.0785   7.9154   8.1794   27.555   7.2876   27.436   10.552 0.1195164 12.82372 
1 1 1    6   17   35 o   24.672   6.4403   6.9485   3.6322   6.8177   4.0178   7.5338   8.4964   23.849   7.5381   25.495   10.444 -1.646265 12.88059 
1 1 1    6   17   37 o   20.422   6.0421   4.6942   3.8496   5.3563   4.2896   1.9544   8.7262   20.672   7.7217   20.171   9.2952 0.5017262 12.08412 
1 1 1    6   18    0 o   24.928   11.052   9.0296   5.7726   9.0296   5.7726   9.0296   5.7726   24.928   11.052   24.928   11.052 0.000000 0.000000 
1 1 1    6   18    2 o  133.023   2.3104  177.258   6.1419  177.462   8.8657  177.070   8.5167  133.092   3.3307  132.954   3.2029 0.1378937 4.620775 
1 1 1    6   18    4 o  125.840   2.6857  158.879   6.5513  158.270   10.659  159.249   8.3052  125.607   4.2431  126.074   3.2938 -0.4667664 5.371457 
1 1 1    6   18    6 o   57.821   4.0987   32.700   4.5808   37.267   7.7165   30.214   5.6923   60.815   6.3443   54.827   5.1911 5.987377 8.197417 
1 1 1    6   18    8 o   75.077   3.0882   56.231   4.3798   57.664   7.6020   55.519   5.3586   75.741   5.0184   74.412   3.6006 1.328918 6.176440 
1 1 1    6   18   10 o   37.765   5.3409   16.683   3.5437   10.314   6.5360   19.334   4.2174   31.665   9.5390   43.866   4.8072 -12.20074 10.68181 
1 1 1    6   18   12 o   86.638   2.8561   77.499   4.2108   71.473   8.4553   79.486   4.8557   84.222   5.0197   89.055   2.7263 -4.833313 5.712220 
1 1 1    6   18   14 o   28.753   5.8401   8.1894   2.9981   8.7287   6.9256   8.0651   3.3258   29.804   9.9213   27.701   6.1641 2.103048 11.68029 
1 1 1    6   18   16 o   61.566   3.9891   39.586   3.9113   36.412   8.5830   40.418   4.3940   59.713   7.1869   63.420   3.4642 -3.706482 7.978242 
1 1 1    6   18   18 o   49.123   5.1751   25.603   4.2002   23.999   8.3941   26.138   4.8512   47.378   9.1864   50.868   4.7684 -3.490173 10.35027 
1 1 1    6   18   20 o   21.006   6.1888   1.7076   3.5044   2.3595   8.1254   1.5586   3.8843   24.362   10.123   17.650   7.1231 6.712027 12.37767 
1 1 1    6   18   22 o   67.226   4.0232   41.890   4.4504   54.060   10.111   38.965   4.9563   72.359   6.9870   62.094   3.9910 10.26463 8.046463 
1 1 1    6   18   24 o   96.791   3.8172  100.860   5.7914   88.409   12.758  104.092   6.4996   92.030   6.9314  101.552   3.2001 -9.521797 7.634492 
1 1 1    6   18   26 o   23.344   5.9712   5.0704   3.5981   4.3276   5.1988   5.7533   4.9850   22.559   8.4859   24.128   8.4029 -1.569796 11.94237 
1 1 1    6   18   28 o   43.297   6.9326   18.751   4.9055   26.563   11.179   16.888   5.4592   47.139   11.859   39.455   7.1841 7.684273 13.86512 
1 1 1    6   18   30 o   23.580   5.9201   5.7849   3.5289   6.6575   4.7790   4.7385   5.2332   24.661   8.2415   22.499   8.5010 2.162104 11.84021 
1 1 1    6   18   32 o   14.727   4.7694  -2.6679   3.2430  -0.9370   4.4075  -4.7110   4.7886   15.644   6.9609   13.810   6.5218 1.833567 9.538719 
1 1 1    6   18   34 o   34.313   5.9571   16.373   3.8789   18.156   4.3838   9.9416   8.3256   40.957   5.3517   27.668   10.645 13.28850 11.91423 
1 1 1    6   18   36 o   17.378   5.5628   1.4860   3.6736   2.4048   4.0413  -2.8859   8.8154   16.865   7.0808   17.891   8.5813 -1.025448 11.12551 
1 1 1    6   19    1 o   63.305   4.1775   40.873   5.1485   37.961   8.1171   42.833   6.6596   61.337   6.6167   65.273   5.1013 -3.935223 8.354934 
1 1 1    6   19    3 o  126.219   2.7023  159.227   6.6352  162.196   10.755  157.402   8.4312  127.124   4.2299  125.315   3.3640 1.808769 5.404518 
1 1 1    6   19    5 o   82.634   3.2518   65.668   5.1986   80.090   8.8106   57.966   6.4388   89.271   4.9348   75.996   4.2363 13.27542 6.503692 
1 1 1    6   19    7 o   34.471   6.2232   11.902   4.3517   17.323   6.8151   8.1702   5.6545   40.508   8.6644   28.435   8.9354 12.07209 12.44636 
1 1 1    6   19    9 o   62.373   3.5051   40.282   3.9944   36.447   7.1309   42.036   4.8219   60.048   5.9377   64.697   3.7265 -4.649208 7.010180 
1 1 1    6   19   11 o   49.148   4.4048   23.347   4.1996   28.959   7.0697   20.287   5.2204   53.475   6.6103   44.821   5.8236 8.654057 8.809693 
1 1 1    6   19   13 o   48.292   4.5319   23.996   4.0608   22.897   7.1493   24.520   4.9339   47.313   7.5552   49.271   5.0069 -1.957520 9.063718 
1 1 1    6   19   15 o   27.642   6.0903   7.3779   3.2424   8.2976   7.0933   7.1350   3.6456   29.284   10.040   26.001   6.8962 3.283152 12.18052 
1 1 1    6   19   17 o   23.443   5.9040   5.1832   3.0169   1.5739   7.6116   5.8559   3.2860   23.290   9.7449   23.595   6.6682 -0.3047562 11.80797 
1 1 1    6   19   19 o   89.040   3.2014   79.623   4.5130   81.733   10.265   79.118   5.0247   89.381   5.7422   88.700   2.8324 0.6810074 6.402750 
1 1 1    6   19   21 o   24.399   6.6046   5.0613   4.0904  -0.5407   9.5499   6.3199   4.5266   24.014   10.497   24.784   8.0183 -0.7704811 13.20930 
1 1 1    6   19   23 o   21.452   6.5244  -5.6999   4.3167   9.0348   9.8044  -9.2430   4.8077   30.925   11.650   11.979   5.8785 18.94677 13.04874 
1 1 1    6   19   25 o   37.108   7.4719   14.770   4.7808   16.377   11.841   14.457   5.2256   37.754   12.970   36.461   7.4237 1.292896 14.94388 
1 1 1    6   19   27 f   22.637   8.4184   0.0000   0.0000  ?   ?    4.6304   5.0874  ?   ?    22.637   8.4184      ?      ? 
1 1 1    6   19   29 o   44.308   4.5994   21.205   3.9372   25.530   5.7438   17.371   5.4076   49.095   5.8497   39.522   7.0992 9.572662 9.198801 
1 1 1    6   19   31 o   61.859   3.2906   39.920   4.0523   41.094   5.5287   38.556   5.9570   62.977   4.3894   60.740   4.9037 2.237442 6.581260 
1 1 1    6   19   33 o   16.300   5.0761  -0.0125   3.2574   1.2408   4.4632  -1.4410   4.7650   17.171   7.3342   15.428   7.0198 1.743791 10.15227 
1 1 1    6   19   35 o   19.329   5.0113   3.2304   3.0584   8.8165   4.3435  -2.2625   4.3071   25.275   7.8092   13.384   6.2826 11.89139 10.02269 
1 1 1    6   20    0 o  142.876   3.5209  204.878   10.047  204.878   10.047  204.878   10.047  142.876   3.5209  142.876   3.5209 0.000000 0.000000 
1 1 1    6   20    2 o   31.734   6.7005   10.474   4.5596   10.563   6.8215   10.402   6.1302   31.944   9.7697   31.523   9.1729 0.4206600 13.40106 
1 1 1    6   20    4 o   32.901   7.1658   10.815   5.1381   8.8074   6.6799   13.725   8.0406   29.746   9.7437   36.056   10.510 -6.310192 14.33165 
1 1 1    6   20    6 o  182.287   3.2019  335.332   11.634  354.096   16.124  314.955   16.803  187.677   4.2957  176.897   4.7493 10.78017 6.403803 
1 1 1    6   20    8 o   46.947   5.0948   22.545   4.6288   27.230   6.8390   18.584   6.2878   51.825   6.5982   42.069   7.7649 9.755856 10.18970 
1 1 1    6   20   10 o   25.432   6.1821   5.4956   3.5619   8.3751   6.5391   4.2808   4.2473   29.013   9.6405   21.850   7.7417 7.163467 12.36422 
1 1 1    6   20   12 o   51.093   4.2578   28.779   3.7739   21.577   6.9032   31.849   4.5070   45.932   7.5145   56.254   4.0060 -10.32130 8.515619 
1 1 1    6   20   14 o  104.662   2.7267  106.922   4.8149  116.708   10.207  104.121   5.4607  107.458   4.7492  101.866   2.6803 5.591507 5.453341 
1 1 1    6   20   16 o   43.240   5.1170   18.461   3.6217   21.952   7.7825   17.495   4.0917   44.984   8.9681   41.496   4.9303 3.488628 10.23395 
1 1 1    6   20   18 o   74.281   3.7351   55.743   4.3080   56.848   10.024   55.493   4.7711   74.316   6.7440   74.247   3.2130 0.6896210E-01 7.470250 
1 1 1    6   20   20 o   30.110   6.9566   6.0889   4.0101   17.678   9.6125   3.6470   4.4124   39.304   11.502   20.915   7.8277 18.38904 13.91321 
1 1 1    6   20   22 o   36.147   6.8493   15.150   4.5662   10.603   10.497   16.211   5.0711   32.721   12.108   39.573   6.4073 -6.851742 13.69852 
1 1 1    6   20   24 o  112.741   3.4693  131.247   6.6112  127.669   13.543  132.367   7.5752  111.031   6.0986  114.452   3.3093 -3.421600 6.938604 
1 1 1    6   20   26 o   73.426   4.2638   0.0000   0.0000  ?   ?    55.105   6.2614  ?   ?    73.426   4.2638      ?      ? 
1 1 1    6   20   28 o   64.539   3.5184   43.522   4.4654   43.358   6.9602   43.636   5.8212   64.179   5.4225   64.899   4.4848 -0.7203751 7.036887 
1 1 1    6   20   30 o   37.571   5.2141   15.873   3.8473   25.056   5.7454   8.4086   5.1801   48.324   5.9447   26.818   8.5678 21.50576 10.42821 
1 1 1    6   20   32 o   26.844   5.4355   8.1951   3.6792   15.363   5.2502   1.2787   5.1572   35.692   7.5832   17.997   7.7892 17.69564 10.87094 
1 1 1    6   20   34 o   17.330   5.2566   2.3675   3.2652   2.3553   4.5357   2.3808   4.7044   17.247   7.3809   17.414   7.4867 -0.1669521 10.51320 
1 1 1    6   21    1 o   64.035   4.0977   40.883   5.1658   44.847   8.1951   38.269   6.6544   66.524   6.1595   61.545   5.4061 4.978928 8.195404 
1 1 1    6   21    3 o   24.028   6.5652   4.0157   4.4906   2.9194   6.6581   4.9305   6.0822   23.358   9.3676   24.698   9.2008 -1.340101 13.13037 
1 1 1    6   21    5 o   49.325   6.1426   24.414   5.8246   20.071   7.4097   31.437   9.4228   43.386   8.8458   55.264   8.5253 -11.87783 12.28527 
1 1 1    6   21    7 o   88.615   3.0867   80.119   5.1335   76.229   8.8491   82.092   6.3024   86.850   5.0945   90.381   3.4866 -3.530602 6.173355 
1 1 1    6   21    9 o   82.196   2.9669   68.800   4.5998   65.706   7.8601   70.412   5.6725   80.674   4.8715   83.718   3.3879 -3.044548 5.933777 
1 1 1    6   21   11 o   72.123   3.6761   52.978   5.2650   49.655   7.7693   55.801   7.1596   69.956   5.5530   74.291   4.8186 -4.335419 7.352196 
1 1 1    6   21   13 o   80.148   5.2262   65.319   8.3773   65.319   8.3773  ?   ?    80.148   5.2262  ?   ?       ?      ? 
1 1 1    6   21   15 o   58.231   4.0749   32.614   3.9220   38.455   8.6855   31.118   4.3957   60.973   7.1225   55.489   3.9609 5.483589 8.149732 
1 1 1    6   21   17 o   24.770   6.4938   5.1908   3.6399   5.1664   8.2808   5.1966   4.0524   26.733   10.539   22.807   7.5892 3.926592 12.98750 
1 1 1    6   21   19 o   37.090   6.6655   16.657   4.5079   10.330   10.156   18.210   5.0307   32.188   11.909   41.991   5.9902 -9.802250 13.33099 
1 1 1    6   21   21 o   19.413   6.2003  -1.5226   4.2570  -2.6354   9.3031  -1.2279   4.7877   22.331   10.020   16.496   7.3065 5.834251 12.40066 
1 1 1    6   21   23 o   65.820   4.8546   41.812   5.3301   51.889   11.744   39.198   5.9817   69.716   8.4226   61.924   4.8299 7.792351 9.709188 
1 1 1    6   21   25 o   50.404   5.7936   0.0000   0.0000  ?   ?    26.460   5.8404  ?   ?    50.404   5.7936      ?      ? 
1 1 1    6   21   27 f   21.760   6.2733   2.8921   4.6475 -11.0332   10.251   6.4952   5.2142   18.996   9.1459   24.523   8.5888 -5.527063 12.54652 
1 1 1    6   21   29 o   21.860   6.1476   4.3257   4.0405   3.3335   6.0969   5.1027   5.3955   21.268   8.7987   22.451   8.5881 -1.182323 12.29517 
1 1 1    6   21   31 o   17.178   5.3790   0.3198   3.6656  -0.4224   5.3367   0.9826   5.0435   16.824   7.5674   17.532   7.6464 -0.7073860 10.75792 
1 1 1    6   21   33 o   15.644   4.9933   0.0675   3.3098   0.2396   4.8210  -0.0860   4.5520   15.932   7.1776   15.357   6.9435 0.5750914 9.986506 
1 1 1    6   22    0 o   60.222   7.2294   38.178   8.4979   38.178   8.4979   38.178   8.4979   60.222   7.2294   60.222   7.2294 -0.000000 0.000000 
1 1 1    6   22    2 o   32.348   6.8444   11.178   4.8494   8.3008   7.5331   13.215   6.3371   29.580   10.327   35.117   8.9855 -5.537527 13.68886 
1 1 1    6   22    4 o   57.692   7.6597   0.0000   0.0000  ?   ?    34.099   8.8380  ?   ?    57.692   7.6597      ?      ? 
1 1 1    6   22    6 o   74.591   3.3958   54.974   4.8509   60.526   8.3015   52.095   5.9776   77.289   5.3705   71.893   4.1573 5.396080 6.791542 
1 1 1    6   22    8 o   44.700   5.4738   21.294   4.7038   17.808   6.9006   24.320   6.4289   40.646   8.7394   48.753   6.5933 -8.106346 10.94758 
1 1 1    6   22   10 o  100.305   2.8323  100.448   5.2880  105.005   9.4806   98.390   6.3712  101.753   4.6586   98.857   3.2224 2.895920 5.664504 
1 1 1    6   22   12 o   54.751   4.2146   32.618   4.1534   25.873   7.2758   35.879   5.0586   49.970   7.2802   59.533   4.2486 -9.563141 8.429217 
1 1 1    6   22   14 o   50.767   5.5570   27.451   5.4134   25.408   8.2292   29.009   7.1874   48.493   8.8101   53.041   6.7753 -4.548710 11.11404 
1 1 1    6   22   16 o   62.696   4.3357   40.777   4.3500   40.300   9.6189   40.900   4.8772   61.851   7.7758   63.541   3.8378 -1.689705 8.671353 
1 1 1    6   22   18 o   27.544   6.7976   7.7042   4.0881   4.4751   9.6405   8.4122   4.5141   27.238   11.136   27.849   7.7979 -0.6106071 13.59518 
1 1 1    6   22   20 o   27.321   6.8087   7.8627   4.6041   0.6119   9.8804   9.8739   5.2036   24.719   10.741   29.923   8.3702 -5.204369 13.61731 
1 1 1    6   22   22 o   39.043   7.1524   0.0000   0.0000  ?   ?    16.509   5.3769  ?   ?    39.043   7.1524      ?      ? 
1 1 1    6   22   24 o   62.690   4.8383   37.431   5.0584   50.599   11.318   34.144   5.6546   67.912   8.3325   57.468   4.9198 10.44355 9.676506 
1 1 1    6   22   26 o   37.784   7.0474   12.933   4.7602   28.169   10.404   8.8989   5.3535   47.696   11.104   27.873   8.6814 19.82225 14.09477 
1 1 1    6   22   28 o   42.585   6.6749   26.791   4.9623   14.748   10.948   29.906   5.5671   32.293   12.268   52.876   5.2643 -20.58251 13.34978 
1 1 1    6   22   30 o   54.842   4.7905   34.431   5.0875   34.457   6.4805   34.390   8.2133   55.793   5.8076   53.892   7.6201 1.900833 9.580949 
1 1 1    6   22   32 o   21.892   5.1553   4.8062   3.3625  -2.3879   4.9203   11.110   4.6058   14.532   6.8024   29.251   7.7482 -14.71922 10.31052 
1 1 1    6   23    1 o   72.378   4.0343   53.304   5.7255   53.874   9.0497   52.923   7.3933   72.567   6.2354   72.189   5.1208 0.3780060 8.068639 
1 1 1    6   23    5 o   68.821   5.0876   46.556   6.6449   41.710   8.0402   56.998   11.802   63.728   6.3082   73.914   7.9839 -10.18608 10.17527 
1 1 1    6   23    7 o   31.468   6.3369   9.6684   4.2856   16.135   6.9285   5.6614   5.4542   38.328   9.1517   24.608   8.7675 13.72005 12.67372 
1 1 1    6   23    9 o   28.941   6.6207   8.3951   4.1410   9.6695   7.4162   7.8178   4.9916   30.640   10.267   27.242   8.3624 3.398291 13.24143 
1 1 1    6   23   11 o   43.691   6.2322   20.820   5.2433   19.784   7.6852   21.723   7.1717   42.467   9.3031   44.915   8.2955 -2.447689 12.46449 
1 1 1    6   23   13 o   30.086   6.6334   9.8248   4.1459   8.4935   8.1971   10.283   4.8060   29.492   10.724   30.680   7.8102 -1.187862 13.26685 
1 1 1    6   23   15 o   20.624   6.2151   1.3398   4.0092  -1.3979   8.4654   2.1314   4.5521   21.980   9.7279   19.268   7.7381 2.711317 12.43020 
1 1 1    6   23   17 o   47.259   7.6685   0.0000   0.0000  ?   ?    23.528   7.2481  ?   ?    47.259   7.6685      ?      ? 
1 1 1    6   23   19 o   29.938   10.017   0.0000   0.0000  ?   ?    9.5702   7.0605  ?   ?    29.938   10.017      ?      ? 
1 1 1    6   23   21 o   24.744   6.7152   5.5043   4.6640  -2.3880   9.8813   7.7665   5.2904   22.734   10.257   26.754   8.6697 -4.020130 13.43045 
1 1 1    6   23   23 o   39.534   6.6947   19.962   4.7716   14.481   10.130   21.525   5.4092   34.037   11.967   45.031   6.0060 -10.99407 13.38936 
1 1 1    6   23   25 o   22.985   6.5805   4.1047   4.5059  -3.3604   10.124   5.9489   5.0318   22.078   10.107   23.891   8.4304 -1.813143 13.16102 
1 1 1    6   23   27 o   20.348   6.4654   0.0252   4.7071  -0.7974   9.9796   0.2606   5.3382   22.675   10.265   18.021   7.8632 4.653608 12.93070 
1 1 1    6   23   29 o   36.022   6.6609   11.839   5.5603   36.884   10.253   1.4053   6.6180   52.452   10.136   19.593   8.6453 32.85897 13.32184 
1 1 1    6   24    0 o   95.651   5.7870   93.466   10.987   93.466   10.987   93.466   10.987   95.651   5.7870   95.651   5.7870 -0.000000 0.000000 
1 1 1    6   24    2 o  105.266   4.3722   0.0000   0.0000  ?   ?   112.177   9.2050  ?   ?   105.266   4.3722      ?      ? 
1 1 1    6   24    4 o   48.008   7.9417   0.0000   0.0000  ?   ?    24.000   7.6253  ?   ?    48.008   7.9417      ?      ? 
1 1 1    6   24    6 o   88.655   3.9291   0.0000   0.0000  ?   ?    79.448   6.9666  ?   ?    88.655   3.9291      ?      ? 
1 1 1    6   24    8 o   23.985   8.9315   0.0000   0.0000  ?   ?    4.9905   5.7302  ?   ?    23.985   8.9315      ?      ? 
1 1 1    6   24   10 o   27.888   9.9669   0.0000   0.0000  ?   ?    7.6789   7.0533  ?   ?    27.888   9.9669      ?      ? 
1 1 1    6   24   12 o   63.772   4.5306   0.0000   0.0000  ?   ?    41.404   5.7785  ?   ?    63.772   4.5306      ?      ? 
1 1 1    6   24   14 o  102.457   3.2185   0.0000   0.0000  ?   ?   105.938   6.5952  ?   ?   102.457   3.2185      ?      ? 
1 1 1    6   24   16 o   42.152   5.9091   25.517   4.5829   6.0477   8.7201   32.947   5.3869   27.510   10.825   56.794   4.7424 -29.28471 11.81815 
1 1 1    6   24   18 o   47.392   6.0672   33.009   4.6110   10.856   9.1849   40.473   5.3314   31.793   11.373   62.991   4.2319 -31.19741 12.13449 
1 1 1    6   24   20 o   29.935   7.2517   8.8179   4.4306   12.557   9.9953   7.9036   4.9427   33.132   11.862   26.738   8.3444 6.393375 14.50338 
1 1 1    6   24   22 o   23.473   6.9545   1.7173   6.1190  -8.7162   9.9230   8.1189   7.7727   19.433   9.2688   27.512   10.371 -8.079302 13.90899 
1 1 1    6   24   24 o   40.901   7.5206   22.888   6.5981   13.601   10.667   28.643   8.3974   32.513   12.170   49.289   8.8389 -16.77668 15.04119 
1 1 1    6   24   26 o   18.950   9.0796  -8.6101   9.8027  -8.6101   9.8027  ?   ?    18.950   9.0796  ?   ?       ?      ? 
1 1 1    6   24   28 o   26.858   7.5884   10.993   6.2822   8.4172   9.7057   12.851   8.2415   25.035   10.758   28.681   10.705 -3.646036 15.17674 
1 1 1    6   25    1 o   47.831   9.9241   0.0000   0.0000  ?   ?    25.619   9.1757  ?   ?    47.831   9.9241      ?      ? 
1 1 1    6   25    3 o   44.616   6.6094   22.287   5.7036   19.977   8.3053   24.348   7.8464   42.069   10.004   47.163   8.6405 -5.093700 13.21873 
1 1 1    6   25    5 o   26.179   6.1913   4.2283   5.0418  -8.9012   7.7552   13.840   6.6353   17.162   8.1877   35.196   9.2894 -18.03361 12.38270 
1 1 1    6   25    7 o   31.603   7.0796   9.5005   5.0655   16.637   8.3902   5.4073   6.3543   38.260   10.604   24.947   9.3823 13.31270 14.15920 
1 1 1    6   25    9 o  115.141   3.1069  133.085   6.6953  139.525   11.881  130.087   8.1048  116.841   5.0842  113.441   3.5722 3.400200 6.213707 
1 1 1    6   25   11 o   30.665   6.2918   10.925   4.6388   1.8345   7.8956   15.716   5.7325   23.375   9.8594   37.955   7.8192 -14.58030 12.58362 
1 1 1    6   25   13 o   91.983   3.4878   85.628   5.7154   88.641   10.998   84.513   6.6898   92.614   5.9373   91.352   3.6615 1.261490 6.975578 
1 1 1    6   25   15 o   35.577   6.3169   15.321   4.4745   9.1844   8.4532   17.709   5.2739   29.967   10.891   41.186   6.4025 -11.21848 12.63373 
1 1 1    6   25   17 o   47.094   5.9655   24.941   4.5938   23.510   9.4290   25.387   5.2604   44.660   10.684   49.528   5.3106 -4.867393 11.93105 
1 1 1    6   25   19 o   18.180   6.0211  -3.5665   4.5258  -3.6009   9.6292  -3.5567   5.1275   21.245   9.7801   15.114   7.0258 6.131669 12.04213 
1 1 1    6   25   21 o   28.629   7.2586   8.2981   4.5097   10.543   10.184   7.7506   5.0297   30.924   11.808   26.334   8.4455 4.590572 14.51710 
1 1 1    6   25   23 o   39.127   7.4900   20.712   5.9488   18.544   10.116   21.858   7.3547   36.032   11.991   42.222   8.9788 -6.190308 14.98007 
1 1 1    6   25   25 o   16.135   5.4882  -5.5561   4.8541 -12.0404   9.4174  -3.2100   5.6646   16.735   8.2176   15.535   7.2769 1.199930 10.97644 
1 1 1    6   25   27 o   20.649   5.6935   4.2242   4.5405 -12.4270   8.6173   10.624   5.3422   14.716   7.3303   26.582   8.7137 -11.86578 11.38690 
1 1 1    6   26    0 o   13.465   9.4783  -8.0651   9.3071  -8.0651   9.3071  -8.0651   9.3071   13.465   9.4783   13.465   9.4783 -0.000000 0.000000 
1 1 1    6   26    2 o   61.746   6.2145   42.391   7.0832   55.754   9.9086   28.427   10.129   73.236   6.7649   50.257   10.427 22.97904 12.42896 
1 1 1    6   26    4 o   29.136   7.1028   7.6095   5.1383   13.600   8.1400   3.6412   6.6251   34.815   10.677   23.456   9.3700 11.35980 14.20553 
1 1 1    6   26    6 o   28.445   7.4061   7.3994   5.7351   3.6414   8.1778   11.037   8.0451   25.034   10.250   31.856   10.693 -6.822313 14.81215 
1 1 1    6   26    8 o  104.235   3.4248  110.476   6.6958  112.992   11.755  109.267   8.1466  104.711   5.6131  103.759   3.9258 0.9520416 6.849672 
1 1 1    6   26   10 o   22.923   6.4935   0.2107   4.7461   8.9268   7.9326  -4.6490   5.9232   29.629   10.572   16.216   7.5432 13.41323 12.98708 
1 1 1    6   26   12 o   70.120   4.1982   50.464   5.4159   52.874   9.8877   49.431   6.4732   70.782   6.9846   69.457   4.6599 1.325218 8.396384 
1 1 1    6   26   14 o   59.563   4.7617   39.131   5.0076   33.521   9.2105   41.485   5.9664   55.579   8.2859   63.546   4.6946 -7.966900 9.523355 
1 1 1    6   26   16 o   28.443   7.0185   8.9821   4.6219   9.2030   8.6512   8.8938   5.4675   29.035   10.942   27.852   8.7926 1.183895 14.03695 
1 1 1    6   26   18 o   25.637   7.2028   5.5660   5.0718   7.4336   9.6025   4.8435   5.9729   28.042   11.248   23.233   8.9998 4.809399 14.40555 
1 1 1    6   26   20 o   20.472   6.4495   0.4256   5.0250  -2.0649   9.4858   1.3972   5.9246   21.363   9.7808   19.581   8.4094 1.782522 12.89891 
1 1 1    6   26   22 o   30.099   6.7973   5.3207   4.6491   23.506   9.6281  -0.2087   5.3091   42.603   11.165   17.594   7.7560 25.00836 13.59454 
1 1 1    6   26   24 o   24.202   6.8689   6.4018   4.5704   8.3974   9.2033   5.7485   5.2655   25.988   10.784   22.415   8.5103 3.572508 13.73772 
1 1 1    6   26   26 o   22.214   6.6972   5.0553   4.6505   7.2280   9.5931   4.3879   5.3171   24.078   10.523   20.349   8.2870 3.728867 13.39443 
1 1 1    6   27    1 o   48.253   7.1489   26.964   6.8965   38.427   9.6522   15.008   9.8574   60.174   8.0203   36.332   11.836 23.84135 14.29780 
1 1 1    6   27    3 o   36.072   7.9262   15.100   6.7739   20.325   8.7789   7.4119   10.649   42.122   10.456   30.021   11.915 12.10076 15.85250 
1 1 1    6   27    5 o   53.796   5.8114   30.946   6.2509   31.933   8.9054   29.987   8.7762   54.673   8.1443   52.919   8.2922 1.753941 11.62280 
1 1 1    6   27    7 o   30.196   7.5583   9.7157   5.7216   8.9438   8.2680   10.425   7.9259   29.520   10.767   30.872   10.610 -1.351212 15.11659 
1 1 1    6   27    9 o   22.715   7.2472  -1.9105   6.6611  -0.9491   8.0724  -3.9618   11.792   21.408   9.4838   24.023   10.961 -2.615753 14.49430 
1 1 1    6   27   11 o   44.891   6.4495   22.755   5.5636   25.482   8.4414   20.660   7.3976   47.224   9.2679   42.557   8.9718 4.667000 12.89906 
1 1 1    6   27   13 o   58.887   5.2730   37.155   6.1371   45.358   9.5383   31.360   8.0170   64.335   7.4130   53.438   7.5012 10.89667 10.54609 
1 1 1    6   27   15 o   19.656   6.2483  -1.8942   4.7988   1.6834   8.4375  -3.6049   5.8344   23.000   9.9590   16.312   7.5487 6.688280 12.49659 
1 1 1    6   27   17 o   33.041   6.6217   14.335   4.6408   7.9917   9.1779   16.515   5.3792   27.822   11.055   38.261   7.2917 -10.43867 13.24348 
1 1 1    6   27   19 o   24.300   6.7599   5.7088   4.4732   3.2689   9.3471   6.4336   5.0944   24.403   10.523   24.197   8.4881 0.2060184 13.51980 
1 1 1    6   27   21 o   20.456   6.4015   1.3027   4.3826   5.8176   9.1723  -0.0331   4.9890   24.260   10.442   16.652   7.4077 7.607985 12.80301 
1 1 1    6   27   23 f   15.287   5.2049  -3.8241   4.4995 -12.1061   9.2121  -1.2293   5.1564   15.404   7.6597   15.170   7.0494 0.2344103 10.40988 
1 1 1    6   28    0 o   14.735   10.063  -3.2265   8.7754  -3.2265   8.7754  -3.2265   8.7754   14.735   10.063   14.735   10.063 0.000000 0.000000 
1 1 1    6   28    2 o   40.770   7.9673   20.204   6.7784   22.699   9.0678   17.045   10.205   43.963   10.452   37.577   12.028 6.386078 15.93461 
1 1 1    6   28    4 o   29.150   7.6086   8.7934   5.9197   10.576   8.2557   6.9066   8.4927   30.815   10.806   27.485   10.714 3.330057 15.21711 
1 1 1    6   28    6 o   27.112   7.2018   7.4496   5.2963   6.5177   8.0595   8.1579   7.0264   26.607   10.424   27.618   9.9401 -1.011095 14.40361 
1 1 1    6   28    8 o   33.863   7.3443   14.329   5.6234   10.185   8.8674   17.117   7.2730   29.932   11.118   37.795   9.5998 -7.862850 14.68868 
1 1 1    6   28   10 o   19.311   6.2588  -3.4903   5.5922  -6.7973   8.2457  -0.6738   7.6096   18.146   8.5661   20.475   9.1274 -2.328672 12.51751 
1 1 1    6   28   12 o   16.690   5.5295  -5.4012   4.7101 -10.7034   7.6840  -2.2098   5.9614   15.973   7.7366   17.407   7.9022 -1.433892 11.05894 
1 1 1    6   28   14 o   20.623   6.3377  -0.9942   4.5780   6.6137   8.3904  -4.2191   5.4628   26.078   10.492   15.168   7.1121 10.91017 12.67533 
1 1 1    6   28   16 o   23.014   6.6996   3.6898   4.5358   6.2952   8.6057   2.6876   5.3373   25.914   10.546   20.114   8.2654 5.799660 13.39924 
1 1 1    6   28   18 o   18.821   6.1239  -0.9641   4.6347   0.9649   9.1770  -1.6245   5.3698   21.537   9.7843   16.104   7.3670 5.433418 12.24772 
1 1 1    6   28   20 o   21.486   6.1174   4.6088   4.6617  -7.6585   9.5164   8.4818   5.3472   17.720   8.5906   25.252   8.7116 -7.531363 12.23477 
1 1 1    6   28   22 o   24.826   6.7695   8.5261   4.7750   4.8770   9.6426   9.7117   5.4962   22.969   10.256   26.682   8.8384 -3.712721 13.53895 
1 1 1    6   29    1 o   25.486   7.2996   5.3048   5.8992   7.8596   8.1469   2.4887   8.5532   27.439   10.536   23.532   10.105 3.906467 14.59912 
1 1 1    6   29    3 o   34.881   8.0280   14.978   6.3757   12.851   8.4025   17.864   9.7885   32.456   10.928   37.306   11.763 -4.849487 16.05595 
1 1 1    6   29    5 o   24.372   7.5111   2.1793   6.6296   3.5594   8.0005  -0.8451   11.843   23.944   10.003   24.801   11.208 -0.8576889 15.02214 
1 1 1    6   29    7 o   28.931   7.4112   8.9598   5.4011   10.923   8.7947   7.7711   6.8436   30.857   11.119   27.005   9.8011 3.852364 14.82232 
1 1 1    6   29    9 o   19.439   6.2734  -2.2615   5.3350  -3.8179   8.6138  -1.2929   6.7952   19.884   9.1905   18.994   8.5415 0.8894958 12.54677 
1 1 1    6   29   11 o   22.589   6.5431   4.1878   4.9396  -1.2173   8.4246   7.0195   6.0978   20.378   9.2888   24.799   9.2177 -4.421011 13.08617 
1 1 1    6   29   13 o   26.964   7.0129   7.2593   4.6585   11.063   8.4760   5.6131   5.5762   30.355   10.918   23.572   8.8041 6.783239 14.02571 
1 1 1    6   29   15 o   17.477   5.9547  -7.9579   6.2016 -11.0172   8.5153  -4.5025   9.0497   16.068   7.8675   18.887   8.9408 -2.818939 11.90943 
1 1 1    6   29   17 o   24.327   6.8937   6.2395   4.5768   11.765   8.9510   4.2834   5.3257   28.044   10.986   20.610   8.3312 7.433662 13.78741 
1 1 1    6   29   19 o   22.482   6.6915   6.4063   4.8694   5.1772   9.7602   6.8136   5.6186   22.383   10.141   22.582   8.7327 -0.1992683 13.38309 
1 1 1    6   30    2 o   29.565   10.740   0.0000   0.0000  ?   ?    11.228   8.2199  ?   ?    29.565   10.740      ?      ? 
1 1 1    6   30    4 o   22.262   6.8796   2.0559   5.8323   4.7309   8.5513  -0.2707   7.9752   24.095   10.217   20.429   9.2163 3.665346 13.75928 
1 1 1    6   30    6 o   21.276   6.6023   0.1086   5.6765  -5.4031   8.3525   4.8393   7.7383   18.535   8.7119   24.018   9.9228 -5.482756 13.20457 
1 1 1    6   30    8 f   41.545   6.0447   14.819   5.5318   42.895   9.9429   2.2325   6.6572   61.786   8.0463   21.304   9.0228 40.48236 12.08937 
1 1 1    6   30   10 o   19.192   6.1134  -0.4472   5.0491  -6.2791   8.6553   2.5611   6.2163   18.060   8.6240   20.324   8.6674 -2.264359 12.22688 
1 1 1    6   30   12 o   24.228   6.8084   4.3200   4.8715   13.603   8.6365  -0.0115   5.8995   30.585   11.019   17.871   7.9996 12.71457 13.61677 
1 1 1    6   30   14 f   17.834   5.9173  -3.4571   4.7962   4.7020   8.7382  -6.9749   5.7377   22.144   9.8312   13.524   6.5882 8.619234 11.83463 
1 1 1    6   30   16 o   21.294   6.5226   4.6584   4.7940   4.6018   9.2053   4.6795   5.6156   22.039   9.9243   20.548   8.4668 1.491068 13.04525 
1 1 1    6   31    1 o   28.331   7.6373   11.117   5.9650   12.241   9.1479   10.286   7.8677   29.119   11.170   27.543   10.419 1.575125 15.27460 
1 1 1    6   31    3 o   24.942   7.2029   7.3198   5.6595   8.0298   8.5758   6.7719   7.5328   25.604   10.492   24.280   9.8718 1.323198 14.40586 
1 1 1    6   31    5 o   20.002   6.3187  -1.6331   5.7358 -11.7345   8.6818   6.1910   7.6408   16.069   7.8904   23.935   9.8716 -7.865808 12.63747 
1 1 1    6   31    7 o   26.060   7.4277   7.5555   5.9628   13.568   9.4479   3.5755   7.6871   30.155   11.414   21.964   9.5080 8.191414 14.85542 
1 1 1    6   31    9 f   32.851   9.4927   0.0000   0.0000  ?   ?    15.441   6.5876  ?   ?    32.851   9.4927      ?      ? 
1 1 1    6   31   11 o   16.356   7.6691   0.0000   0.0000  ?   ?   -1.3288   6.3520  ?   ?    16.356   7.6691      ?      ? 
1 1 1    6   32    0 o   18.799   11.468   7.6078   7.9669   7.6078   7.9669   7.6078   7.9669   18.799   11.468   18.799   11.468 0.000000 0.000000 
1 1 1    6   32    2 o   20.304   6.6167   3.0855   6.0396   5.8615   9.9551   1.4687   7.5976   21.847   10.010   18.762   8.6564 3.085062 13.23343 
1 1 1    6   32    4 o   17.176   5.9771  -9.6097   6.8314 -16.6190   8.9904  -0.0343   10.508   14.316   7.1872   20.037   9.5522 -5.720511 11.95411 
1 1 1    6   32    6 o   22.871   6.9369   6.0178   5.8199   2.8544   9.1287   8.1840   7.5542   21.393   9.7292   24.350   9.8906 -2.957720 13.87381 
1 1 1    7    0    1 o  144.367   1.7644  208.527   5.0926  208.527   5.0926  208.527   5.0926  144.367   1.7644  144.367   1.7644 0.000000 0.000000 
1 1 1    7    0    3 o  144.861   1.7756  209.959   5.1426  209.959   5.1426  209.959   5.1426  144.861   1.7756  144.861   1.7756 -0.000000 0.000000 
1 1 1    7    0    5 o  318.283   2.5143  1013.37   16.003  1013.37   16.003  1013.37   16.003  318.283   2.5143  318.283   2.5143 -0.000000 0.000000 
1 1 1    7    0    7 o  488.533   3.6775  2387.66   35.927  2387.66   35.927  2387.66   35.927  488.533   3.6775  488.533   3.6775 0.000000 0.000000 
1 1 1    7    0    9 o  571.875   4.9090  3272.22   56.137  3272.22   56.137  3272.22   56.137  571.875   4.9090  571.875   4.9090 -0.000000 0.000000 
1 1 1    7    0   11 o  433.988   3.8811  1884.25   33.681  1884.25   33.681  1884.25   33.681  433.988   3.8811  433.988   3.8811 -0.000000 0.000000 
1 1 1    7    0   13 o   55.825   2.9262   31.423   3.2481   31.423   3.2481   31.423   3.2481   55.825   2.9262   55.825   2.9262 0.000000 0.000000 
1 1 1    7    0   15 o   14.182   7.7777   2.8414   3.1175   2.8414   3.1175   2.8414   3.1175   14.182   7.7777   14.182   7.7777 0.000000 0.000000 
1 1 1    7    0   17 o  134.810   3.1659  182.091   8.5255  182.091   8.5255  182.091   8.5255  134.810   3.1659  134.810   3.1659 0.000000 0.000000 
1 1 1    7    0   19 o   69.479   4.5585   48.920   6.2787   48.920   6.2787   48.920   6.2787   69.479   4.5585   69.479   4.5585 -0.000000 0.000000 
1 1 1    7    0   21 o  123.995   4.9662  154.631   12.273  154.631   12.273  154.631   12.273  123.995   4.9662  123.995   4.9662 -0.000000 0.000000 
1 1 1    7    0   23 o  114.735   3.5962  132.154   8.2344  132.154   8.2344  132.154   8.2344  114.735   3.5962  114.735   3.5962 0.000000 0.000000 
1 1 1    7    0   25 o   51.147   5.8834   27.274   5.8825   27.274   5.8825   27.274   5.8825   51.147   5.8834   51.147   5.8834 0.000000 0.000000 
1 1 1    7    0   27 o  149.512   3.4547  224.280   10.318  224.280   10.318  224.280   10.318  149.512   3.4547  149.512   3.4547 0.000000 0.000000 
1 1 1    7    0   29 f   13.731   8.8978   0.2174   5.6051   0.2174   5.6051   0.2174   5.6051   13.731   8.8978   13.731   8.8978 0.000000 0.000000 
1 1 1    7    0   31 o   12.455   8.3700  -1.6359   5.7064  -1.6359   5.7064  -1.6359   5.7064   12.455   8.3700   12.455   8.3700 -0.000000 0.000000 
1 1 1    7    0   33 o  122.630   5.7143  153.491   13.950  153.491   13.950  153.491   13.950  122.630   5.7143  122.630   5.7143 0.000000 0.000000 
1 1 1    7    0   35 o   13.227   9.2984  -7.4627   8.9009  -7.4627   8.9009  -7.4627   8.9009   13.227   9.2984   13.227   9.2984 0.000000 0.000000 
1 1 1    7    0   37 o   13.145   9.2330  -6.9919   8.7396  -6.9919   8.7396  -6.9919   8.7396   13.145   9.2330   13.145   9.2330 -0.000000 0.000000 
1 1 1    7    0   39 o   57.334   9.9140   37.555   10.436   37.555   10.436   37.555   10.436   57.334   9.9140   57.334   9.9140 0.000000 0.000000 
1 1 1    7    0   41 o   9.7779   6.9212  -4.6864   5.1316  -4.6864   5.1316  -4.6864   5.1316   9.7779   6.9212   9.7779   6.9212 0.000000 0.000000 
1 1 1    7    0   43 o   11.073   7.4924  -0.6534   4.7098  -0.6534   4.7098  -0.6534   4.7098   11.073   7.4924   11.073   7.4924 -0.000000 0.000000 
1 1 1    7    1    0 o   86.365   1.6839   74.680   2.9062   74.680   2.9062   74.680   2.9062   86.365   1.6839   86.365   1.6839 0.000000 0.000000 
1 1 1    7    1    2 o  216.366   1.6443  469.557   6.6590  464.610   11.671  471.945   8.1082  215.508   2.7078  217.224   1.8663 -1.716110 3.288663 
1 1 1    7    1    4 o  353.635   2.1015  1250.19   14.688  1245.24   19.325  1256.97   22.603  352.817   2.7386  354.453   3.1884 -1.635773 4.203093 
1 1 1    7    1    6 o  225.823   1.3685  510.028   6.1807  511.302   8.7814  508.776   8.7008  226.102   1.9419  225.543   1.9289 0.5590820 2.737062 
1 1 1    7    1    8 o  274.766   1.7423  755.094   9.4376  755.218   14.639  755.006   12.346  274.781   2.6637  274.751   2.2467 0.2951050E-01 3.484695 
1 1 1    7    1   10 o  319.396   1.9831  1019.59   12.483  1024.68   19.403  1015.99   16.306  320.071   3.0310  318.721   2.5581 1.350220 3.966218 
1 1 1    7    1   12 o   98.121   1.5650   95.068   2.9962   91.028   3.8009  101.698   4.8693   95.404   1.9920  100.838   2.4144 -5.434280 3.130082 
1 1 1    7    1   14 o  362.764   2.8919  1316.57   20.982  1322.03   29.668  1311.11   29.677  363.517   4.0807  362.012   4.0989 1.505035 5.783867 
1 1 1    7    1   16 o  320.770   2.5208  1016.83   15.510  986.211   19.228  1073.84   26.239  313.970   3.0621  327.570   4.0051 -13.60007 5.041581 
1 1 1    7    1   18 o  162.411   2.2569  263.915   7.3308  264.798   10.391  263.039   10.344  162.682   3.1936  162.141   3.1899 0.5411224 4.513787 
1 1 1    7    1   20 o  528.346   4.1501  2796.88   43.851  2816.88   62.443  2777.42   61.597  530.206   5.8885  526.486   5.8498 3.719849 8.300299 
1 1 1    7    1   22 o  234.938   3.5896  552.664   16.867  552.664   16.867  ?   ?   234.938   3.5896  ?   ?       ?      ? 
1 1 1    7    1   24 o   64.064   3.5011   41.191   4.4821   38.854   6.2404   43.682   6.4416   62.185   5.0176   65.943   4.8842 -3.758480 7.002298 
1 1 1    7    1   26 o   71.357   3.9540   49.226   5.3616   44.966   6.5089   58.218   9.4562   66.831   4.8697   75.882   6.2309 -9.051071 7.908045 
1 1 1    7    1   28 f   32.999   5.9196   11.472   3.9617   8.6869   5.4140   14.683   5.8126   28.860   8.6792   37.138   8.0522 -8.278505 11.83919 
1 1 1    7    1   30 o   86.058   3.6760   75.167   5.9807   75.224   7.3516   75.056   10.284   86.310   4.2589   85.807   5.9928 0.5031204 7.351984 
1 1 1    7    1   32 f   49.264   7.0514   26.771   6.8489   38.720   9.8628   15.642   9.5180   60.912   8.0960   37.615   11.548 23.29657 14.10283 
1 1 1    7    1   34 o   76.317   4.4373   60.611   6.4178   61.488   7.9466   58.965   10.883   77.537   5.1244   75.098   7.2457 2.438118 8.874647 
1 1 1    7    1   36 o   23.198   10.540  -3.8479   10.660  -3.8479   10.660  ?   ?    23.198   10.540  ?   ?       ?      ? 
1 1 1    7    1   38 o   30.086   7.2526   6.1793   4.7175   2.2822   5.3070   20.858   10.300   19.953   8.2276   40.219   11.946 -20.26649 14.50519 
1 1 1    7    1   40 f   26.069   6.8864   6.7447   4.4651   4.6799   5.2719   11.984   8.3982   21.840   8.4563   30.299   10.871 -8.458820 13.77272 
1 1 1    7    1   42 o   18.808   5.5042   1.2204   3.6779  -3.2588   5.0466   6.2945   5.3713   14.557   6.8277   23.059   8.6352 -8.501632 11.00831 
1 1 1    7    2    1 o  329.805   2.2275  1087.82   13.860  1089.59   23.990  1086.93   16.981  329.979   3.6350  329.632   2.5757 0.3471680 4.455064 
1 1 1    7    2    3 o  466.040   2.4844  2172.79   23.154  2148.21   32.423  2198.36   33.075  463.353   3.4988  468.727   3.5282 -5.374664 4.968846 
1 1 1    7    2    5 o  169.840   1.5064  292.104   4.7087  279.262   8.4373  297.913   5.6746  167.088   2.5248  172.592   1.6439 -5.503235 3.012825 
1 1 1    7    2    7 o  423.511   2.8347  1798.23   22.514  1784.30   39.338  1805.02   27.455  422.246   4.6582  424.776   3.2317 -2.529633 5.669436 
1 1 1    7    2    9 o  316.895   2.2808  1005.13   14.144  1001.41   22.431  1007.58   18.224  316.399   3.5447  317.391   2.8709 -0.9913330 4.561516 
1 1 1    7    2   11 o  352.254   2.2979  1241.02   16.188  1255.89   23.028  1226.49   22.761  354.340   3.2494  350.168   3.2500 4.172791 4.595728 
1 1 1    7    2   13 o  222.663   1.7051  495.441   7.5900  513.736   10.911  478.289   10.565  226.642   2.4071  218.684   2.4156 7.958694 3.410199 
1 1 1    7    2   15 o  217.962   2.0272  473.239   8.5276  482.757   14.109  467.761   10.704  219.673   3.2115  216.252   2.4749 3.420990 4.054421 
1 1 1    7    2   17 o   32.694   4.7508   12.774   2.8754   16.092   3.5147   6.0583   5.0001   40.092   4.3833   25.297   8.4300 14.79456 9.501502 
1 1 1    7    2   19 o  159.177   2.2875  253.589   7.2786  250.789   10.433  256.244   10.159  158.319   3.2951  160.035   3.1740 -1.715652 4.575095 
1 1 1    7    2   21 o  358.493   4.3874  1288.78   31.445  1302.60   45.197  1275.80   43.777  360.345   6.2714  356.642   6.1374 3.702576 8.774869 
1 1 1    7    2   23 o  110.755   2.6382  123.108   5.8355  117.579   8.3433  128.403   8.1650  108.309   3.8516  113.200   3.6064 -4.891502 5.276489 
1 1 1    7    2   25 o   54.628   4.8947   27.539   5.0741   39.062   9.1186   22.371   6.1069   62.160   7.3348   47.096   6.4834 15.06363 9.789434 
1 1 1    7    2   27 o   55.226   4.9372   30.046   5.0515   28.652   6.0290   33.330   9.2540   53.274   5.6584   57.177   8.0923 -3.902786 9.874402 
1 1 1    7    2   29 o   40.030   6.6771   17.162   4.8458   17.245   5.6892   16.943   9.2486   40.494   7.2904   39.566   11.189 0.9282990 13.35425 
1 1 1    7    2   31 o   62.323   4.7828   42.267   5.4903   46.986   6.8303   33.651   9.2292   67.944   5.0265   56.701   8.1385 11.24269 9.565566 
1 1 1    7    2   33 o   42.760   6.4550   21.058   5.3617   25.203   6.9575   14.995   8.4135   49.114   7.0830   36.406   10.794 12.70787 12.91009 
1 1 1    7    2   35 o   51.564   6.2468   33.538   5.1993   38.645   6.1226   20.331   9.8455   61.417   4.9844   41.711   11.456 19.70595 12.49370 
1 1 1    7    2   37 o   59.923   5.2276   38.543   4.9363   38.728   5.5209   37.804   11.023   61.475   4.4904   58.372   9.4419 3.103397 10.45529 
1 1 1    7    2   39 o   35.891   7.1952   14.266   5.0196   12.221   5.9430   19.355   9.3759   32.392   8.9026   39.391   11.306 -6.998817 14.39049 
1 1 1    7    2   41 o   19.875   6.2820   0.1678   4.5956  -0.5339   5.4005   2.0100   8.7499   17.215   7.6812   22.535   9.9424 -5.320391 12.56396 
1 1 1    7    2   43 o   21.471   6.1718   3.5472   4.0659  -0.0238   4.9391   11.055   7.1614   16.071   7.2514   26.871   9.9890 -10.80047 12.34356 
1 1 1    7    3    0 o  424.128   4.5393  1800.35   38.495  1800.35   38.495  1800.35   38.495  424.128   4.5393  424.128   4.5393 0.000000 0.000000 
1 1 1    7    3    2 o  185.137   1.2129  342.432   4.4866  350.648   6.5217  335.051   6.1818  187.243   1.7415  183.032   1.6887 4.210892 2.425832 
1 1 1    7    3    4 o  413.360   2.4184  1705.42   19.699  1733.21   30.714  1686.00   25.675  416.197   3.6898  410.523   3.1272 5.673767 4.836725 
1 1 1    7    3    6 o  333.928   1.8579  1114.86   12.402  1130.33   17.875  1100.50   17.221  336.160   2.6586  331.696   2.5959 4.464233 3.715753 
1 1 1    7    3    8 o  334.704   2.0096  1119.18   13.305  1129.47   20.427  1111.60   17.534  336.033   3.0394  333.375   2.6298 2.657990 4.019150 
1 1 1    7    3   10 o  237.210   1.4602  562.746   6.9269  562.714   9.8521  562.777   9.7411  237.204   2.0767  237.217   2.0532 -0.1351929E-01 2.920349 
1 1 1    7    3   12 o  323.660   2.4674  1044.31   15.433  1034.29   19.418  1061.50   25.430  321.571   3.0193  325.750   3.9034 -4.179260 4.934812 
1 1 1    7    3   14 o  227.062   2.0730  516.101   9.3962  522.554   12.944  508.913   13.661  228.565   2.8316  225.558   3.0283 3.007217 4.145931 
1 1 1    7    3   16 o  174.883   1.6364  305.679   5.7010  303.205   7.7117  308.659   8.4657  174.105   2.2147  175.660   2.4097 -1.554886 3.272809 
1 1 1    7    3   18 o  246.200   2.5020  606.180   12.315  618.956   17.719  594.239   17.130  248.708   3.5621  243.693   3.5146 5.014526 5.004096 
1 1 1    7    3   20 o  250.803   2.5644  629.362   12.858  623.403   17.890  635.730   18.492  249.577   3.5841  252.028   3.6686 -2.450516 5.128808 
1 1 1    7    3   22 o  299.680   2.8067  898.784   16.806  918.079   24.414  881.406   23.169  302.726   4.0323  296.634   3.9053 6.091248 5.613428 
1 1 1    7    3   24 o  122.664   3.0660  151.862   7.1621  153.812   8.8958  148.269   12.075  123.862   3.5910  121.467   4.9705 2.394699 6.131976 
1 1 1    7    3   26 o  137.962   3.4890  191.047   9.6271  191.047   9.6271  ?   ?   137.962   3.4890  ?   ?       ?      ? 
1 1 1    7    3   28 f   53.423   4.8118   28.740   4.9249   27.920   6.1033   30.271   8.3379   52.477   5.8153   54.368   7.6679 -1.891491 9.623640 
1 1 1    7    3   30 o   91.172   3.3901   90.365   4.9168   94.995   5.5704   74.039   10.461   97.232   2.8645   85.111   6.1455 12.12099 6.780260 
1 1 1    7    3   32 o   68.789   4.0559   44.967   4.5538   42.636   5.0737   54.622   10.327   64.950   3.9059   72.629   7.1095 -7.679619 8.111805 
1 1 1    7    3   34 o   23.458   6.6658   2.8803   3.9415   2.0661   4.3982   6.2016   8.8833   18.984   7.6136   27.932   10.944 -8.947884 13.33151 
1 1 1    7    3   36 o   51.519   5.5348   27.378   4.6735   26.351   5.3111   30.902   9.8378   50.612   5.2469   52.425   9.7470 -1.813713 11.06952 
1 1 1    7    3   38 o   38.194   6.5251   18.737   4.4457   20.181   4.9909   13.190   9.7820   43.675   5.7136   32.713   11.733 10.96193 13.05022 
1 1 1    7    3   40 o   46.233   6.1816   25.688   5.1431   25.614   6.1907   25.852   9.2401   48.149   6.4287   44.316   10.560 3.833099 12.36326 
1 1 1    7    3   42 o   21.644   6.4468   4.0045   4.3388   2.7366   5.1159   7.2533   8.1893   18.917   7.9557   24.370   10.146 -5.452353 12.89361 
1 1 1    7    4    1 o  583.475   3.5388  3408.15   41.296  3404.23   58.384  3412.07   58.418  583.140   5.0060  583.810   5.0032 -0.6708984 7.077527 
1 1 1    7    4    3 o  253.717   1.4935  643.829   7.5784  638.342   10.695  649.361   10.740  252.631   2.1168  254.802   2.1074 -2.171371 2.986989 
1 1 1    7    4    5 o  365.051   2.0022  1332.82   14.615  1342.48   20.899  1323.56   20.447  366.345   2.8523  363.756   2.8105 2.589325 4.004355 
1 1 1    7    4    7 o  316.845   1.9225  1005.61   12.074  992.724   18.283  1015.57   16.078  315.038   2.9018  318.652   2.5228 -3.614014 3.845098 
1 1 1    7    4    9 o  262.395   1.6541  689.123   8.6469  694.711   11.747  682.517   12.774  263.558   2.2286  261.232   2.4450 2.326447 3.308298 
1 1 1    7    4   11 o  111.828   1.3762  124.821   3.0155  123.854   3.8850  126.286   4.7825  111.286   1.7455  112.371   2.1280 -1.085472 2.752316 
1 1 1    7    4   13 o   78.342   1.9618   61.380   3.0738   61.380   3.0738  ?   ?    78.342   1.9618  ?   ?       ?      ? 
1 1 1    7    4   15 f  421.555   2.7164  1778.37   22.901  1788.54   32.299  1768.09   32.475  422.769   3.8200  420.341   3.8629 2.427765 5.432720 
1 1 1    7    4   17 f  129.392   2.2977  167.450   5.9435  169.849   8.5545  165.211   8.2639  130.287   3.2829  128.497   3.2156 1.789673 4.595407 
1 1 1    7    4   19 o  357.645   4.3571  1280.43   31.166  1280.43   31.166  ?   ?   357.645   4.3571  ?   ?       ?      ? 
1 1 1    7    4   21 o  212.353   3.4409  451.987   14.601  450.050   21.065  453.779   20.258  211.905   4.9703  212.801   4.7597 -0.8960571 6.881815 
1 1 1    7    4   23 o  153.493   2.9442  230.653   8.5306  219.955   10.352  253.285   15.057  148.150   3.4939  158.836   4.7399 -10.68608 5.888448 
1 1 1    7    4   25 o   86.484   3.4832   71.575   5.7551   63.886   7.0116   87.451   10.075   79.757   4.3956   93.212   5.4044 -13.45514 6.966308 
1 1 1    7    4   27 o   69.758   3.7857   54.055   4.1912   57.920   4.7737   41.057   8.7548   75.972   3.1418   63.543   6.8888 12.42890 7.571417 
1 1 1    7    4   29 o   44.566   5.4660   23.874   3.7760   26.420   4.3177   15.595   7.7868   51.193   4.2170   37.939   10.086 13.25393 10.93207 
1 1 1    7    4   31 o   62.336   3.9375   38.329   4.0140   37.381   4.5008   42.011   8.8731   60.866   3.6973   63.806   6.9532 -2.939602 7.875054 
1 1 1    7    4   33 o   57.314   5.3381   37.958   4.8964   41.169   5.7069   28.997   9.5318   63.582   4.4879   51.047   9.6870 12.53505 10.67612 
1 1 1    7    4   35 o   56.818   4.9859   30.904   4.6646   28.843   5.2047   39.318   10.515   53.094   4.9014   60.542   8.6841 -7.447418 9.971871 
1 1 1    7    4   37 o   34.871   7.1785   13.375   4.8350   13.375   4.8350  ?   ?    34.871   7.1785  ?   ?       ?      ? 
1 1 1    7    4   39 o   25.614   6.1194   7.6633   4.1055   10.427   4.5485  -4.4911   9.5377   30.359   7.5205   20.870   9.6556 9.488949 12.23880 
1 1 1    7    4   41 o   17.476   5.7807  -1.2048   3.7740  -1.1287   4.1221  -1.5989   9.3836   14.493   6.5772   20.459   9.5084 -5.966009 11.56149 
1 1 1    7    5    0 o  611.908   4.5438  3746.44   55.601  3746.44   55.601  3746.44   55.601  611.908   4.5438  611.908   4.5438 0.000000 0.000000 
1 1 1    7    5    2 f  457.790   2.8208  2096.87   25.825  2106.12   36.745  2087.84   36.304  458.786   4.0046  456.793   3.9738 1.993103 5.641582 
1 1 1    7    5    4 o   81.017   1.2558   66.197   1.9697   63.385   3.1815   67.945   2.5083   79.609   1.9982   82.425   1.5216 -2.816025 2.511540 
1 1 1    7    5    6 o  290.881   2.0718  844.181   11.224  852.161   19.956  840.489   13.575  291.871   3.4186  289.890   2.3413 1.981262 4.143547 
1 1 1    7    5    8 o  232.949   1.5209  541.225   7.0377  530.470   9.3774  555.094   10.649  230.308   2.0358  235.590   2.2601 -5.281891 3.041798 
1 1 1    7    5   10 o  335.392   2.3970  1110.86   14.661  1159.99   27.289  1090.92   17.383  340.520   4.0070  330.263   2.6317 10.25720 4.793919 
1 1 1    7    5   12 o  172.478   1.7192  297.566   5.6481  297.645   6.9929  297.417   9.5792  172.515   2.0268  172.441   2.7775 0.7388306E-01 3.438369 
1 1 1    7    5   14 f  114.581   1.7145  131.304   3.9290  131.304   3.9290  ?   ?   114.581   1.7145  ?   ?       ?      ? 
1 1 1    7    5   16 o   94.613   2.4954   97.303   3.4696  101.456   3.8325   78.441   8.1676  100.715   1.9027   88.511   4.6139 12.20377 4.990805 
1 1 1    7    5   18 o  226.307   2.6716  507.795   9.9946  504.174   11.287  520.948   21.511  224.502   2.5138  228.113   4.7150 -3.611115 5.343275 
1 1 1    7    5   20 o  410.400   4.1177  1694.41   32.249  1707.77   40.098  1669.94   54.266  412.866   4.8560  407.934   6.6514 4.932404 8.235395 
1 1 1    7    5   22 f  329.123   3.3383  1070.09   18.536  1056.03   21.080  1118.04   38.919  324.713   3.2460  333.534   5.8343 -8.820404 6.676511 
1 1 1    7    5   24 o   58.401   4.0711   34.613   3.9724   34.845   4.5225   33.830   8.3106   58.941   3.8365   57.860   7.1816 1.081554 8.142137 
1 1 1    7    5   26 o   43.753   6.7962   19.396   5.9470   19.396   5.9470  ?   ?    43.753   6.7962  ?   ?       ?      ? 
1 1 1    7    5   28 o   59.842   4.0472   37.020   3.9175   37.566   4.4167   35.008   8.4828   61.131   3.6125   58.554   7.2435 2.576702 8.094365 
1 1 1    7    5   30 o   50.864   4.5389   25.585   3.9188   24.709   4.4531   28.590   8.2504   49.364   4.5105   52.364   7.8779 -2.999687 9.077817 
1 1 1    7    5   32 o   56.947   4.6519   32.810   4.1378   32.354   4.5846   34.811   9.6100   56.504   4.0568   57.389   8.3727 -0.8848267 9.303755 
1 1 1    7    5   34 o   67.600   4.5393   48.091   5.1459   48.750   5.8898   45.963   10.578   69.266   4.2516   65.933   8.0216 3.332520 9.078671 
1 1 1    7    5   36 o   39.221   6.7610   15.245   4.4160   13.527   4.9185   22.389   10.029   35.145   7.2450   43.296   11.417 -8.150806 13.52209 
1 1 1    7    5   38 o   38.625   6.6059   18.045   4.4257   18.540   4.9602   16.114   9.8011   41.774   5.9370   35.476   11.803 6.298206 13.21173 
1 1 1    7    5   40 o   49.199   6.0131   27.219   4.5244   26.744   5.0409   29.186   10.261   50.466   4.9944   47.932   10.940 2.533047 12.02628 
1 1 1    7    5   42 o   28.128   5.9688   12.391   3.7197   13.437   4.1573   8.1915   8.3282   32.958   6.5394   23.298   9.9870 9.659889 11.93750 
1 1 1    7    6    1 o  299.962   1.8450  899.199   10.947  905.140   16.800  894.816   14.430  300.818   2.7924  299.107   2.4122 1.711151 3.690040 
1 1 1    7    6    3 o  156.323   1.6420   0.0000   0.0000  ?   ?   244.389   5.1337  ?   ?   156.323   1.6420      ?      ? 
1 1 1    7    6    5 o  347.728   1.9370  1209.28   13.469  1215.76   19.220  1203.01   18.882  348.644   2.7563  346.812   2.7223 1.832092 3.874029 
1 1 1    7    6    7 o  265.427   1.7932  704.743   9.5138  700.910   13.671  708.342   13.248  264.726   2.5821  266.127   2.4891 -1.401276 3.586449 
1 1 1    7    6    9 o  464.555   2.8777  2155.01   26.689  2221.71   39.155  2097.13   36.475  471.253   4.1543  457.858   3.9832 13.39487 5.755365 
1 1 1    7    6   11 o  144.171   1.8476  207.869   5.3273  207.869   5.3273  ?   ?   144.171   1.8476  ?   ?       ?      ? 
1 1 1    7    6   13 o  522.497   4.9155  2740.34   48.854  2751.64   60.457  2719.06   82.931  524.211   5.7665  520.783   7.9621 3.427429 9.830946 
1 1 1    7    6   15 o  309.431   2.3970  956.566   14.435  951.431   18.380  964.832   23.319  308.372   2.9802  310.489   3.7552 -2.116608 4.794037 
1 1 1    7    6   17 o  228.715   2.4774  535.952   8.6509  543.060   9.5691  504.152   20.239  233.012   2.0534  224.419   4.5092 8.593292 4.954715 
1 1 1    7    6   19 o  121.246   2.4546  150.295   4.7135  152.385   5.2716  141.963   10.527  123.425   2.1355  119.068   4.4204 4.357101 4.909245 
1 1 1    7    6   21 o  307.321   3.3145  945.771   18.826  943.940   22.638  949.877   33.897  306.991   3.6872  307.652   5.5090 -0.6611633 6.629049 
1 1 1    7    6   23 o  375.238   3.8623  1410.79   26.795  1401.60   32.202  1431.45   48.314  373.684   4.3087  376.792   6.4112 -3.108124 7.724508 
1 1 1    7    6   25 o   83.441   3.0723   69.936   4.0160   69.881   4.4605   70.172   9.2279   83.503   2.6709   83.378   5.5338 0.1250916 6.144590 
1 1 1    7    6   27 o   73.068   3.9215   54.832   5.4913   56.963   6.9264   51.225   9.0101   75.147   4.6086   70.988   6.3462 4.159348 7.843029 
1 1 1    7    6   29 o   77.841   3.3029   56.940   4.1310   54.199   4.5784   68.940   9.5810   73.422   3.1179   82.259   5.8237 -8.836761 6.605764 
1 1 1    7    6   31 o  126.324   2.9267  159.679   6.0602  158.402   6.8246  164.438   13.178  125.549   2.7179  127.099   5.1842 -1.549789 5.853470 
1 1 1    7    6   33 o  110.083   3.6785  127.499   7.6052  135.366   9.4570  113.100   12.795  115.507   4.0937  104.659   6.1129 10.84808 7.357013 
1 1 1    7    6   35 o   48.474   6.5774   29.220   4.6331   31.094   5.1108   20.578   10.975   55.195   4.6298   41.754   12.313 13.44106 13.15477 
1 1 1    7    6   37 o   50.607   5.0984   26.683   5.1603   26.683   5.1603  ?   ?    50.607   5.0984  ?   ?       ?      ? 
1 1 1    7    6   39 o   36.776   7.5896   16.334   5.4792   14.455   6.4480   21.215   10.394   34.335   9.2010   39.216   12.073 -4.881290 15.17915 
1 1 1    7    6   41 o   18.364   5.8449   0.7251   3.9471   1.8936   4.3535  -4.6717   9.3560   17.556   7.3591   19.171   9.0827 -1.614899 11.68984 
1 1 1    7    7    0 o  159.922   2.4029  255.944   7.6818  255.944   7.6818  255.944   7.6818  159.922   2.4029  159.922   2.4029 0.000000 0.000000 
1 1 1    7    7    2 o  161.052   1.6923  259.532   5.4475  255.632   7.8102  263.227   7.6019  159.873   2.4426  162.232   2.3429 -2.358566 3.384637 
1 1 1    7    7    4 o  615.755   4.5711  3794.34   56.279  3836.96   80.660  3753.92   78.564  619.118   6.5141  612.391   6.4145 6.726501 9.142154 
1 1 1    7    7    6 o   67.973   1.6625   46.219   2.2403   46.137   3.3993   46.282   2.9787   67.919   2.5025   68.027   2.1893 -0.1077652 3.325001 
1 1 1    7    7    8 o  591.427   4.0261  3506.59   46.948  3537.41   61.583  3463.82   72.545  594.574   5.1788  588.279   6.1658 6.294861 8.052147 
1 1 1    7    7   10 o  137.775   1.9486  188.725   5.3354  199.475   8.0970  180.474   7.0931  141.221   2.8668  134.329   2.6402 6.892197 3.897286 
1 1 1    7    7   12 o  409.000   3.9762  1673.77   30.458  1678.17   53.488  1671.66   37.052  409.307   6.5340  408.692   4.5330 0.6152649 7.952395 
1 1 1    7    7   14 o  200.895   2.1748  402.272   8.6910  417.998   13.086  389.862   11.625  204.390   3.2013  197.400   2.9446 6.989868 4.349553 
1 1 1    7    7   16 o  203.739   2.2871  414.992   9.2852  419.040   13.764  411.611   12.579  204.646   3.3629  202.833   3.1007 1.813278 4.574205 
1 1 1    7    7   18 o  216.715   2.5711  457.502   8.9914  449.141   10.038  491.439   20.223  211.892   2.3687  221.539   4.5642 -9.646912 5.142200 
1 1 1    7    7   20 o  241.895   2.8799  579.982   12.516  572.323   14.707  600.093   23.832  239.118   3.0753  244.673   4.8701 -5.555237 5.759793 
1 1 1    7    7   22 o  175.612   2.5348  313.672   7.3913  317.381   8.4026  300.985   15.540  178.059   2.3595  173.164   4.4871 4.895355 5.069599 
1 1 1    7    7   24 o   57.725   4.1537   35.020   3.3797   35.638   3.6743   31.626   8.6134   59.627   3.0811   55.822   7.7150 3.804455 8.307471 
1 1 1    7    7   26 o   79.241   2.7410   62.969   4.3440   62.969   4.3440  ?   ?    79.241   2.7410  ?   ?       ?      ? 
1 1 1    7    7   28 o   99.145   3.4008  100.170   6.4283  102.158   8.0132   96.579   10.767  100.703   3.9786   97.587   5.5166 3.116486 6.801630 
1 1 1    7    7   30 o  123.844   2.9010  159.154   5.9114  162.450   6.7164  147.826   12.453  127.163   2.6408  120.525   5.1661 6.637909 5.801982 
1 1 1    7    7   32 o   90.964   3.6766   92.513   5.3304   98.796   6.0794   71.623   11.085   98.971   3.0713   82.957   6.6811 16.01370 7.353231 
1 1 1    7    7   34 o   47.414   5.9711   23.274   4.3355   22.571   4.8012   26.380   10.092   46.911   5.1174   47.918   10.790 -1.007221 11.94216 
1 1 1    7    7   36 o   42.779   6.4184   16.540   4.3653   13.830   4.8050   29.346   10.446   35.596   6.9987   49.963   10.761 -14.36720 12.83680 
1 1 1    7    7   38 o   48.415   6.2380   26.728   4.7604   26.817   5.3596   26.397   10.361   50.678   5.2878   46.152   11.300 4.526295 12.47604 
1 1 1    7    7   40 o   53.223   6.5518   37.839   6.0009   43.837   7.3533   25.879   10.383   63.545   5.7859   42.901   11.757 20.64459 13.10369 
1 1 1    7    7   42 o   16.729   5.5082  -1.4626   3.7453  -2.7458   4.2900   2.6503   7.6805   13.273   6.2402   20.185   9.0785 -6.911084 11.01632 
1 1 1    7    8    1 o  157.666   1.3915  248.549   4.3870  242.018   6.1560  255.288   6.2535  155.562   1.9786  159.770   1.9570 -4.207886 2.782981 
1 1 1    7    8    3 f  396.289   2.5075  1570.95   19.874  1558.91   28.111  1582.99   28.100  394.770   3.5604  397.807   3.5319 -3.037781 5.015065 
1 1 1    7    8    5 o  239.826   1.7313  573.515   8.2565  590.847   12.438  559.861   11.040  243.054   2.5587  236.598   2.3330 6.455887 3.462614 
1 1 1    7    8    7 o  627.896   3.8284  3943.47   48.051  3994.29   69.276  3896.34   66.707  631.788   5.4825  624.003   5.3450 7.784546 7.656853 
1 1 1    7    8    9 o  331.839   2.6783  1099.80   17.689  1119.23   26.454  1084.09   23.788  334.480   3.9546  329.198   3.6131 5.281860 5.356570 
1 1 1    7    8   11 o  332.154   3.3968  1094.62   20.831  1129.45   37.833  1079.47   24.954  335.853   5.6324  328.455   3.7986 7.398193 6.793634 
1 1 1    7    8   13 o  267.960   2.4432  717.948   13.063  726.714   19.188  710.374   17.835  269.478   3.5602  266.443   3.3469 3.035461 4.886388 
1 1 1    7    8   15 o  332.101   2.8554  1103.48   18.947  1111.49   27.451  1096.19   26.185  333.246   4.1188  330.957   3.9559 2.289459 5.710796 
1 1 1    7    8   17 o  234.184   2.8735  548.629   12.998  547.678   16.375  550.249   21.372  233.939   3.4998  234.428   4.5584 -0.4885864 5.746959 
1 1 1    7    8   19 o   68.157   4.0051   47.537   5.3393   52.737   7.1144   40.831   8.0790   72.537   4.9040   63.778   6.3337 8.759365 8.010289 
1 1 1    7    8   21 o  365.220   3.5419  1340.76   22.176  1341.73   25.492  1337.73   44.970  365.907   3.4833  364.533   6.1682 1.373383 7.083794 
1 1 1    7    8   23 o  174.834   2.5484  307.781   7.2423  308.704   8.1489  304.315   15.799  175.600   2.3203  174.068   4.5381 1.531631 5.096859 
1 1 1    7    8   25 o   83.684   2.4910   70.165   4.1692   70.165   4.1692  ?   ?    83.684   2.4910  ?   ?       ?      ? 
1 1 1    7    8   27 o   70.068   3.6152   54.231   3.7860   56.963   4.2120   42.734   8.6400   75.353   2.7948   64.783   6.6684 10.57079 7.230431 
1 1 1    7    8   29 o  113.362   2.8974  134.488   5.3013  137.816   5.9883  122.429   11.399  117.124   2.5564  109.600   5.2004 7.523270 5.794801 
1 1 1    7    8   31 o   28.295   6.8884   5.6805   3.7685   4.0413   4.1238   13.983   9.2809   21.120   7.6138   35.471   11.482 -14.35066 13.77690 
1 1 1    7    8   33 o   34.453   6.8499   12.873   4.1729   12.896   4.6036   12.765   9.8808   34.631   6.8911   34.275   11.840 0.3560524 13.69981 
1 1 1    7    8   35 o   48.199   6.2327   25.976   4.5492   26.146   5.0516   25.245   10.464   50.391   5.0124   46.006   11.413 4.385536 12.46535 
1 1 1    7    8   37 o   54.368   4.7166   30.730   5.1286   30.730   5.1286  ?   ?    54.368   4.7166  ?   ?       ?      ? 
1 1 1    7    8   39 o   18.323   6.0271  -2.6876   4.2299  -3.3438   4.7439  -0.1419   9.3435   14.412   6.7220   22.233   10.006 -7.821702 12.05420 
1 1 1    7    8   41 o   25.710   7.0531   8.6525   6.1142   17.656   8.3784  -1.6047   8.9429   32.469   10.912   18.951   8.9388 13.51782 14.10613 
1 1 1    7    9    0 o  504.677   4.4113  2548.16   44.518  2548.16   44.518  2548.16   44.518  504.677   4.4113  504.677   4.4113 0.000000 0.000000 
1 1 1    7    9    2 o  439.200   2.7559  1929.68   24.208  1924.48   34.296  1934.84   34.174  438.610   3.9096  439.790   3.8852 -1.180176 5.511803 
1 1 1    7    9    4 o  466.795   2.9105  2179.88   27.171  2166.43   38.475  2193.26   38.377  465.358   4.1339  468.232   4.0981 -2.874084 5.820951 
1 1 1    7    9    6 o  522.066   3.2311  2725.78   33.730  2670.85   47.125  2783.48   48.300  516.676   4.5604  527.456   4.5786 -10.78040 6.462214 
1 1 1    7    9    8 o  315.265   2.5973  991.122   16.282  1023.15   24.544  965.951   21.758  319.792   3.8375  310.737   3.5011 9.055145 5.194568 
1 1 1    7    9   10 f  257.664   2.1069  664.881   10.357  661.800   17.487  666.546   12.853  257.189   3.3996  258.140   2.4896 -0.9512634 4.213743 
1 1 1    7    9   12 o  366.797   3.0045  1346.78   22.025  1348.34   31.757  1345.33   30.574  366.996   4.3266  366.599   4.1699 0.3964233 6.009004 
1 1 1    7    9   14 o  360.617   3.0120  1302.00   21.716  1285.72   31.008  1317.67   30.423  358.399   4.3258  362.835   4.1924 -4.435944 6.024055 
1 1 1    7    9   16 o  205.437   2.3105  422.078   9.4543  424.860   14.043  419.771   12.786  206.050   3.4078  204.824   3.1212 1.226547 4.621095 
1 1 1    7    9   18 o   44.920   6.0285   21.524   5.1713   25.647   6.8876   16.196   7.8293   50.535   6.8146   39.305   9.9464 11.23027 12.05694 
1 1 1    7    9   20 o  177.265   2.8145  313.219   9.6832  307.592   12.239  322.633   15.832  175.204   3.4929  179.327   4.4143 -4.123123 5.629055 
1 1 1    7    9   22 o   20.836   5.6290   1.3657   1.8835   0.8957   1.9534   7.5882   7.1077   12.895   5.1078   28.778   10.033 -15.88206 11.25805 
1 1 1    7    9   24 o  125.425   2.5837  158.661   4.9170  159.064   5.4156  156.766   11.732  126.038   2.1484  124.812   4.6997 1.225197 5.167479 
1 1 1    7    9   26 o   91.557   3.0811   91.082   4.1131   94.531   4.5306   74.914   9.8094   97.121   2.3324   85.992   5.7036 11.12814 6.162130 
1 1 1    7    9   28 o   94.871   3.0041   97.829   4.5026  102.788   5.0884   79.934   9.6653  101.179   2.5145   88.563   5.4567 12.61599 6.008223 
1 1 1    7    9   30 f  116.825   2.9586  141.677   5.7323  144.587   6.5333  131.943   11.948  119.921   2.7240  113.729   5.2528 6.192070 5.917106 
1 1 1    7    9   32 o  145.739   3.0181  217.567   7.8443  219.931   9.2393  211.462   14.846  147.686   3.1280  143.792   5.1625 3.893524 6.036200 
1 1 1    7    9   34 o   67.277   4.4985   47.162   4.7416   47.211   5.2799   46.961   10.778   68.197   3.8711   66.357   8.1215 1.839966 8.996936 
1 1 1    7    9   36 o   27.845   6.9987   5.1197   4.2445   2.1958   4.7410   16.925   9.5264   19.138   7.8146   36.553   11.613 -17.41512 13.99744 
1 1 1    7    9   38 o   31.171   6.8239   12.370   4.3247   12.967   4.8076   9.8354   9.9002   33.465   7.3812   28.876   11.480 4.588978 13.64788 
1 1 1    7    9   40 o   15.823   5.0804  -3.6674   4.1338   2.5807   4.5869 -30.6865   9.5386   18.533   7.6469   13.114   6.6908 5.419399 10.16082 
1 1 1    7   10    1 o  606.315   4.5331  3675.02   54.917  3578.33   75.676  3782.59   79.818  597.909   6.3284  614.722   6.4922 -16.81329 9.066265 
1 1 1    7   10    3 o  426.052   3.3059  1814.81   28.153  1778.35   39.006  1854.44   40.675  421.592   4.6260  430.512   4.7240 -8.919800 6.611777 
1 1 1    7   10    5 o  219.816   2.4813  480.568   10.145  490.977   18.134  475.826   12.240  221.524   4.0930  218.109   2.8060 3.415665 4.962544 
1 1 1    7   10    7 o  586.344   5.0840  3442.13   51.443  3450.60  103.475  3439.35   59.289  586.522   8.8211  586.165   5.0573 0.3567505 10.16798 
1 1 1    7   10    9 o  380.961   3.4818  1471.12   23.041  1416.57   45.432  1490.01   26.734  376.032   6.0410  385.891   3.4639 -9.859283 6.963618 
1 1 1    7   10   11 o  237.642   1.9343  561.886   8.0698  571.458   15.877  558.551   9.3705  238.974   3.3218  236.310   1.9827 2.664795 3.868551 
1 1 1    7   10   13 o  126.746   2.2211  159.473   5.5522  168.020   8.6961  153.591   7.2139  129.586   3.3553  123.906   2.9111 5.680367 4.442140 
1 1 1    7   10   15 o  126.466   2.3080  157.422   5.7646  176.281   9.0586  144.587   7.4730  132.724   3.4126  120.209   3.1083 12.51456 4.615992 
1 1 1    7   10   17 o  243.962   2.9112  598.302   13.872  606.577   17.860  585.721   22.021  246.139   3.6281  241.786   4.5539 4.352646 5.822459 
1 1 1    7   10   19 o   70.856   7.5770   50.679   10.738   50.679   10.738  ?   ?    70.856   7.5770  ?   ?       ?      ? 
1 1 1    7   10   21 o  145.595   3.2434  212.866   9.3811  213.084   14.108  212.693   12.560  145.626   4.8441  145.564   4.3143 0.6205750E-01 6.486734 
1 1 1    7   10   23 o   65.964   3.0868   39.518   2.2836   38.707   2.3779   49.135   8.1883   62.182   1.9121   69.746   5.8700 -7.564529 6.173602 
1 1 1    7   10   25 o   74.223   3.1346   49.639   2.9596   48.053   3.1232   63.596   9.2652   69.249   2.2551   79.197   5.8495 -9.948311 6.269103 
1 1 1    7   10   27 o   59.914   3.7474   34.829   3.1857   34.164   3.4376   38.876   8.4786   58.306   2.9479   61.522   6.8907 -3.216736 7.494807 
1 1 1    7   10   29 o   72.680   3.6691   51.977   3.8956   51.164   4.2346   56.453   9.9375   71.321   2.9686   74.039   6.7110 -2.717682 7.338270 
1 1 1    7   10   31 o   96.203   4.4046   95.782   8.4696   93.726   12.096   97.759   11.863   95.122   6.3583   97.283   6.0969 -2.160851 8.809139 
1 1 1    7   10   33 o   48.391   5.2011   19.379   4.2058   15.758   4.6514   35.610   9.8473   39.050   5.9557   57.732   8.5284 -18.68241 10.40212 
1 1 1    7   10   35 o   26.722   6.8890   5.3767   4.0940   3.4814   4.6040   12.538   8.9495   20.589   7.9168   32.854   11.276 -12.26488 13.77806 
1 1 1    7   10   37 o   28.785   8.1383   9.4834   4.8936   9.4834   4.8936  ?   ?    28.785   8.1383  ?   ?       ?      ? 
1 1 1    7   10   39 o   22.164   6.5802   4.3118   4.3134   4.3981   4.8399   3.9787   9.5102   20.783   8.0910   23.544   10.380 -2.761232 13.16049 
1 1 1    7   10   41 o   24.337   6.2253   8.0689   3.7499   8.7765   4.1558   4.9679   8.7001   26.198   7.5298   22.476   9.9156 3.721956 12.45056 
1 1 1    7   11    0 o  503.730   5.4181  2539.64   54.571  2539.64   54.571  2539.64   54.571  503.730   5.4181  503.730   5.4181 -0.000000 0.000000 
1 1 1    7   11    2 o  228.116   2.9508   0.0000   0.0000  ?   ?   520.537   13.462  ?   ?   228.116   2.9508      ?      ? 
1 1 1    7   11    4 o  363.031   2.9011  1318.78   21.062  1322.17   30.010  1315.49   29.567  363.489   4.1280  362.572   4.0774 0.9166260 5.802166 
1 1 1    7   11    6 o  154.359   1.9305  237.626   5.9325  245.607   8.8843  231.204   7.9698  156.689   2.8350  152.029   2.6211 4.659500 3.861047 
1 1 1    7   11    8 o  398.885   3.8523  1600.79   29.107  1571.90   49.711  1615.86   35.906  396.024   6.2763  401.747   4.4687 -5.723053 7.704636 
1 1 1    7   11   10 o   84.890   3.0491   75.517   4.7024   63.730   8.3139   81.061   5.7021   79.772   5.2110   90.009   3.1675 -10.23733 6.098221 
1 1 1    7   11   12 o  329.535   3.0800  1099.70   15.736  1066.87   36.382  1107.26   17.454  326.372   5.5737  332.697   2.6230 -6.325256 6.160092 
1 1 1    7   11   14 o  206.111   2.7506  429.503   10.621  412.899   18.441  437.743   12.992  203.064   4.5408  209.158   3.1057 -6.094284 5.501281 
1 1 1    7   11   16 f  174.212   2.7887  295.898   8.8917  323.836   16.622  284.699   10.524  179.773   4.6232  168.652   3.1200 11.11995 5.577477 
1 1 1    7   11   18 o  196.242   5.1309  386.789   20.138  386.789   20.138  ?   ?   196.242   5.1309  ?   ?       ?      ? 
1 1 1    7   11   20 o  204.983   3.2347  420.850   13.143  430.242   20.067  413.796   17.392  206.927   4.8488  203.040   4.2828 3.886887 6.469429 
1 1 1    7   11   22 o   73.420   3.7229   53.935   5.4213   51.323   7.1496   57.469   8.3155   71.373   5.0086   75.467   5.5094 -4.094223 7.445782 
1 1 1    7   11   24 o  122.191   1.9436  149.538   4.7498  149.538   4.7498  ?   ?   122.191   1.9436  ?   ?       ?      ? 
1 1 1    7   11   26 o   50.361   3.8849   23.360   2.3576   22.792   2.4742   28.959   7.7725   47.656   2.5959   53.066   7.3234 -5.409954 7.769812 
1 1 1    7   11   28 o   31.195   5.5487   11.782   2.7943   12.674   3.0017   5.9875   7.6502   35.395   4.2403   26.995   10.255 8.399992 11.09743 
1 1 1    7   11   30 o   32.928   6.3334   11.327   3.5416   11.086   3.8931   12.485   8.5284   32.226   6.2639   33.630   11.010 -1.403919 12.66686 
1 1 1    7   11   32 o   33.091   8.0213   9.2117   6.9180   20.841   10.912   1.3971   8.9452   41.974   12.246   24.208   10.363 17.76526 16.04251 
1 1 1    7   11   34 o   30.439   6.8385   10.496   4.1825   11.114   4.6204   7.6918   9.8435   31.704   7.4121   29.174   11.494 2.529327 13.67696 
1 1 1    7   11   36 o   20.863   7.9032   3.8913   4.5327   3.8913   4.5327  ?   ?    20.863   7.9032  ?   ?       ?      ? 
1 1 1    7   11   38 o   40.479   6.5857   16.711   4.2650   14.812   4.7028   25.512   10.123   36.486   6.6946   44.471   11.343 -7.985477 13.17137 
1 1 1    7   11   40 o   27.025   6.5054   10.969   3.8305   10.528   4.2538   12.857   8.8080   27.941   7.4668   26.110   10.655 1.830694 13.01077 
1 1 1    7   12    1 o   72.825   2.3120   53.067   3.3672   52.512   4.7719   53.616   4.7522   72.446   3.2934   73.204   3.2459 -0.7578506 4.624084 
1 1 1    7   12    3 o  290.976   2.4777  846.473   14.412  823.855   19.998  870.916   20.788  286.936   3.4847  295.016   3.5233 -8.079315 4.955438 
1 1 1    7   12    5 o  293.529   2.5300  862.149   14.846  865.163   21.330  859.317   20.677  294.024   3.6272  293.035   3.5281 0.9889832 5.060075 
1 1 1    7   12    7 o  169.463   2.0814  287.342   7.0301  287.030   10.378  287.608   9.5572  169.374   3.0635  169.552   2.8184 -0.1774902 4.162717 
1 1 1    7   12    9 o   88.561   2.8867   78.131   4.8054   79.563   8.4119   77.437   5.8547   89.148   4.7180   87.973   3.3276 1.174484 5.773383 
1 1 1    7   12   11 o   85.090   2.8126   74.273   3.3516   69.952   8.7256   75.021   3.6301   83.576   5.2201   86.604   2.0958 -3.027962 5.625121 
1 1 1    7   12   13 o  267.854   2.8056  718.789   12.495  717.350   26.492  719.200   14.170  267.597   4.9500  268.111   2.6426 -0.5144958 5.611206 
1 1 1    7   12   15 o  218.694   3.2514   0.0000   0.0000  ?   ?   478.781   14.221  ?   ?   218.694   3.2514      ?      ? 
1 1 1    7   12   17 o   42.032   10.353   18.700   8.6575   18.700   8.6575  ?   ?    42.032   10.353  ?   ?       ?      ? 
1 1 1    7   12   19 o   90.267   3.7499   84.620   6.5497   65.080   9.7444  100.722   8.8460   80.372   6.0621  100.162   4.4159 -19.78977 7.499896 
1 1 1    7   12   21 o   98.232   3.5523   97.893   6.7961   94.165   10.816  100.326   8.7362   96.586   5.5989   99.877   4.3735 -3.290642 7.104586 
1 1 1    7   12   23 o   60.711   2.0979   36.924   2.5473   36.924   2.5473  ?   ?    60.711   2.0979  ?   ?       ?      ? 
1 1 1    7   12   25 o   76.474   2.9449   58.852   2.8368   58.811   3.0104   59.177   8.4768   76.614   1.9646   76.334   5.5524 0.2797623 5.889741 
1 1 1    7   12   27 o   87.150   2.9783   78.366   3.4644   78.914   3.7180   74.758   9.5450   88.706   2.0957   85.595   5.5757 3.111076 5.956507 
1 1 1    7   12   29 o   71.441   3.8342   57.203   3.7173   59.246   4.0371   45.819   9.5297   76.731   2.6307   66.151   7.2030 10.57968 7.668391 
1 1 1    7   12   31 o   79.989   3.8568   73.366   4.5460   77.912   5.0645   54.518   10.313   87.914   2.8804   72.064   7.1555 15.84955 7.713505 
1 1 1    7   12   33 o   48.741   6.5432   25.232   6.1427   15.587   7.8956   40.019   9.7769   36.549   10.339   60.934   8.0226 -24.38516 13.08631 
1 1 1    7   12   35 o   19.294   6.1175  -1.3599   3.8413  -2.4912   4.2713   3.4264   8.7856   14.221   6.5327   24.367   10.345 -10.14587 12.23499 
1 1 1    7   12   37 o   44.707   6.6706   25.525   4.3384   26.124   4.7207   22.268   11.006   49.863   4.7337   39.552   12.473 10.31065 13.34127 
1 1 1    7   12   39 o   19.724   6.2882   1.1681   3.9580   0.2228   4.3332   5.9277   9.7235   15.693   6.9508   23.756   10.481 -8.062914 12.57646 
1 1 1    7   13    0 o  122.645   2.8731  150.701   7.0389  150.701   7.0389  150.701   7.0389  122.645   2.8731  122.645   2.8731 -0.000000 0.000000 
1 1 1    7   13    2 o  220.978   3.0667   0.0000   0.0000  ?   ?   488.576   13.553  ?   ?   220.978   3.0667      ?      ? 
1 1 1    7   13    4 o  219.045   2.1725  480.109   9.5127  478.186   13.654  481.922   13.261  218.617   3.1228  219.473   3.0210 -0.8561249 4.344933 
1 1 1    7   13    6 o   51.790   3.7133   27.450   3.7618   22.123   5.5255   32.052   5.1358   46.994   5.8789   56.585   4.5381 -9.591084 7.426675 
1 1 1    7   13    8 f  167.475   2.4817  279.673   7.8503  283.640   13.597  277.690   9.6146  168.345   4.0384  166.605   2.8855 1.740631 4.963309 
1 1 1    7   13   10 o   78.460   3.2108   63.212   4.7350   56.836   8.0148   66.631   5.8687   75.324   5.3202   81.596   3.5962 -6.271118 6.421594 
1 1 1    7   13   12 o  208.766   2.5394  429.751   8.4758  447.258   19.155  425.489   9.4514  211.304   4.5326  206.229   2.2915 5.075027 5.078876 
1 1 1    7   13   14 o   25.395   4.6571   0.0000   0.0000  ?   ?    6.6712   2.2771  ?   ?    25.395   4.6571      ?      ? 
1 1 1    7   13   16 f   99.269   3.0942   97.194   3.8868  101.092   11.673   96.708   4.1221  100.238   5.8225   98.301   2.0967 1.936485 6.188481 
1 1 1    7   13   18 o   84.365   3.6346   72.581   6.0136   65.488   9.1912   77.890   7.9519   80.658   5.6976   88.073   4.5144 -7.414330 7.269276 
1 1 1    7   13   20 o   95.954   3.5114   91.817   6.5965   97.161   10.588   88.426   8.4333   98.151   5.3937   93.757   4.4974 4.394302 7.022702 
1 1 1    7   13   22 o  109.171   5.4180  120.618   11.830  120.618   11.830  ?   ?   109.171   5.4180  ?   ?       ?      ? 
1 1 1    7   13   24 o   45.328   4.4970   24.121   2.5577   25.220   2.7655   17.625   6.7244   50.125   2.7587   40.532   8.5605 9.592903 8.994020 
1 1 1    7   13   26 o   36.706   4.9159   12.061   2.3511   11.414   2.4919   17.304   7.0930   33.630   3.7049   39.782   9.1070 -6.151855 9.831765 
1 1 1    7   13   28 o  126.424   2.7075  161.857   5.3965  161.827   6.0091  161.984   12.268  126.896   2.3677  125.953   4.8699 0.9427719 5.415008 
1 1 1    7   13   30 o   68.052   3.7863   45.534   3.6018   44.755   3.8783   50.421   9.7128   66.640   2.9099   69.464   6.9912 -2.824081 7.572577 
1 1 1    7   13   32 o   51.528   5.2899   28.737   3.5812   28.815   3.8634   28.263   9.5444   53.280   3.6256   49.775   9.9392 3.504372 10.57986 
1 1 1    7   13   34 o   28.828   7.4834   9.4120   5.6135   9.6324   7.2200   9.0752   8.9262   28.837   10.106   28.818   11.040 0.1972008E-01 14.96679 
1 1 1    7   13   36 o   27.024   7.4772   8.6121   4.1751   8.6121   4.1751  ?   ?    27.024   7.4772  ?   ?       ?      ? 
1 1 1    7   13   38 f   18.532   5.8189   1.2780   3.6692   1.8115   4.0659  -1.0623   8.5156   17.102   7.1368   19.962   9.1926 -2.860018 11.63777 
1 1 1    7   14    1 o  272.656   2.4414  743.869   13.313  741.448   18.850  746.278   18.805  272.213   3.4624  273.099   3.4430 -0.8859863 4.882861 
1 1 1    7   14    3 o  251.618   3.2883   0.0000   0.0000  ?   ?   633.464   16.548  ?   ?   251.618   3.2883      ?      ? 
1 1 1    7   14    5 o  296.861   3.6232   0.0000   0.0000  ?   ?   881.885   21.512  ?   ?   296.861   3.6232      ?      ? 
1 1 1    7   14    7 o   47.336   4.5450   20.524   3.9938   32.772   6.9673   14.530   4.8741   57.183   6.0921   37.490   6.7463 19.69268 9.089908 
1 1 1    7   14    9 o  198.392   2.9836  394.210   11.830  391.844   17.019  396.422   16.456  197.811   4.3018  198.974   4.1353 -1.162689 5.967139 
1 1 1    7   14   11 o   23.594   9.0183   0.0000   0.0000  ?   ?    3.8193   5.9460  ?   ?    23.594   9.0183      ?      ? 
1 1 1    7   14   13 o   63.517   3.6466   37.338   2.9107   44.721   9.1113   36.499   3.0717   66.647   6.8354   60.386   2.5434 6.261757 7.293277 
1 1 1    7   14   15 o  172.652   2.5281   0.0000   0.0000  ?   ?   298.459   8.7296  ?   ?   172.652   2.5281      ?      ? 
1 1 1    7   14   17 o  110.068   2.7944  123.169   4.1631  119.363   11.360  123.759   4.4744  108.937   5.2141  111.199   2.0119 -2.261810 5.588819 
1 1 1    7   14   19 o   93.557   3.0586   90.521   3.7629   84.663   10.518   91.381   4.0297   91.581   5.7422   95.532   2.1091 -3.951469 6.117275 
1 1 1    7   14   21 o  147.636   2.8056  214.144   7.1005  229.604   14.650  209.396   8.1177  150.800   4.8573  144.472   2.8094 6.327911 5.611283 
1 1 1    7   14   23 o   99.995   3.6796  101.240   7.1200  101.799   11.652  100.907   8.9949  100.046   5.8231   99.945   4.4999 0.1008072 7.359206 
1 1 1    7   14   25 o   46.946   3.9438   18.994   2.8407   17.308   3.0838   28.439   7.2987   41.410   3.7235   52.482   6.9535 -11.07215 7.887662 
1 1 1    7   14   27 o   68.679   3.4425   49.398   3.4077   49.991   3.7193   46.298   8.5050   70.490   2.6382   66.869   6.3594 3.620369 6.884939 
1 1 1    7   14   29 f   61.221   3.6248   33.195   3.0665   31.430   3.2699   46.070   8.8331   55.851   2.9273   66.590   6.6324 -10.73903 7.249668 
1 1 1    7   14   31 o   57.379   4.3740   35.093   3.4112   35.423   3.6806   33.083   9.0846   59.209   3.1081   55.549   8.1771 3.660748 8.747916 
1 1 1    7   14   33 o   79.290   3.9987   75.410   4.5467   80.855   5.0599   52.581   10.361   89.308   2.8328   69.271   7.4788 20.03664 7.997355 
1 1 1    7   14   35 o   24.729   7.3538   6.9890   3.9014   6.9890   3.9014  ?   ?    24.729   7.3538  ?   ?       ?      ? 
1 1 1    7   14   37 o   32.407   6.3835   14.805   4.1914   16.038   4.7595   10.543   8.8469   37.137   6.6484   27.678   10.899 9.459208 12.76709 
1 1 1    7   15    0 o   96.413   3.4637   93.349   6.6600   93.349   6.6600   93.349   6.6600   96.413   3.4637   96.413   3.4637 0.000000 0.000000 
1 1 1    7   15    2 o  160.211   2.6001  258.193   7.9223  261.150   9.8201  252.681   13.407  161.553   3.0393  158.869   4.2195 2.684814 5.200131 
1 1 1    7   15    4 o  431.897   4.2241  1860.99   34.491  1842.67   42.259  1897.56   59.695  428.899   4.9264  434.894   6.8632 -5.994873 8.448250 
1 1 1    7   15    6 o   92.011   4.6066   0.0000   0.0000  ?   ?    84.806   8.4772  ?   ?    92.011   4.6066      ?      ? 
1 1 1    7   15    8 o   61.855   4.6954   0.0000   0.0000  ?   ?    38.339   5.8086  ?   ?    61.855   4.6954      ?      ? 
1 1 1    7   15   10 o   26.864   5.0204   8.3523   3.4434  -5.4157   7.0373   12.686   3.9483   18.179   8.3654   35.550   5.5532 -17.37052 10.04080 
1 1 1    7   15   12 o  164.970   2.4053  267.711   6.4343  281.274   14.298  264.267   7.2052  167.446   4.2693  162.493   2.2171 4.953171 4.810670 
1 1 1    7   15   14 o   42.968   3.6772   0.0000   0.0000  ?   ?    18.513   3.1600  ?   ?    42.968   3.6772      ?      ? 
1 1 1    7   15   16 o   30.355   5.6012   10.104   2.5569   6.7473   7.7073   10.519   2.7104   28.351   10.390   32.360   4.1878 -4.008827 11.20241 
1 1 1    7   15   18 o  164.073   2.6346  276.231   6.7560  260.828   15.337  279.940   7.5254  160.958   4.7643  167.188   2.2506 -6.229507 5.269167 
1 1 1    7   15   20 o  212.307   2.8468  456.129   10.434  448.866   20.859  458.553   12.050  210.820   4.9471  213.794   2.8182 -2.974106 5.693501 
1 1 1    7   15   22 o  103.276   3.0459  113.748   4.6143   98.830   11.083  116.877   5.0751   98.599   5.6201  107.953   2.3506 -9.354141 6.091893 
1 1 1    7   15   24 o  105.595   3.6509  112.599   7.3358  116.336   12.549  110.659   9.0416  106.641   5.8838  104.548   4.3241 2.092957 7.301839 
1 1 1    7   15   26 o   52.900   4.2841   30.489   3.4520   31.492   3.8446   26.317   7.8414   55.829   3.4433   49.971   7.8460 5.857838 8.568296 
1 1 1    7   15   28 o   57.935   7.1946   0.0000   0.0000  ?   ?    35.083   8.3364  ?   ?    57.935   7.1946      ?      ? 
1 1 1    7   15   30 o   69.054   3.4218   42.505   3.6802   39.189   4.0194   59.708   9.1540   62.264   3.2277   75.845   6.0347 -13.58132 6.843617 
1 1 1    7   15   32 o   69.627   3.8148   52.220   3.8867   52.993   4.2665   48.450   9.4235   72.287   2.9511   66.967   7.0359 5.319489 7.629688 
1 1 1    7   15   34 o   35.337   10.160   15.382   7.5645   15.382   7.5645  ?   ?    35.337   10.160  ?   ?       ?      ? 
1 1 1    7   15   36 o   26.998   6.0764   9.9900   3.7676   11.407   4.2013   4.1694   8.5144   31.036   6.9435   22.960   9.9739 8.075743 12.15281 
1 1 1    7   15   38 o   27.273   6.2626   10.303   3.4905   10.370   3.7880   9.9269   8.9847   29.099   6.6510   25.447   10.613 3.652420 12.52525 
1 1 1    7   16    1 o  104.116   2.4069  108.602   5.0066  102.912   7.0877  114.268   7.0730  101.389   3.4953  106.843   3.3100 -5.453354 4.813855 
1 1 1    7   16    3 o   84.953   2.6701   72.560   4.5165   68.222   6.5776   76.431   6.2125   82.534   3.9848   87.372   3.5552 -4.837898 5.340219 
1 1 1    7   16    5 o  110.310   3.3233   0.0000   0.0000  ?   ?   121.824   7.3319  ?   ?   110.310   3.3233      ?      ? 
1 1 1    7   16    7 o  129.574   2.5842  166.049   6.4466  175.969   10.820  160.589   8.0271  132.508   4.0826  126.640   3.1693 5.867897 5.168371 
1 1 1    7   16    9 o   60.235   6.1279   36.514   7.3823   36.514   7.3823  ?   ?    60.235   6.1279  ?   ?       ?      ? 
1 1 1    7   16   11 o   79.192   3.0250   64.679   3.8938   59.959   8.3517   65.989   4.4014   77.210   5.4085   81.175   2.7111 -3.965263 6.049921 
1 1 1    7   16   13 o  126.854   2.1676   0.0000   0.0000  ?   ?   161.074   5.4993  ?   ?   126.854   2.1676      ?      ? 
1 1 1    7   16   15 o   98.309   3.1354   99.645   5.7625   90.150   9.8682  104.558   7.0986   94.553   5.2183  102.064   3.4775 -7.511124 6.270896 
1 1 1    7   16   17 o   72.056   3.4107   50.300   3.7788   55.618   9.1019   49.192   4.1537   74.084   6.1430   70.028   2.9657 4.055740 6.821420 
1 1 1    7   16   19 o  113.687   2.9187  134.668   5.0338  123.174   11.764  137.244   5.5694  110.356   5.3302  117.018   2.3797 -6.662285 5.837332 
1 1 1    7   16   21 o  120.155   2.8963  146.581   5.3349  144.410   12.535  147.062   5.8954  119.244   5.2561  121.066   2.4348 -1.822632 5.792677 
1 1 1    7   16   23 o   26.720   6.3011   7.2627   3.2593   3.7593   9.0029   7.7911   3.4965   26.427   10.776   27.013   6.5338 -0.5860977 12.60222 
1 1 1    7   16   25 o   61.314   4.6283   35.607   3.9745   44.138   10.949   34.313   4.2655   64.398   8.5012   58.231   3.6625 6.167488 9.256606 
1 1 1    7   16   27 o   85.496   3.1105   75.055   4.6689   75.872   5.4507   72.802   9.0481   86.729   3.1424   84.263   5.3690 2.465813 6.220944 
1 1 1    7   16   29 o   72.187   3.6244   54.975   4.2161   56.070   4.7582   50.974   9.0951   74.489   3.1939   69.885   6.5072 4.603668 7.248797 
1 1 1    7   16   31 o   46.713   5.2350   22.617   3.8017   21.716   4.2355   26.353   8.6238   45.839   4.6199   47.586   9.3957 -1.746868 10.47007 
1 1 1    7   16   33 o   29.505   6.0736   10.413   3.3405   10.992   3.6519   7.4472   8.2666   31.769   5.9672   27.242   10.581 4.527710 12.14727 
1 1 1    7   16   35 o   27.744   7.5510   9.4556   6.2095   4.6339   9.1937   13.500   8.4202   24.185   10.433   31.302   10.919 -7.116537 15.10207 
1 1 1    7   16   37 o   16.030   5.3076  -0.2715   3.4396   0.3089   3.7519  -3.3279   8.6102   14.486   6.4354   17.575   8.4421 -3.088647 10.61529 
1 1 1    7   17    0 o   36.138   8.9028   15.267   5.5655   15.267   5.5655   15.267   5.5655   36.138   8.9028   36.138   8.9028 -0.000000 0.000000 
1 1 1    7   17    2 o   65.867   3.2892   43.866   4.2971   38.266   6.1749   49.124   5.9836   61.742   5.0005   69.991   4.2745 -8.249176 6.578494 
1 1 1    7   17    4 o  310.230   2.7474  964.827   17.041  965.021   24.411  964.642   23.800  310.251   3.9341  310.209   3.8361 0.4135132E-01 5.494786 
1 1 1    7   17    6 o  228.262   2.7929  522.065   12.162  523.978   20.574  521.037   15.078  228.487   4.5022  228.037   3.3061 0.4501648 5.585709 
1 1 1    7   17    8 o   31.007   6.1838   10.362   4.1706   5.7523   6.6555   13.342   5.3517   26.383   9.6565   35.631   7.7271 -9.248074 12.36757 
1 1 1    7   17   10 o   26.127   6.1960   5.6424   3.5133   9.2310   6.7136   4.2891   4.1228   30.410   9.7577   21.844   7.6385 8.565969 12.39196 
1 1 1    7   17   12 o  106.447   2.3445   0.0000   0.0000  ?   ?   113.479   4.9913  ?   ?   106.447   2.3445      ?      ? 
1 1 1    7   17   14 o   71.441   3.2930   50.161   3.7988   53.402   8.5084   49.353   4.2454   72.721   5.8500   70.160   3.0255 2.561401 6.586069 
1 1 1    7   17   16 o   52.085   4.2531   25.902   3.0014   29.821   8.5042   25.344   3.2079   53.931   7.8844   50.239   3.1926 3.691479 8.506233 
1 1 1    7   17   18 o  189.442   2.9042  362.720   10.388  357.461   17.863  365.407   12.769  188.176   4.7464  190.707   3.3478 -2.530716 5.808305 
1 1 1    7   17   20 o   22.055   6.3158   2.8287   3.2588   2.5030   8.7882   2.8806   3.5090   25.291   10.519   18.820   6.9930 6.470694 12.63157 
1 1 1    7   17   22 o   80.657   3.6613   61.420   4.3582   73.552   11.235   59.271   4.7285   84.561   6.6432   76.752   3.0804 7.808693 7.322619 
1 1 1    7   17   24 o   79.405   4.0577   66.311   4.6799   62.833   11.573   66.991   5.1170   77.326   7.4833   81.484   3.1399 -4.157669 8.115331 
1 1 1    7   17   26 o   61.418   5.9526   42.191   6.6004   35.056   10.973   46.236   8.2624   55.983   10.176   66.853   6.1795 -10.86985 11.90524 
1 1 1    7   17   28 o   80.446   3.4616   68.220   5.0547   71.173   6.0810   61.617   9.0922   83.788   3.6288   77.104   5.8960 6.683601 6.923239 
1 1 1    7   17   30 o   24.772   6.3365   6.3645   3.8599   6.9999   4.5349   4.6939   7.3536   25.161   8.0142   24.383   9.8172 0.7777710 12.67304 
1 1 1    7   17   32 o   20.976   6.1254   2.9147   3.6933   3.5281   4.1485   0.5706   8.1095   19.987   7.5639   21.965   9.6368 -1.977598 12.25072 
1 1 1    7   17   34 o   16.593   5.4587  -1.4685   3.3028  -1.2296   3.6081  -2.7039   8.2050   13.689   6.1861   19.497   8.9956 -5.807437 10.91737 
1 1 1    7   17   36 o   16.798   5.5968  -0.5291   3.2080  -1.3668   3.4444   4.9525   8.8114   12.532   5.7997   21.063   9.5740 -8.531518 11.19361 
1 1 1    7   18    1 o   61.618   3.8444   36.599   4.6312   46.481   7.5832   30.720   5.8487   67.965   5.5787   55.271   5.2910 12.69427 7.688740 
1 1 1    7   18    3 o   76.080   3.4011   58.181   5.0541   58.036   8.0594   58.276   6.4886   75.963   5.3048   76.197   4.2578 -0.2342529 6.802141 
1 1 1    7   18    5 o  155.234   2.6432  241.365   7.8760  242.733   13.149  240.600   9.8355  155.515   4.2276  154.953   3.1737 0.5615234 5.286318 
1 1 1    7   18    7 o   74.136   3.3729   53.595   4.9182   64.679   7.8775   46.515   6.2961   80.222   4.9098   68.050   4.6261 12.17223 6.745860 
1 1 1    7   18    9 o   76.918   3.3546   59.032   5.0435   61.849   8.1178   57.261   6.4365   78.354   5.1802   75.482   4.2636 2.871880 6.709198 
1 1 1    7   18   11 o   83.426   3.4424   0.0000   0.0000  ?   ?    69.838   5.7437  ?   ?    83.426   3.4424      ?      ? 
1 1 1    7   18   13 o   66.762   3.4161   45.459   3.6126   44.121   8.1069   45.791   4.0355   65.967   6.1447   67.558   2.9867 -1.591393 6.832102 
1 1 1    7   18   15 o   95.495   2.8577   91.412   4.0960   92.372   9.9556   91.216   4.4940   95.589   5.2075   95.401   2.3553 0.1882553 5.715395 
1 1 1    7   18   17 o   78.991   3.2277   62.512   3.6718   63.785   9.4050   62.283   3.9884   79.185   5.9386   78.796   2.5308 0.3892365 6.455387 
1 1 1    7   18   19 f   50.758   4.6897   23.432   3.4762   31.504   9.2861   22.116   3.7488   54.754   8.4799   46.763   4.0083 7.990784 9.379496 
1 1 1    7   18   21 o   93.424   3.5374   86.158   4.9049   92.779   12.247   84.893   5.3529   94.977   6.4472   91.870   2.9133 3.106949 7.074898 
1 1 1    7   18   23 o   67.082   5.5368   50.097   6.6988   40.581   11.695   54.744   8.1724   61.210   9.5528   72.954   5.6010 -11.74394 11.07370 
1 1 1    7   18   25 o   18.159   8.3679   0.0000   0.0000  ?   ?   -4.5198   7.0707  ?   ?    18.159   8.3679      ?      ? 
1 1 1    7   18   27 o   78.582   4.6672   68.845   5.2737   58.361   12.733   71.015   5.7940   73.439   8.6693   83.725   3.4602 -10.28561 9.334305 
1 1 1    7   18   29 o   42.946   4.3702   18.869   3.5775   26.013   5.7537   14.367   4.5678   49.679   5.7908   36.214   6.5467 13.46506 8.740313 
1 1 1    7   18   31 o   46.998   5.3292   24.777   4.3977   25.344   5.2719   23.478   7.9741   49.181   5.3597   44.814   9.2128 4.366863 10.65841 
1 1 1    7   18   33 o   20.320   5.9522   2.8505   3.9289   4.7023   4.5055  -3.0270   8.0269   21.426   7.9314   19.214   8.8774 2.211744 11.90442 
1 1 1    7   18   35 o   25.645   7.2603   10.344   6.0902   3.0962   8.1927   19.295   9.1050   19.901   9.1023   31.389   11.314 -11.48766 14.52063 
1 1 1    7   19    0 o  129.878   3.4145  169.267   8.8557  169.267   8.8557  169.267   8.8557  129.878   3.4145  129.878   3.4145 0.000000 0.000000 
1 1 1    7   19    2 o   90.583   2.7475   82.402   4.9747   79.487   7.0508   85.290   7.0199   88.981   3.9620   92.186   3.8075 -3.204605 5.494931 
1 1 1    7   19    4 o   79.578   3.2829   63.276   5.1377   66.074   8.1105   61.401   6.6398   80.998   5.0067   78.159   4.2477 2.838951 6.565764 
1 1 1    7   19    6 o   52.509   4.3760   28.116   4.5276   26.465   6.9081   29.359   5.9946   51.088   6.7609   53.930   5.5578 -2.841515 8.752087 
1 1 1    7   19    8 o  175.289   2.6612  308.631   9.0436  307.999   14.714  309.015   11.465  175.057   4.2027  175.520   3.2659 -0.4636841 5.322486 
1 1 1    7   19   10 o   89.905   2.9692   84.659   4.7910   73.618   8.7153   89.441   5.7353   85.397   5.1028   94.414   3.0373 -9.017891 5.938357 
1 1 1    7   19   12 o   65.655   3.5899   46.528   3.8820   38.258   7.8933   49.166   4.4584   61.337   6.4344   69.974   3.1858 -8.637165 7.179873 
1 1 1    7   19   14 f   71.345   3.7803   51.984   5.1765   49.826   8.5278   53.243   6.5140   70.034   6.0883   72.656   4.4827 -2.621826 7.560560 
1 1 1    7   19   16 o   64.547   3.6510   37.599   3.5161   49.825   9.1461   35.479   3.8087   69.709   6.5602   59.385   3.2068 10.32436 7.302026 
1 1 1    7   19   18 o   17.058   5.5507  -2.0372   3.0955  -2.0563   8.0238  -2.0339   3.3552   21.208   9.4178   12.907   5.8777 8.300990 11.10149 
1 1 1    7   19   20 o   20.616   6.4258  -0.4643   3.6052   2.6588   9.7853  -0.9548   3.8780   26.245   11.018   14.988   6.6150 11.25707 12.85159 
1 1 1    7   19   22 o   37.055   6.9080   15.159   4.3863   13.723   10.746   15.446   4.8048   35.463   12.339   38.646   6.2164 -3.182800 13.81606 
1 1 1    7   19   24 o   61.555   4.3503   0.0000   0.0000  ?   ?    38.599   5.3556  ?   ?    61.555   4.3503      ?      ? 
1 1 1    7   19   26 o   27.470   7.3414   5.8626   4.2911   10.659   10.894   4.9818   4.6685   32.236   12.240   22.704   8.1093 9.531858 14.68285 
1 1 1    7   19   28 o   62.894   4.8807   38.896   4.7872   49.434   11.524   36.698   5.2627   66.186   8.7060   59.603   4.4148 6.583237 9.761415 
1 1 1    7   19   30 o   36.252   5.2818   15.272   3.6559   12.033   5.8383   17.361   4.6890   32.000   8.8366   40.503   5.7885 -8.502853 10.56367 
1 1 1    7   19   32 f   20.620   5.7211   3.0398   3.9847   6.9837   4.7302  -6.5997   7.3950   24.521   8.1994   16.720   7.9810 7.801220 11.44226 
1 1 1    7   19   34 o   25.124   7.0981   9.3589   5.8034   2.4113   7.7485   18.236   8.7585   19.343   8.8493   30.906   11.100 -11.56217 14.19613 
1 1 1    7   20    1 o   22.536   6.1965   3.0037   4.0915   0.9061   5.7332   5.1809   5.8408   20.268   8.4674   24.804   9.0494 -4.535690 12.39305 
1 1 1    7   20    3 o  102.528   2.9423  106.731   5.8942  100.449   9.2387  111.044   7.6543   99.894   4.6243  105.162   3.6393 -5.267975 5.884575 
1 1 1    7   20    5 o   87.918   3.2428   79.491   5.5222   70.549   8.6944   85.538   7.1494   83.594   5.2004   92.242   3.8753 -8.648163 6.485566 
1 1 1    7   20    7 o   89.240   3.0720   79.833   5.3419   82.059   8.6357   78.453   6.7987   90.170   4.7886   88.310   3.8493 1.859749 6.143933 
1 1 1    7   20    9 o   93.123   2.9089   86.579   4.9897   89.204   9.0902   85.447   5.9694   94.004   4.8350   92.242   3.2357 1.761551 5.817835 
1 1 1    7   20   11 o   18.690   5.6273   0.4013   3.5071  -0.3903   6.1882   0.7759   4.2568   19.817   8.5540   17.562   7.3140 2.254223 11.25458 
1 1 1    7   20   13 o   35.943   6.7204   14.072   5.1785   7.9387   7.4431   19.826   7.2096   28.931   10.249   42.955   8.6958 -14.02387 13.44072 
1 1 1    7   20   15 o   51.466   4.4907   28.297   3.6081   25.503   8.0472   29.000   4.0365   49.349   8.1534   53.582   3.7667 -4.233330 8.981379 
1 1 1    7   20   17 o   29.816   6.2585   9.4142   3.2067   7.4176   8.8303   9.7175   3.4417   29.286   11.049   30.345   5.8807 -1.059166 12.51695 
1 1 1    7   20   19 o   29.237   6.9540   8.1734   3.7777   9.2584   10.114   7.9975   4.0724   31.307   11.822   27.166   7.3269 4.141289 13.90805 
1 1 1    7   20   21 o   96.755   3.9311  102.498   5.3829   86.851   13.339  105.541   5.8832   91.137   7.3183  102.374   2.8734 -11.23635 7.862179 
1 1 1    7   20   23 o   65.815   4.2646   0.0000   0.0000  ?   ?    44.065   5.6135  ?   ?    65.815   4.2646      ?      ? 
1 1 1    7   20   25 o   20.321   6.4301   0.0451   4.3418  -5.5222   10.837   1.1095   4.7387   22.337   10.318   18.305   7.6756 4.031998 12.86019 
1 1 1    7   20   27 o   23.514   6.9934   3.1294   4.4097   6.0163   10.687   2.5371   4.8410   27.468   11.523   19.561   7.9282 7.907902 13.98686 
1 1 1    7   20   29 o   20.619   6.5848  -1.4555   4.3451   4.8500   10.453  -2.7725   4.7774   26.319   11.232   14.918   6.8758 11.40099 13.16964 
1 1 1    7   20   31 o   29.906   5.3001   11.098   3.6670   3.9737   5.5547   16.602   4.8821   21.113   8.5192   38.700   6.3076 -17.58711 10.60016 
1 1 1    7   20   33 o   21.464   6.2222   5.7085   3.6328   8.3625   8.3973   5.0975   4.0293   23.012   9.9493   19.917   7.4750 3.094608 12.44445 
1 1 1    7   21    0 o   66.900   5.3360   45.859   7.0508   45.859   7.0508   45.859   7.0508   66.900   5.3360   66.900   5.3360 0.000000 0.000000 
1 1 1    7   21    2 o   43.435   4.9922   19.210   4.3308   18.558   5.9390   19.950   6.3288   42.661   6.9607   44.208   7.1580 -1.547245 9.984363 
1 1 1    7   21    4 o   84.822   3.5064   75.474   5.7173   56.750   8.5732   90.470   7.6725   74.840   5.7277   94.804   4.0465 -19.96378 7.012866 
1 1 1    7   21    6 o   32.842   6.5890   11.614   4.6743   7.7955   7.0118   14.668   6.2710   28.652   9.9670   37.031   8.6207 -8.378340 13.17795 
1 1 1    7   21    8 o   36.144   5.4977   15.874   4.0170   5.3441   6.5829   22.121   5.0704   25.572   9.5630   46.716   5.4268 -21.14401 10.99547 
1 1 1    7   21   10 o   94.892   3.6178   90.990   6.8476   86.467   9.2790   96.398   10.147   92.338   5.0245   97.447   5.2065 -5.108742 7.235541 
1 1 1    7   21   12 o  109.855   3.0026  119.307   6.4419  135.448   10.538  109.677   8.1397  115.540   4.5605  104.169   3.9070 11.37098 6.005183 
1 1 1    7   21   14 o   63.072   3.9797   39.437   4.1195   42.665   9.0342   38.590   4.6287   64.303   7.0247   61.842   3.7424 2.461021 7.959408 
1 1 1    7   21   16 o   58.029   4.2624   30.307   3.9818   42.473   9.4661   27.692   4.3890   63.798   7.4188   52.260   4.1992 11.53782 8.524777 
1 1 1    7   21   18 o   22.857   6.0797   4.7169   3.7199  -9.8183   10.410   6.8448   3.9829   20.444   9.6430   25.269   7.4069 -4.825754 12.15933 
1 1 1    7   21   20 o   56.275   4.1345   0.0000   0.0000  ?   ?    32.164   4.6533  ?   ?    56.275   4.1345      ?      ? 
1 1 1    7   21   22 o   47.776   6.5640   22.689   4.8639   29.502   11.572   21.227   5.3604   50.241   11.720   45.312   5.9151 4.929535 13.12794 
1 1 1    7   21   24 o   21.966   6.5331   2.4737   4.4702  -3.9358   10.044   4.0567   4.9918   22.135   10.105   21.796   8.2830 0.3389568 13.06611 
1 1 1    7   21   26 o   42.095   6.9300   17.575   4.6361   28.855   11.220   15.253   5.0911   47.272   11.873   36.919   7.1501 10.35255 13.86002 
1 1 1    7   21   28 o   43.666   7.4690   24.052   6.0180   26.024   11.243   23.260   7.1247   42.932   12.399   44.400   8.3305 -1.467854 14.93803 
1 1 1    7   21   30 o   25.047   6.6810   7.7164   4.1813   4.8538   10.042   8.3168   4.5989   24.209   10.670   25.885   8.0432 -1.676254 13.36191 
1 1 1    7   21   32 o   19.916   9.0967   2.9949   8.1509   2.9949   8.1509  ?   ?    19.916   9.0967  ?   ?       ?      ? 
1 1 1    7   22    1 o   27.612   6.4388   7.4489   4.2452   10.229   6.0074   4.6752   6.0000   31.023   9.0977   24.201   9.1139 6.821754 12.87754 
1 1 1    7   22    3 o   70.587   5.1245   53.978   6.7788   62.201   8.6841   41.152   10.846   78.238   5.5498   62.936   8.6164 15.30209 10.24900 
1 1 1    7   22    5 o   29.460   7.1278   4.8287   5.6304  -2.3573   7.1120   16.895   9.2160   19.772   8.8187   39.149   11.200 -19.37691 14.25555 
1 1 1    7   22    7 o   61.590   4.3038   38.143   5.2138   49.341   7.9245   29.595   6.9234   69.507   5.7005   53.674   6.4495 15.83249 8.607671 
1 1 1    7   22    9 o   28.236   6.4091   8.2269   4.0033   8.7941   6.5871   7.8948   5.0412   29.153   9.6759   27.318   8.4075 1.834578 12.81827 
1 1 1    7   22   11 o  106.044   2.8825  116.505   5.5483  106.686   10.046  120.815   6.6556  102.498   4.9004  109.590   3.0366 -7.092438 5.764929 
1 1 1    7   22   13 o   54.695   4.7222   32.774   4.4004   27.177   8.4962   34.826   5.1440   50.803   8.3620   58.587   4.3901 -7.784191 9.444322 
1 1 1    7   22   15 o   57.008   4.1925   0.0000   0.0000  ?   ?    33.020   4.7801  ?   ?    57.008   4.1925      ?      ? 
1 1 1    7   22   17 o   21.089   7.9654   0.0000   0.0000  ?   ?    3.6141   4.5930  ?   ?    21.089   7.9654      ?      ? 
1 1 1    7   22   19 o  107.560   3.3878  115.094   5.7070  123.529   13.285  113.185   6.3198  109.189   6.0836  105.929   2.9830 3.259941 6.775548 
1 1 1    7   22   21 o   43.152   6.4372   25.381   4.4925   12.414   10.164   28.529   5.0083   33.552   11.967   52.752   4.7470 -19.20061 12.87441 
1 1 1    7   22   23 o   75.299   4.5143   57.514   5.4048   64.338   12.366   55.903   6.0091   76.703   8.0612   73.894   4.0660 2.809074 9.028547 
1 1 1    7   22   25 o   31.222   6.6181   12.523   4.5601   4.8509   9.6736   14.715   5.1707   26.220   10.979   36.224   7.3929 -10.00460 13.23627 
1 1 1    7   22   27 o   44.404   7.1844   21.209   5.9361   40.706   11.307   13.790   6.9746   56.181   10.453   32.627   9.8589 23.55458 14.36879 
1 1 1    7   22   29 o   30.225   6.6123   13.090   4.5127   7.9055   9.4083   14.640   5.1429   25.759   10.809   34.692   7.6194 -8.932325 13.22451 
1 1 1    7   22   31 o   32.161   11.225   18.417   8.9003   18.417   8.9003  ?   ?    32.161   11.225  ?   ?       ?      ? 
1 1 1    7   23    0 o   34.619   11.355   15.713   6.9449   15.713   6.9449   15.713   6.9449   34.619   11.355   34.619   11.355 0.000000 0.000000 
1 1 1    7   23    2 o   48.508   6.9005   0.0000   0.0000  ?   ?    24.310   6.6946  ?   ?    48.508   6.9005      ?      ? 
1 1 1    7   23    4 o   26.906   9.5990   0.0000   0.0000  ?   ?    6.8374   6.5396  ?   ?    26.906   9.5990      ?      ? 
1 1 1    7   23    6 o   83.035   4.7229   0.0000   0.0000  ?   ?    69.941   7.8434  ?   ?    83.035   4.7229      ?      ? 
1 1 1    7   23    8 o   46.921   5.9739   0.0000   0.0000  ?   ?    22.553   5.6061  ?   ?    46.921   5.9739      ?      ? 
1 1 1    7   23   10 o   20.452   8.1787   0.0000   0.0000  ?   ?    2.5125   5.0547  ?   ?    20.452   8.1787      ?      ? 
1 1 1    7   23   12 f   26.264   6.7993   6.5037   4.2873   4.9957   8.7313   6.9828   4.9215   26.727   10.724   25.801   8.3621 0.9258308 13.59867 
1 1 1    7   23   14 o   31.225   6.9920   10.659   5.3318   3.7097   8.5240   15.125   6.8337   25.591   10.469   36.860   9.2714 -11.26935 13.98407 
1 1 1    7   23   16 o   26.147   6.9366   4.6156   4.1704   10.644   9.1647   3.0414   4.6834   31.868   11.364   20.425   7.9576 11.44239 13.87314 
1 1 1    7   23   18 o   81.425   4.1784   72.671   5.2486   61.821   11.677   75.418   5.8756   76.491   7.6330   86.359   3.4018 -9.867935 8.356730 
1 1 1    7   23   20 o   33.447   6.9595   13.097   4.3674   9.9850   10.594   13.735   4.7937   31.409   12.028   35.485   7.0039 -4.076502 13.91891 
1 1 1    7   23   22 o   26.512   7.1965   4.5913   4.2582   13.936   10.361   2.6919   4.6709   33.478   12.068   19.547   7.8432 13.93175 14.39298 
1 1 1    7   23   24 o   19.093   6.2513  -4.0069   5.5479 -10.7351   10.039  -1.0483   6.6568   19.017   9.1302   19.169   8.5414 -0.1524220 12.50265 
1 1 1    7   23   26 o   47.415   5.9406   20.962   4.8669   38.173   10.477   16.226   5.4959   57.147   9.1667   37.683   7.5587 19.46338 11.88121 
1 1 1    7   23   28 o   22.327   6.5758   4.8184   4.3821   2.0781   9.9789   5.4731   4.8776   22.643   10.257   22.010   8.2315 0.6329937 13.15165 
1 1 1    7   23   30 o   27.083   6.8993   9.3721   4.1638   13.724   9.0466   8.2025   4.6902   29.102   11.124   25.063   8.1646 4.039532 13.79868 
1 1 1    7   24    1 o   53.016   5.2853   29.268   5.5062   29.482   8.6281   29.121   7.1519   52.978   8.1431   53.055   6.7401 -0.7661819E-01 10.57068 
1 1 1    7   24    3 o   51.748   5.6306   29.087   5.5189   24.836   8.4181   32.292   7.3087   47.608   9.1682   55.887   6.5389 -8.278339 11.26112 
1 1 1    7   24    5 f   62.200   4.6602   39.861   5.6933   41.506   9.0074   38.767   7.3470   63.068   7.1410   61.332   5.9895 1.735794 9.320344 
1 1 1    7   24    7 o   25.806   6.8388   5.9661   4.6881   4.9085   7.7942   6.5656   5.8683   25.789   10.207   25.824   9.1050 -0.3494263E-01 13.67760 
1 1 1    7   24    9 o   74.246   3.7297   56.241   5.1832   57.243   9.1224   55.764   6.2988   74.416   6.1294   74.077   4.2515 0.3382797 7.459496 
1 1 1    7   24   11 o   33.286   6.7045   12.702   4.6136   9.5141   8.2833   14.136   5.5550   30.571   10.814   36.001   7.9290 -5.429308 13.40900 
1 1 1    7   24   13 o   97.350   3.3859  103.340   5.7936   82.407   10.573  112.323   6.9261   89.269   5.9219  105.431   3.2846 -16.16152 6.771871 
1 1 1    7   24   15 o   35.171   6.9011   14.037   4.5865   12.398   9.5670   14.526   5.2262   33.744   11.652   36.599   7.3987 -2.855358 13.80212 
1 1 1    7   24   17 o   33.297   7.7144   12.759   5.9307   11.234   9.3206   13.796   7.6878   32.052   11.457   34.541   10.333 -2.489037 15.42872 
1 1 1    7   24   19 o   28.648   7.0144   8.8585   4.3538   7.9903   9.7286   9.0759   4.8686   28.937   11.419   28.359   8.1497 0.5784092 14.02874 
1 1 1    7   24   21 o   32.191   7.5111   10.148   5.3742   20.311   9.9719   5.9878   6.3800   39.720   11.745   24.662   9.3664 15.05794 15.02225 
1 1 1    7   24   23 o   34.705   6.9747   14.339   4.4638   16.175   9.7967   13.858   5.0146   34.704   11.800   34.707   7.4393 -0.3028870E-02 13.94931 
1 1 1    7   24   25 o   40.594   6.8504   21.823   4.8765   17.178   10.814   23.009   5.4636   35.003   12.358   46.184   5.9150 -11.18070 13.70079 
1 1 1    7   24   27 o   21.104   6.5563   2.1381   4.3319   9.1057   9.6564   0.3826   4.8470   25.694   10.874   16.514   7.3282 9.180063 13.11265 
1 1 1    7   25    0 o   21.643   12.233   6.9969   8.0159   6.9969   8.0159   6.9969   8.0159   21.643   12.233   21.643   12.233 0.000000 0.000000 
1 1 1    7   25    2 o   37.015   7.3049   15.016   5.5603   18.582   8.7312   12.583   7.2118   40.393   10.654   33.636   9.9973 6.757172 14.60978 
1 1 1    7   25    4 o   21.955   6.6580  -2.0209   5.5847   5.4554   8.2469  -8.3534   7.5898   26.739   10.525   17.172   8.1567 9.567095 13.31594 
1 1 1    7   25    6 o   76.112   3.8892   57.769   5.6794   65.280   9.7186   53.874   6.9989   79.540   6.1092   72.684   4.8146 6.856155 7.778357 
1 1 1    7   25    8 o   68.297   4.2825   47.378   5.5109   50.755   9.6858   45.761   6.7014   69.714   6.9468   66.880   5.0100 2.833458 8.564955 
1 1 1    7   25   10 f   38.460   6.1012   18.370   4.8740   6.9081   7.9756   25.202   6.1575   27.651   10.481   49.268   6.2489 -21.61723 12.20243 
1 1 1    7   25   12 o   25.329   6.3829   5.7153   4.7011  -4.4989   8.5054   10.208   5.6411   20.240   9.2644   30.418   8.7826 -10.17837 12.76573 
1 1 1    7   25   14 o   27.396   6.0085   8.3601   4.5000  -4.8224   8.4671   13.549   5.3124   19.826   9.1439   34.967   7.7974 -15.14093 12.01705 
1 1 1    7   25   16 o   32.747   6.3936   13.680   5.0356   1.1622   9.1612   19.099   6.0279   23.837   10.350   41.657   7.5093 -17.82097 12.78724 
1 1 1    7   25   18 o   44.541   6.4201   27.192   5.6667   10.263   9.2868   37.234   7.1526   29.976   11.325   59.105   6.0508 -29.12843 12.84015 
1 1 1    7   25   20 o   26.656   7.3945   5.3910   5.6769   11.420   9.4421   1.9775   7.1044   31.433   11.502   21.879   9.2962 9.553928 14.78909 
1 1 1    7   25   22 o   23.827   6.9370   4.3798   5.6996  -2.8423   9.5790   8.3381   7.0915   20.927   9.6797   26.727   9.9392 -5.800457 13.87390 
1 1 1    7   25   24 o   57.007   6.2057   46.685   4.9802   28.755   10.495   51.896   5.6577   43.797   11.739   70.218   4.0287 -26.42152 12.41147 
1 1 1    7   25   26 o   16.739   5.5554  -0.5943   4.4749  -7.6954   9.5896   1.3825   5.0596   16.720   8.2364   16.758   7.4573 -0.3733444E-01 11.11076 
1 1 1    7   26    1 o   93.873   4.2558   91.356   7.9818   88.148   11.400   94.440   11.179   92.164   6.1849   95.582   5.8477 -3.417503 8.511667 
1 1 1    7   26    3 o   27.227   6.5868   0.5102   5.8586   17.324   8.5960 -14.0751   8.0061   38.815   10.724   15.640   7.6510 23.17500 13.17360 
1 1 1    7   26    5 o   64.948   5.5537   44.141   7.1422   41.239   9.3506   48.204   11.066   62.586   7.4703   67.310   8.2200 -4.723820 11.10734 
1 1 1    7   26    7 o   53.009   6.2665   30.957   6.3829   27.115   9.4346   34.200   8.6676   49.096   9.9554   56.922   7.6135 -7.826153 12.53296 
1 1 1    7   26    9 o   40.961   6.6633   18.567   5.3442   23.628   8.1621   14.768   7.0706   45.909   9.2140   36.012   9.6280 9.896580 13.32652 
1 1 1    7   26   11 o   26.941   6.2847   5.6249   5.1675  -7.7392   8.1100   14.759   6.7048   17.965   8.4854   35.916   9.2729 -17.95036 12.56935 
1 1 1    7   26   13 o   21.894   6.5224   2.0167   4.5639   2.9848   8.1910   1.5808   5.4961   24.028   10.084   19.760   8.2750 4.268950 13.04472 
1 1 1    7   26   15 o   28.132   7.0862   6.8437   4.7305   15.284   8.9502   3.5721   5.5724   34.805   11.276   21.460   8.5850 13.34498 14.17248 
1 1 1    7   26   17 o   66.174   4.7196   48.491   5.0714   43.751   10.630   49.888   5.7704   62.660   8.4827   69.689   4.1401 -7.029381 9.439120 
1 1 1    7   26   19 o   22.337   6.6528   3.0178   4.2901   6.6765   9.1925   1.9991   4.8507   26.019   10.786   18.654   7.7905 7.365494 13.30557 
1 1 1    7   26   21 o   28.775   6.9263   4.9119   4.3354   21.548   9.7887   0.8522   4.8356   39.884   11.587   17.665   7.5924 22.21889 13.85251 
1 1 1    7   26   23 o   42.922   6.3866   22.415   4.4970   26.183   9.8107   21.413   5.0598   41.936   11.400   43.908   5.7618 -1.971981 12.77318 
1 1 1    7   26   25 o   32.858   7.4781   17.754   6.3286   9.3183   9.7132   23.977   8.3424   25.415   10.836   40.301   10.308 -14.88566 14.95611 
1 1 1    7   27    2 o   48.768   7.3697   27.729   6.9478   29.288   9.3690   25.823   10.357   50.853   9.5632   46.683   11.216 4.170658 14.73934 
1 1 1    7   27    4 o   50.198   6.2413   28.102   5.9808   19.439   8.2503   37.695   8.6825   40.882   10.129   59.513   7.2946 -18.63112 12.48250 
1 1 1    7   27    6 o   18.949   6.1344  -4.3687   5.3756  -9.3584   8.0879  -0.4199   7.1949   17.276   8.2703   20.622   9.0623 -3.346504 12.26878 
1 1 1    7   27    8 o   19.947   6.2986  -1.4660   4.9897  -0.0541   7.9728  -2.3750   6.3974   21.760   9.5510   18.134   8.2138 3.625204 12.59713 
1 1 1    7   27   10 o   21.282   6.5706  -0.9033   5.4124   4.6916   8.1956  -5.2308   7.2078   25.016   10.255   17.549   8.2179 7.466747 13.14121 
1 1 1    7   27   12 o   74.739   4.3260   59.054   6.1635   61.498   10.479   57.761   7.6213   75.212   6.9661   74.266   5.1311 0.9464722 8.651905 
1 1 1    7   27   14 f   22.979   6.6815   2.9710   4.4706   6.1270   8.5469   1.7823   5.2454   26.487   10.617   19.471   8.1145 7.016037 13.36303 
1 1 1    7   27   16 o   39.346   6.3833   21.366   4.7244   12.427   9.2836   24.490   5.4883   30.973   11.398   47.720   5.7505 -16.74682 12.76665 
1 1 1    7   27   18 o   37.258   6.3117   19.930   4.7435   6.4546   10.050   23.792   5.3804   27.172   11.272   47.344   5.6822 -20.17218 12.62345 
1 1 1    7   27   20 o   32.086   7.0055   13.656   4.5333   14.898   9.5319   13.293   5.1535   31.378   11.549   32.794   7.9323 -1.416182 14.01108 
1 1 1    7   27   22 o   23.007   6.9496   4.9301   4.6379   18.152   10.359   1.6150   5.1868   28.958   11.655   17.056   7.5733 11.90114 13.89926 
1 1 1    7   28    1 o   53.093   9.6135   33.035   9.8332   33.035   9.8332  ?   ?    53.093   9.6135  ?   ?       ?      ? 
1 1 1    7   28    3 o   28.660   7.7819   8.7195   6.2186   8.8121   8.1957   8.5939   9.5471   28.467   10.665   28.852   11.335 -0.3850079 15.56377 
1 1 1    7   28    5 o   35.350   7.4214   15.461   5.6099   15.515   8.4022   15.417   7.5356   35.222   10.857   35.477   10.121 -0.2553864 14.84280 
1 1 1    7   28    7 o   53.399   6.7315   34.110   6.8373   43.874   9.6105   24.103   9.7293   63.054   7.6209   43.745   11.098 19.30888 13.46305 
1 1 1    7   28    9 o   43.711   7.0012   22.644   5.9785   25.462   8.8421   20.270   8.1143   46.307   9.8430   41.115   9.9589 5.192204 14.00234 
1 1 1    7   28   11 o   50.774   5.8152   29.262   5.2885   28.176   9.3114   29.780   6.4255   48.606   9.9218   52.942   6.0685 -4.335415 11.63047 
1 1 1    7   28   13 f   28.231   7.2309   9.6914   4.9610   10.517   9.2809   9.3612   5.8699   28.880   11.212   27.582   9.1339 1.298288 14.46171 
1 1 1    7   28   15 o   50.703   6.1537   32.115   5.1646   24.264   9.7302   35.195   6.0938   43.595   11.122   57.812   5.2704 -14.21617 12.30748 
1 1 1    7   28   17 f   23.975   6.4492   7.0393   4.4970   0.3062   9.1837   9.1630   5.1577   21.153   9.6593   26.797   8.5480 -5.643421 12.89848 
1 1 1    7   28   19 o   15.524   5.3678  -5.2106   4.4135  -5.7761   9.5579  -5.0573   4.9758   17.904   8.6642   13.144   6.3390 4.760289 10.73552 
1 1 1    7   29    2 o   33.736   11.110   13.851   8.6844   13.851   8.6844  ?   ?    33.736   11.110  ?   ?       ?      ? 
1 1 1    7   29    4 o   32.172   7.6417   12.447   5.8210   13.992   8.3945   11.015   8.0790   33.744   10.919   30.599   10.693 3.145163 15.28349 
1 1 1    7   29    6 o   21.726   6.5946   1.8575   5.2181  -0.7921   7.8950   3.9126   6.9533   20.545   9.2240   22.907   9.4271 -2.362093 13.18913 
1 1 1    7   29    8 o   29.396   7.4084   10.602   5.3490   13.824   8.8531   8.7499   6.7129   31.910   11.190   26.881   9.7118 5.029060 14.81672 
1 1 1    7   29   10 o   38.818   6.4256   19.748   5.1941   10.595   8.4331   25.342   6.5932   29.591   10.866   48.044   6.8616 -18.45246 12.85119 
1 1 1    7   29   12 o   22.427   6.9635   1.8514   6.0558  -0.1830   8.6580   3.8000   8.4734   21.283   9.6020   23.571   10.088 -2.288776 13.92706 
1 1 1    7   29   14 o   42.308   6.4843   23.133   4.9972   22.438   9.2136   23.422   5.9481   39.199   11.194   45.417   6.5484 -6.217754 12.96867 
1 1 1    7   29   16 o   17.380   5.6322  -0.3842   4.4942  -9.3363   9.0458   2.5497   5.1786   16.422   8.0606   18.338   7.8685 -1.916239 11.26444 
1 1 1    7   29   18 o   22.260   8.6733   0.0000   0.0000  ?   ?    6.1031   5.5640  ?   ?    22.260   8.6733      ?      ? 
1 1 1    7   30    1 o   30.272   7.8689   10.923   6.3218   13.029   8.9541   8.8294   8.9267   32.197   11.257   28.348   10.998 3.848627 15.73786 
1 1 1    7   30    3 o   28.133   7.4210   8.3734   5.9329   3.1928   8.6198   13.037   8.1785   23.903   10.200   32.364   10.781 -8.460682 14.84206 
1 1 1    7   30    5 o   33.847   7.7449   14.875   5.9823   13.914   9.3195   15.549   7.8019   32.720   11.480   34.975   10.399 -2.254982 15.48984 
1 1 1    7   30    7 f   28.791   9.8644   0.0000   0.0000  ?   ?    10.930   6.8463  ?   ?    28.791   9.8644      ?      ? 
1 1 1    7   30    9 o   20.352   8.7161   0.0000   0.0000  ?   ?    2.7860   6.3332  ?   ?    20.352   8.7161      ?      ? 
1 1 1    7   30   11 o   14.128   6.8633   0.0000   0.0000  ?   ?   -7.6063   6.1296  ?   ?    14.128   6.8633      ?      ? 
1 1 1    7   30   13 f   23.398   6.8370   8.7235   5.2217   6.5361   9.9151   9.5631   6.1426   22.129   10.084   24.666   9.2349 -2.536198 13.67404 
1 1 1    7   30   15 o   25.850   7.0471   6.5636   6.3328  -6.2632   9.1917   18.154   8.7374   17.902   8.6293   33.798   11.144 -15.89581 14.09427 
1 1 1    7   31    0 f   16.819   10.892   2.9751   8.3801   2.9751   8.3801   2.9751   8.3801   16.819   10.892   16.819   10.892 0.000000 0.000000 
1 1 1    7   31    2 o   23.058   6.7601   4.0379   5.6990  -3.9574   8.5539   10.420   7.6423   18.572   8.7547   27.543   10.303 -8.971096 13.52024 
1 1 1    7   31    4 o   24.779   7.0311   7.3773   5.7037   1.6567   8.7456   11.611   7.5240   21.172   9.5960   28.386   10.279 -7.213875 14.06225 
1 1 1    7   31    6 o   25.470   7.2950   9.9758   5.8339   8.4140   8.6037   11.305   7.9373   24.272   10.268   26.667   10.366 -2.395239 14.58998 
1 1 1    7   31    8 o   21.443   6.3063   5.0627   5.4240  -8.0825   9.4862   11.448   6.6113   16.545   8.1496   26.341   9.6261 -9.795761 12.61256 
1 1 1    7   31   10 o   24.408   6.5399   7.5119   5.4403  -5.3090   9.4947   13.778   6.6380   18.232   8.7838   30.584   9.6915 -12.35232 13.07976 
1 1 1    8    0    0 o  176.393   2.4308  311.337   8.5718  311.337   8.5718  311.337   8.5718  176.393   2.4308  176.393   2.4308 0.000000 0.000000 
1 1 1    8    0    2 o   46.140   2.2639   21.444   2.0784   21.444   2.0784   21.444   2.0784   46.140   2.2639   46.140   2.2639 0.000000 0.000000 
1 1 1    8    0    4 o  437.639   3.8638  1916.15   33.813  1916.15   33.813  1916.15   33.813  437.639   3.8638  437.639   3.8638 0.000000 0.000000 
1 1 1    8    0    6 o  239.017   2.0544  571.449   9.8192  571.449   9.8192  571.449   9.8192  239.017   2.0544  239.017   2.0544 0.000000 0.000000 
1 1 1    8    0    8 o  461.361   3.5130  2129.23   32.411  2129.23   32.411  2129.23   32.411  461.361   3.5130  461.361   3.5130 0.000000 0.000000 
1 1 1    8    0   10 f  147.613   1.7031  217.992   5.0266  217.992   5.0266  217.992   5.0266  147.613   1.7031  147.613   1.7031 0.000000 0.000000 
1 1 1    8    0   12 o  467.711   5.0875  2189.12   47.577  2189.12   47.577  2189.12   47.577  467.711   5.0875  467.711   5.0875 0.000000 0.000000 
1 1 1    8    0   14 o  120.603   2.1981  145.612   5.2981  145.612   5.2981  145.612   5.2981  120.603   2.1981  120.603   2.1981 0.000000 0.000000 
1 1 1    8    0   16 o  207.653   2.4826  431.456   10.307  431.456   10.307  431.456   10.307  207.653   2.4826  207.653   2.4826 0.000000 0.000000 
1 1 1    8    0   18 o  241.749   3.2368  584.905   15.643  584.905   15.643  584.905   15.643  241.749   3.2368  241.749   3.2368 0.000000 0.000000 
1 1 1    8    0   20 o   27.259   8.7782   9.4334   4.2108   9.4334   4.2108   9.4334   4.2108   27.259   8.7782   27.259   8.7782 0.000000 0.000000 
1 1 1    8    0   22 o  102.893   3.9261  106.464   8.0538  106.464   8.0538  106.464   8.0538  102.893   3.9261  102.893   3.9261 0.000000 0.000000 
1 1 1    8    0   24 o  145.930   4.8137  214.153   14.016  214.153   14.016  214.153   14.016  145.930   4.8137  145.930   4.8137 0.000000 0.000000 
1 1 1    8    0   26 o  415.784   4.9900  1735.89   41.482  1735.89   41.482  1735.89   41.482  415.784   4.9900  415.784   4.9900 0.000000 0.000000 
1 1 1    8    0   28 o   22.889   10.929   7.8851   5.6909   7.8851   5.6909   7.8851   5.6909   22.889   10.929   22.889   10.929 0.000000 0.000000 
1 1 1    8    0   30 o   37.616   13.394   19.407   9.1642   19.407   9.1642   19.407   9.1642   37.616   13.394   37.616   13.394 0.000000 0.000000 
1 1 1    8    0   32 o   16.592   10.259   2.6899   6.5519   2.6899   6.5519   2.6899   6.5519   16.592   10.259   16.592   10.259 0.000000 0.000000 
1 1 1    8    0   34 o  139.849   5.6129  199.400   15.644  199.400   15.644  199.400   15.644  139.849   5.6129  139.849   5.6129 0.000000 0.000000 
1 1 1    8    0   36 o   75.428   8.3022   61.218   12.260   61.218   12.260   61.218   12.260   75.428   8.3022   75.428   8.3022 0.000000 0.000000 
1 1 1    8    0   38 o   22.101   13.532   7.0907   11.182   7.0907   11.182   7.0907   11.182   22.101   13.532   22.101   13.532 0.000000 0.000000 
1 1 1    8    0   40 o   20.869   12.424   6.7600   8.9058   6.7600   8.9058   6.7600   8.9058   20.869   12.424   20.869   12.424 0.000000 0.000000 
1 1 1    8    0   42 o   27.985   9.9649   12.071   5.0722   12.071   5.0722   12.071   5.0722   27.985   9.9649   27.985   9.9649 0.000000 0.000000 
1 1 1    8    1    1 o  394.276   2.1453  1554.73   16.915  1537.66   23.699  1572.46   24.149  392.070   3.0223  396.481   3.0454 -4.411255 4.290543 
1 1 1    8    1    3 o   80.374   1.2824   65.153   2.0242   67.766   2.6546   61.523   3.1289   82.317   1.6124   78.432   1.9947 3.885307 2.564878 
1 1 1    8    1    5 o  313.223   1.7729  980.873   11.103  965.796   15.487  996.819   15.927  310.747   2.4919  315.698   2.5224 -4.950806 3.545712 
1 1 1    8    1    7 o  470.511   2.9160  2212.37   27.407  2259.60   39.919  2170.25   37.694  475.253   4.1998  465.769   4.0464 9.483978 5.831945 
1 1 1    8    1    9 o  119.751   1.2507  143.427   2.9478  143.338   4.5964  143.489   3.8419  119.718   1.9197  119.783   1.6037 -0.6488037E-01 2.501391 
1 1 1    8    1   11 o  244.346   1.6664  596.861   8.0422  598.822   12.400  595.437   10.565  244.690   2.5339  244.002   2.1650 0.6875305 3.332880 
1 1 1    8    1   13 o   43.815   2.5043   19.343   2.1774   20.679   2.9693   17.789   3.2027   45.465   3.2654   42.166   3.7978 3.299778 5.008607 
1 1 1    8    1   15 o  454.622   2.9079  2068.83   26.440  2069.15   37.349  2068.51   37.434  454.658   4.1074  454.586   4.1174 0.7217407E-01 5.815788 
1 1 1    8    1   17 o  363.991   2.4531  1325.69   17.858  1324.32   25.169  1327.08   25.341  363.802   3.4592  364.180   3.4792 -0.3775635 4.906192 
1 1 1    8    1   19 o  494.781   3.8389  2452.92   37.988  2456.71   53.743  2449.14   53.704  495.164   5.4268  494.399   5.4312 0.7641602 7.677733 
1 1 1    8    1   21 o  136.669   2.4696  186.795   6.7458  195.586   9.7393  178.688   9.3526  139.756   3.4844  133.582   3.5007 6.174240 4.939198 
1 1 1    8    1   23 o   94.369   2.8309   89.251   5.3393   84.741   7.4343   94.055   7.6733   91.906   4.0445   96.831   3.9622 -4.925537 5.661899 
1 1 1    8    1   25 o  101.576   2.7082  103.177   5.4894   96.361   7.4714  111.172   8.0922   97.948   3.8140  105.203   3.8460 -7.254868 5.416444 
1 1 1    8    1   27 o  188.161   2.4951  355.852   9.3897  355.609   13.283  356.094   13.275  188.097   3.5309  188.226   3.5264 -0.1294861 4.990235 
1 1 1    8    1   29 o   75.410   3.2539   57.671   4.8941   61.000   6.8200   54.137   7.0272   77.698   4.3888   73.122   4.8051 4.576332 6.507736 
1 1 1    8    1   31 o   98.890   3.1045   98.836   6.1333  105.180   8.8894   93.073   8.4732  101.921   4.3609   95.859   4.4196 6.061462 6.208931 
1 1 1    8    1   33 o   46.328   6.7710   25.992   5.8781   31.396   7.3207   16.186   9.8616   54.973   6.6585   37.684   11.792 17.28909 13.54195 
1 1 1    8    1   35 o   25.832   7.6677   3.2740   6.0641   3.5419   7.0321   2.4967   11.977   23.750   9.5846   27.913   11.971 -4.162920 15.33548 
1 1 1    8    1   37 o   25.122   7.6637   2.5833   7.0132   3.6782   10.144   1.5807   9.7065   25.953   11.070   24.292   10.601 1.660988 15.32746 
1 1 1    8    1   39 o   35.774   7.3389   14.769   5.0098   12.984   5.7847   20.126   10.021   32.934   8.6648   38.614   11.847 -5.679264 14.67789 
1 1 1    8    1   41 o   27.544   6.7602   10.454   4.7714   12.414   5.6042   5.2883   9.0969   31.095   8.6826   23.992   10.364 7.102642 13.52048 
1 1 1    8    2    0 o  103.547   1.5479  107.297   3.2040  107.297   3.2040  107.297   3.2040  103.547   1.5479  103.547   1.5479 0.000000 0.000000 
1 1 1    8    2    2 o  662.011   3.7421  4394.81   49.199  4461.41   66.065  4311.89   73.717  667.688   4.9473  656.334   5.6158 11.35449 7.484197 
1 1 1    8    2    4 o  358.765   1.9829  1287.08   14.224  1301.10   20.384  1273.77   19.859  360.669   2.8259  356.861   2.7824 3.807373 3.965814 
1 1 1    8    2    6 o  407.636   2.3900  1657.65   19.224  1689.09   29.851  1635.38   25.128  410.920   3.6322  404.352   3.1072 6.568359 4.779904 
1 1 1    8    2    8 f  162.708   1.2023  264.444   3.9066  270.160   5.7084  259.410   5.3577  164.359   1.7366  161.057   1.6633 3.302719 2.404624 
1 1 1    8    2   10 o  451.854   2.6272  2046.26   23.614  2082.08   31.934  2003.03   35.076  456.235   3.4997  447.474   3.9193 8.760803 5.254461 
1 1 1    8    2   12 o  368.547   3.7022  1355.57   25.336  1369.78   45.308  1349.11   30.560  369.889   6.1246  367.204   4.1612 2.685303 7.404472 
1 1 1    8    2   14 o  169.270   1.5792  286.769   5.3418  291.849   7.4463  281.383   7.6676  170.816   2.1796  167.723   2.2858 3.092911 3.158412 
1 1 1    8    2   16 o   91.017   1.7959   82.702   3.2459   81.500   4.3247   84.252   4.9119   90.263   2.3956   91.771   2.6762 -1.507530 3.591786 
1 1 1    8    2   18 o  250.929   1.9528  629.601   9.7905  623.162   13.514  636.714   14.203  249.582   2.7074  252.277   2.8150 -2.695221 3.905670 
1 1 1    8    2   20 o   81.094   3.0580   65.817   4.9597   65.817   4.9597  ?   ?    81.094   3.0580  ?   ?       ?      ? 
1 1 1    8    2   22 o   53.067   4.1603   28.168   4.3459   35.665   6.4204   21.828   5.9040   59.573   5.3887   46.562   6.3400 13.01163 8.320667 
1 1 1    8    2   24 o  127.493   3.0895  166.110   7.5469  174.270   9.5399  152.463   12.338  131.832   3.6182  123.155   5.0089 8.677101 6.179078 
1 1 1    8    2   26 o   27.713   6.1733   7.6009   3.9198   10.180   5.5931   5.1117   5.4952   31.082   8.6725   24.344   8.7878 6.737555 12.34651 
1 1 1    8    2   28 o   58.271   4.0615   33.880   4.5802   23.386   6.0904   47.541   6.9491   47.958   6.3497   68.584   5.0661 -20.62597 8.123022 
1 1 1    8    2   30 o   22.217   6.3314   1.1995   4.9359   6.5862   6.0876  -9.1372   8.4329   26.223   9.2708   18.211   8.6255 8.012402 12.66277 
1 1 1    8    2   32 o   64.032   4.9968   41.803   5.9069   40.238   7.0528   45.481   10.811   62.563   5.6366   65.501   8.2524 -2.938221 9.993676 
1 1 1    8    2   34 o   59.268   6.6268   38.765   7.5300   46.787   10.713   30.932   10.586   66.343   8.0739   52.193   10.510 14.14940 13.25356 
1 1 1    8    2   36 o   44.851   6.3025   20.351   4.9306   18.073   5.6781   27.335   9.9420   41.340   6.8676   48.362   10.570 -7.022617 12.60506 
1 1 1    8    2   38 o   53.282   5.5651   31.204   4.5751   30.966   5.1313   32.126   10.104   54.652   4.6945   51.912   10.092 2.740425 11.13024 
1 1 1    8    2   40 o   20.744   6.4597   0.3635   4.5813  -0.5826   5.3115   3.1130   9.0542   17.345   7.6873   24.144   10.383 -6.799355 12.91943 
1 1 1    8    2   42 o   21.988   6.3357   6.5953   4.1661   5.9816   5.0000   7.9890   7.5346   21.081   8.2202   22.896   9.6432 -1.815573 12.67137 
1 1 1    8    3    1 o  403.437   2.3679  1628.40   18.915  1630.01   25.047  1626.27   28.853  403.678   3.1024  403.196   3.5781 0.4816284 4.735770 
1 1 1    8    3    3 o  377.559   2.2238  1427.39   16.678  1439.16   22.372  1412.66   25.024  379.319   2.9490  375.799   3.3294 3.520111 4.447617 
1 1 1    8    3    5 o   83.798   1.4700   71.204   2.2550   67.786   4.0743   72.713   2.7076   82.326   2.4745   85.269   1.5877 -2.943130 2.940033 
1 1 1    8    3    7 o  534.997   3.2800  2863.82   35.094  2852.14   49.837  2875.30   49.426  533.914   4.6671  536.081   4.6100 -2.166931 6.560027 
1 1 1    8    3    9 o  262.044   2.0186  685.101   9.6888  691.035   17.750  682.582   11.563  262.841   3.3765  261.248   2.2131 1.592865 4.037196 
1 1 1    8    3   11 o  308.654   2.0671  948.602   12.706  997.191   19.039  909.588   17.061  315.746   3.0150  301.562   2.8287 14.18359 4.134227 
1 1 1    8    3   13 o  120.792   1.4757  145.701   3.5227  144.443   4.6281  147.434   5.4313  120.175   1.9256  121.409   2.2368 -1.234634 2.951439 
1 1 1    8    3   15 o  294.779   2.0885  869.431   12.312  880.913   17.415  857.956   17.409  296.726   2.9346  292.832   2.9726 3.893738 4.177044 
1 1 1    8    3   17 o  348.180   2.7226  1217.06   18.541  1194.48   29.336  1232.08   23.924  345.454   4.2460  350.906   3.4090 -5.452301 5.445170 
1 1 1    8    3   19 o  294.673   3.5694  869.147   21.036  869.147   21.036  ?   ?   294.673   3.5694  ?   ?       ?      ? 
1 1 1    8    3   21 o   99.066   2.7691   98.153   5.4779  101.493   8.0198   95.232   7.5001  100.640   3.9844   97.493   3.8465 3.146904 5.538117 
1 1 1    8    3   23 o   80.815   3.7958   65.617   5.7469   65.925   10.086   65.469   6.9929   80.873   6.2360   80.758   4.3296 0.1147995 7.591642 
1 1 1    8    3   25 f  135.411   2.5179  183.480   6.8080  196.349   9.9575  172.183   9.3292  139.856   3.5599  130.967   3.5617 8.889114 5.035714 
1 1 1    8    3   27 o  137.321   3.0788  186.300   7.9797  179.158   9.7000  201.252   14.035  133.490   3.6332  141.152   4.9716 -7.661697 6.157695 
1 1 1    8    3   29 o   79.121   4.0264   67.585   5.8934   76.497   7.4012   52.142   9.7423   87.002   4.2534   71.239   6.8377 15.76316 8.052735 
1 1 1    8    3   31 f   43.666   7.6722   21.334   6.7475   16.783   9.4254   26.118   9.6638   38.763   11.405   48.568   10.266 -9.805000 15.34433 
1 1 1    8    3   33 o   84.683   4.0237   74.295   5.6376   74.789   6.4016   72.587   11.899   85.971   3.7232   83.395   7.1343 2.575401 8.047341 
1 1 1    8    3   35 o   76.031   3.7871   58.632   5.7587   58.632   5.7587  ?   ?    76.031   3.7871  ?   ?       ?      ? 
1 1 1    8    3   37 o   44.108   6.4328   22.016   4.5260   21.697   5.0531   23.312   10.178   45.407   5.5643   42.810   11.600 2.597080 12.86557 
1 1 1    8    3   39 o   28.520   6.6977   10.395   4.3332   11.509   4.8529   6.0159   9.6242   31.185   7.7942   25.855   10.894 5.330671 13.39545 
1 1 1    8    3   41 o   23.744   6.8449   6.0455   4.7692   5.8916   5.5738   6.4662   9.2148   22.742   8.7203   24.747   10.553 -2.005543 13.68985 
1 1 1    8    4    0 o  267.208   2.2202  714.192   11.863  714.192   11.863  714.192   11.863  267.208   2.2202  267.208   2.2202 0.000000 0.000000 
1 1 1    8    4    2 o  267.657   1.5761  716.395   8.4360  721.648   12.054  711.354   11.810  268.618   2.2438  266.696   2.2141 1.922302 3.152284 
1 1 1    8    4    4 o  153.344   1.4533  240.078   4.2340  218.775   7.0393  252.153   5.2999  147.901   2.3797  158.788   1.6688 -10.88745 2.906578 
1 1 1    8    4    6 o  392.535   2.6739  1535.68   19.531  1556.85   34.822  1525.96   23.591  394.477   4.4137  390.593   3.0198 3.884338 5.347895 
1 1 1    8    4    8 o  521.670   2.7853  2721.03   29.050  2673.11   40.444  2772.12   41.754  516.928   3.9120  526.411   3.9659 -9.483459 5.570631 
1 1 1    8    4   10 o  255.808   1.6778  655.183   8.5450  662.270   11.580  646.712   12.661  257.330   2.2501  254.286   2.4895 3.043991 3.355635 
1 1 1    8    4   12 o  258.917   1.9116  670.386   9.4392  671.196   15.973  669.951   11.701  259.026   3.0832  258.808   2.2605 0.2178040 3.823133 
1 1 1    8    4   14 o  228.525   1.7720  522.753   8.0910  530.973   11.250  513.945   11.645  230.389   2.4414  226.661   2.5689 3.728470 3.543999 
1 1 1    8    4   16 o  331.301   2.2780  1098.18   15.089  1098.25   21.057  1098.10   21.631  331.314   3.1778  331.287   3.2647 0.2673340E-01 4.556001 
1 1 1    8    4   18 o  251.769   2.2315  634.972   10.798  636.817   13.525  631.729   17.931  252.296   2.6804  251.242   3.5684 1.053482 4.462944 
1 1 1    8    4   20 o   27.620   6.3782   7.2350   4.0638   8.9786   6.0621   5.8119   5.4766   29.867   9.2252   25.373   8.8103 4.493950 12.75641 
1 1 1    8    4   22 o  106.410   2.6759  113.177   5.6846  119.461   8.3523  107.755   7.7590  109.150   3.8261  103.670   3.7422 5.479599 5.351879 
1 1 1    8    4   24 o  167.898   3.4825  282.744   11.694  282.744   11.694  ?   ?   167.898   3.4825  ?   ?       ?      ? 
1 1 1    8    4   26 o   28.038   7.0622   7.1509   4.7486   7.5065   5.6813   6.3269   8.6499   27.438   8.9860   28.637   10.897 -1.198702 14.12442 
1 1 1    8    4   28 o   35.765   6.5859   14.619   4.8354   17.665   6.0120   9.0385   8.1369   40.865   7.6392   30.665   10.730 10.20024 13.17183 
1 1 1    8    4   30 o   83.674   3.4634   69.892   4.7300   69.002   5.3135   73.293   10.382   82.785   3.2092   84.562   6.1385 -1.777054 6.926754 
1 1 1    8    4   32 o   58.736   4.8235   37.654   4.4185   38.828   4.9552   33.100   9.7613   61.861   4.0051   55.612   8.7763 6.249012 9.646947 
1 1 1    8    4   34 o   83.206   4.1574   74.267   5.4936   76.221   6.1837   66.948   11.967   86.766   3.5635   79.646   7.5126 7.119728 8.314853 
1 1 1    8    4   36 o   25.639   6.9930   5.5319   4.2166   5.3895   4.6504   6.1902   9.9980   23.167   8.1114   28.110   11.394 -4.942663 13.98603 
1 1 1    8    4   38 o   30.154   6.9524   10.398   4.2524   10.738   4.6942   8.8419   10.041   30.802   7.6458   29.506   11.614 1.296091 13.90488 
1 1 1    8    4   40 o   20.288   6.3191   1.2461   3.9175   0.7210   4.3193   3.6812   9.3014   16.646   7.1654   23.931   10.411 -7.285303 12.63819 
1 1 1    8    4   42 o   29.901   6.5299   12.296   3.9446   11.360   4.5494   15.131   7.9179   29.508   7.6476   30.294   10.586 -0.7857037 13.05974 
1 1 1    8    5    1 o  372.002   2.3707  1383.67   17.632  1404.46   25.333  1364.14   24.556  374.710   3.3804  369.294   3.3247 5.415985 4.741383 
1 1 1    8    5    3 o  290.887   1.6877  846.235   9.8186  839.655   13.839  852.903   13.932  289.748   2.3882  292.025   2.3854 -2.276886 3.375461 
1 1 1    8    5    5 o   74.965   1.2928   56.239   1.9370   54.842   2.7688   57.578   2.7108   74.052   1.8695   75.877   1.7863 -1.825233 2.585685 
1 1 1    8    5    7 o  380.234   2.6872  1445.62   19.950  1449.24   31.898  1443.29   25.567  380.611   4.1904  379.857   3.3654 0.7542114 5.374494 
1 1 1    8    5    9 o  557.537   3.2010  3106.22   35.303  3084.74   46.529  3135.35   54.195  555.288   4.1896  559.785   4.8407 -4.497375 6.401941 
1 1 1    8    5   11 o  356.703   2.4407  1265.66   16.369  1294.15   28.670  1251.89   19.938  359.637   3.9859  353.768   2.8179 5.869171 4.881383 
1 1 1    8    5   13 o  260.634   2.1692  679.925   10.905  680.713   13.720  678.572   17.971  260.856   2.6299  260.411   3.4505 0.4454651 4.338473 
1 1 1    8    5   15 o  338.248   2.6110  1143.69   17.100  1139.98   21.608  1149.91   27.971  337.545   3.2007  338.951   4.1261 -1.405884 5.222009 
1 1 1    8    5   17 o  589.805   3.6712  3483.02   43.300  3538.69   61.897  3429.66   60.593  594.417   5.2066  585.193   5.1772 9.223999 7.342444 
1 1 1    8    5   19 o   42.705   3.7353   17.683   2.8237   17.035   3.2714   19.576   5.5922   41.244   3.9659   44.166   6.3310 -2.921299 7.470574 
1 1 1    8    5   21 o  173.931   2.6013  303.686   7.4450  304.058   8.4109  302.340   16.001  174.288   2.4129  173.573   4.6092 0.7152557 5.202602 
1 1 1    8    5   23 o  140.705   2.9584  200.014   8.0586  204.173   10.247  193.272   13.047  142.701   3.5902  138.709   4.7031 3.992020 5.916858 
1 1 1    8    5   25 o   33.748   5.6452   13.990   3.2346   15.599   3.5705   6.6253   7.6388   39.378   4.5336   28.118   10.340 11.26004 11.29031 
1 1 1    8    5   27 o  135.780   3.1138  185.387   8.1031  184.354   10.096  187.257   13.584  135.399   3.7282  136.162   4.9883 -0.7630005 6.227569 
1 1 1    8    5   29 o   27.330   6.1241   1.9610   3.4789  -1.3364   3.8216   17.911   8.4050   14.551   6.4781   40.108   10.395 -25.55674 12.24829 
1 1 1    8    5   31 o  100.108   3.3888   97.495   5.8329   93.374   6.6528  111.192   12.129   96.172   3.4588  104.045   5.8285 -7.873405 6.777551 
1 1 1    8    5   33 o   40.963   6.6684   14.836   4.2468   12.746   4.6286   25.960   10.677   34.422   6.9667   47.503   11.373 -13.08079 13.33685 
1 1 1    8    5   35 o   36.898   7.0793   14.789   5.0379   14.789   5.0379  ?   ?    36.898   7.0793  ?   ?       ?      ? 
1 1 1    8    5   37 o   91.654   3.9306   93.211   5.7250   96.758   6.4774   80.545   12.239   97.401   3.3251   85.908   7.1233 11.49310 7.861163 
1 1 1    8    5   39 o   18.787   6.1461  -2.4172   5.1874  -0.9698   6.1751  -5.8874   9.5615   18.028   8.1226   19.546   9.2263 -1.518703 12.29229 
1 1 1    8    5   41 o   27.054   6.7980   10.447   4.5419   10.919   5.3567   9.2390   8.5669   28.477   8.6471   25.630   10.492 2.846493 13.59592 
1 1 1    8    6    0 o  506.986   3.8259  2571.24   38.789  2571.24   38.789  2571.24   38.789  506.986   3.8259  506.986   3.8259 0.000000 0.000000 
1 1 1    8    6    2 o  430.107   2.5234  1851.11   21.495  1854.99   28.497  1845.99   32.741  430.639   3.3087  429.574   3.8109 1.064636 5.046806 
1 1 1    8    6    4 o  322.755   1.9897  1039.81   12.689  1028.65   16.653  1055.26   19.592  320.699   2.5964  324.812   3.0158 -4.113037 3.979487 
1 1 1    8    6    6 o  429.443   2.5385  1844.00   21.572  1839.50   28.494  1850.04   33.019  428.839   3.3223  430.048   3.8390 -1.208405 5.076968 
1 1 1    8    6    8 f  358.736   2.5968  1284.68   18.268  1274.00   23.571  1300.75   28.908  356.883   3.3023  360.588   4.0085 -3.704987 5.193573 
1 1 1    8    6   10 o  345.908   2.2664  1196.61   15.672  1208.86   22.550  1185.16   21.797  347.620   3.2435  344.197   3.1664 3.422302 4.532784 
1 1 1    8    6   12 o  494.598   3.1093  2448.67   30.755  2443.95   43.231  2453.51   43.762  494.118   4.3746  495.079   4.4197 -0.9607849 6.218576 
1 1 1    8    6   14 o  422.645   3.0420  1784.02   25.122  1769.19   32.190  1807.12   40.179  420.448   3.8281  424.842   4.7287 -4.393768 6.083981 
1 1 1    8    6   16 o   44.443   3.1353   18.151   1.9744   17.532   2.1216   22.148   5.3941   41.865   2.5339   47.021   5.7359 -5.156269 6.270671 
1 1 1    8    6   18 f  196.053   2.0457  378.946   7.7814  362.411   9.7773  407.513   12.852  190.320   2.5687  201.786   3.1845 -11.46640 4.091317 
1 1 1    8    6   20 f   94.252   2.6920   93.943   3.0536   95.264   3.2322   82.974   9.3156   97.584   1.6561   90.921   5.1229 6.663559 5.383978 
1 1 1    8    6   22 o  134.458   2.6127  185.204   6.0054  189.000   6.9290  173.743   12.039  137.387   2.5217  131.529   4.5767 5.858566 5.225436 
1 1 1    8    6   24 o  177.994   2.4375  317.390   8.6773  317.390   8.6773  ?   ?   177.994   2.4375  ?   ?       ?      ? 
1 1 1    8    6   26 o   22.016   6.0563   3.5036   3.2918   4.0086   3.6481   1.2902   7.6376   20.789   7.1933   23.243   9.7453 -2.454334 12.11259 
1 1 1    8    6   28 o   79.957   6.1826   0.0000   0.0000  ?   ?    65.307   9.8869  ?   ?    79.957   6.1826      ?      ? 
1 1 1    8    6   30 o  167.299   2.8190  280.164   7.7660  278.130   8.7619  287.616   16.772  166.390   2.6329  168.209   4.9855 -1.819412 5.638009 
1 1 1    8    6   32 o   47.728   5.7820   23.040   4.4589   21.923   5.0185   27.225   9.7164   46.228   5.4280   49.229   10.211 -3.000969 11.56401 
1 1 1    8    6   34 o   34.964   6.3990   15.778   4.4624   18.478   4.9731   4.6202   10.110   42.300   5.8783   27.628   11.368 14.67198 12.79801 
1 1 1    8    6   36 o   84.756   4.0753   75.293   5.3894   75.265   5.9947   75.414   12.308   85.981   3.4861   83.531   7.3675 2.449738 8.150620 
1 1 1    8    6   38 o   40.361   6.8443   17.401   4.4817   16.160   4.9314   23.291   10.742   38.775   6.3590   41.947   12.122 -3.172165 13.68855 
1 1 1    8    6   40 o   28.596   7.4895   10.111   5.2285   7.7097   6.1616   16.286   9.8818   24.865   9.2611   32.328   11.773 -7.462654 14.97901 
1 1 1    8    7    1 o   63.667   1.8664   40.134   2.3479   38.086   3.0579   43.075   3.6646   61.709   2.4777   65.626   2.7920 -3.916794 3.732888 
1 1 1    8    7    3 o   85.756   1.4158   73.486   2.4250   72.434   3.3324   74.671   3.5355   85.105   1.9578   86.408   2.0458 -1.303406 2.831687 
1 1 1    8    7    5 o  266.566   1.8551  709.771   9.8629  722.562   14.553  698.905   13.413  268.783   2.7071  264.349   2.5371 4.434021 3.710170 
1 1 1    8    7    7 o  183.578   1.5389  335.956   5.4986  332.372   6.9930  341.761   8.8994  182.302   1.9180  184.854   2.4072 -2.551865 3.077833 
1 1 1    8    7    9 o  318.132   2.4142  1015.20   14.838  1002.17   24.292  1022.96   18.740  316.481   3.8378  319.784   2.9301 -3.302795 4.828425 
1 1 1    8    7   11 o  209.890   2.4558  425.607   7.8927  464.731   19.089  417.540   8.6684  215.466   4.4298  204.314   2.1213 11.15202 4.911515 
1 1 1    8    7   13 o  297.810   2.6285  887.226   15.627  893.403   22.843  881.793   21.424  298.777   3.8228  296.842   3.6086 1.934387 5.256973 
1 1 1    8    7   15 o  217.070   2.3039  472.446   9.9790  452.473   14.415  490.824   13.828  212.651   3.3895  221.490   3.1216 -8.838760 4.607885 
1 1 1    8    7   17 o  366.461   4.4556  1344.94   32.656  1344.94   32.656  ?   ?   366.461   4.4556  ?   ?       ?      ? 
1 1 1    8    7   19 f  196.700   1.9842  385.349   7.3295  381.725   8.9208  392.878   12.858  195.316   2.2837  198.085   3.2455 -2.768845 3.968457 
1 1 1    8    7   21 o  239.391   2.7341  579.253   10.314  582.089   11.491  567.496   23.393  241.130   2.3828  237.652   4.9218 3.478088 5.468233 
1 1 1    8    7   23 o  263.387   2.8282  695.317   14.898  695.317   14.898  ?   ?   263.387   2.8282  ?   ?       ?      ? 
1 1 1    8    7   25 o   70.620   3.6202   52.315   3.8121   53.349   4.2006   47.486   9.0767   72.921   2.8802   68.319   6.6429 4.602272 7.240426 
1 1 1    8    7   27 o  102.484   3.0875  110.889   4.7541  113.626   5.2554   98.560   11.153  106.441   2.4687   98.528   5.6600 7.913239 6.174982 
1 1 1    8    7   29 o  147.710   2.7664  224.789   6.7029  228.250   7.5954  212.601   14.252  150.764   2.5190  144.655   4.9262 6.109222 5.532869 
1 1 1    8    7   31 o   65.912   4.5129   46.222   4.7330   47.067   5.3199   43.014   10.366   68.133   3.9040   63.691   8.1379 4.442547 9.025898 
1 1 1    8    7   33 o   53.762   5.6884   32.309   4.3693   32.982   4.8213   29.213   10.336   56.928   4.2345   50.596   10.559 6.332844 11.37675 
1 1 1    8    7   35 o   99.805   3.1734  100.841   6.3345  100.841   6.3345  ?   ?    99.805   3.1734  ?   ?       ?      ? 
1 1 1    8    7   37 o   74.921   4.3177   57.229   5.1814   55.694   5.7770   63.539   11.716   73.713   3.9185   76.128   7.6951 -2.414703 8.635342 
1 1 1    8    7   39 o   26.409   6.8644   7.6285   4.3321   7.9401   4.8960   6.5049   9.2976   26.215   8.3249   26.604   10.917 -0.3892021 13.72880 
1 1 1    8    7   41 o   35.130   8.1050   23.244   6.5359   23.523   9.3025   22.971   9.1851   35.299   11.498   34.961   11.426 0.3371201 16.20994 
1 1 1    8    8    0 o  313.554   3.6380  983.704   22.807  983.704   22.807  983.704   22.807  313.554   3.6380  313.554   3.6380 0.000000 0.000000 
1 1 1    8    8    2 o  611.943   3.7331  3746.95   45.687  3722.73   64.287  3771.67   64.940  609.945   5.2699  613.940   5.2888 -3.994690 7.466106 
1 1 1    8    8    4 o  293.426   2.8711  861.167   16.849  861.167   16.849  ?   ?   293.426   2.8711  ?   ?       ?      ? 
1 1 1    8    8    6 o  240.628   2.5864  579.143   12.447  579.143   12.447  ?   ?   240.628   2.5864  ?   ?       ?      ? 
1 1 1    8    8    8 o  441.090   2.7927  1944.62   24.589  1981.44   36.058  1912.62   33.619  444.980   4.0516  437.199   3.8448 7.780487 5.585497 
1 1 1    8    8   10 o  330.247   3.1653  1087.03   17.481  1100.58   36.897  1083.11   19.850  331.470   5.5657  329.024   3.0165 2.445953 6.330556 
1 1 1    8    8   12 o  241.113   2.3351  581.773   11.224  580.847   16.545  582.562   15.277  240.930   3.4336  241.296   3.1657 -0.3670197 4.670214 
1 1 1    8    8   14 o  114.230   2.3141  131.638   5.2187  122.981   7.8937  138.360   6.9558  110.861   3.5602  117.600   2.9574 -6.739426 4.628275 
1 1 1    8    8   16 o   96.114   2.6582   91.415   5.0386   98.604   7.9256   86.539   6.5275   99.242   3.9930   92.985   3.5100 6.257088 5.316423 
1 1 1    8    8   18 o  216.335   2.4138  468.757   10.428  435.483   14.647  502.961   14.850  208.539   3.5117  224.131   3.3128 -15.59186 4.827693 
1 1 1    8    8   20 o  137.225   2.8634  189.454   7.7023  191.807   9.9833  185.994   12.106  138.324   3.6087  136.126   4.4468 2.198685 5.726816 
1 1 1    8    8   22 o   37.482   5.5389   19.325   1.6315   19.751   1.6626   8.2770   8.4652   44.423   1.8713   30.541   10.919 13.88260 11.07784 
1 1 1    8    8   24 o   37.829   5.3647   13.415   2.7687   12.904   2.9580   17.030   7.8664   35.818   4.1292   39.840   9.9030 -4.021339 10.72935 
1 1 1    8    8   26 o   33.245   5.5815   12.538   2.8988   13.155   3.1482   9.0969   7.4317   36.126   4.3572   30.364   10.277 5.761950 11.16294 
1 1 1    8    8   28 o   53.420   4.4294   30.168   3.3789   30.557   3.6827   28.094   8.4953   55.060   3.3443   51.780   8.2032 3.279793 8.858722 
1 1 1    8    8   30 o   16.399   5.3418  -2.8241   3.7486  -0.1270   4.1586 -14.5141   8.6578   16.286   7.0209   16.512   8.0527 -0.2267456 10.68355 
1 1 1    8    8   32 o   31.573   6.6889   11.094   3.8845   11.634   4.2232   8.1249   9.8994   32.933   6.6447   30.214   11.611 2.718988 13.37782 
1 1 1    8    8   34 o   31.572   6.8035   11.672   4.2707   12.651   4.7179   7.2306   10.050   34.015   7.1603   29.130   11.571 4.884855 13.60696 
1 1 1    8    8   36 f   43.686   6.6103   24.938   4.5183   26.492   4.9985   17.992   10.565   50.366   4.9621   37.005   12.254 13.36142 13.22058 
1 1 1    8    8   38 o   56.754   5.3204   34.078   4.6235   32.593   5.0838   41.187   11.120   55.659   4.5669   57.850   9.6109 -2.191471 10.64078 
1 1 1    8    8   40 o   45.818   6.4431   29.093   4.7819   30.677   5.4479   23.773   9.9808   52.967   5.1427   38.668   11.816 14.29864 12.88626 
1 1 1    8    9    1 o  218.864   2.0604  479.163   9.0185  474.591   12.777  483.703   12.731  217.823   2.9328  219.905   2.8948 -2.082047 4.120822 
1 1 1    8    9    3 o  219.490   2.0526  482.054   9.0073  473.727   12.837  490.129   12.641  217.621   2.9494  221.358   2.8554 -3.737305 4.105202 
1 1 1    8    9    5 o  114.064   1.7177  131.556   3.7133  125.619   6.2888  134.733   4.6010  112.062   2.8060  116.066   1.9821 -4.003357 3.435388 
1 1 1    8    9    7 f  539.555   3.7388  2915.45   39.386  2913.08   62.922  2916.98   50.504  539.297   5.8337  539.812   4.6779 -0.5157471 7.477613 
1 1 1    8    9    9 o  307.213   3.0037  938.064   15.376  956.987   32.681  932.685   17.425  309.100   5.2864  305.326   2.8536 3.773987 6.007395 
1 1 1    8    9   11 o  175.772   1.9134  309.643   5.9905  307.836   11.456  310.323   7.0280  175.403   3.2656  176.141   1.9950 -0.7382813 3.826739 
1 1 1    8    9   13 o  256.588   3.5970  658.817   18.459  658.817   18.459  ?   ?   256.588   3.5970  ?   ?       ?      ? 
1 1 1    8    9   15 o  271.119   2.5368  733.836   13.693  754.951   20.483  716.777   18.411  274.625   3.7293  267.612   3.4399 7.013062 5.073545 
1 1 1    8    9   17 o  242.449   3.6702  588.669   17.797  588.669   17.797  ?   ?   242.449   3.6702  ?   ?       ?      ? 
1 1 1    8    9   19 o  218.299   2.4454  478.177   10.662  463.016   15.329  492.383   14.838  214.928   3.5661  221.670   3.3469 -6.742050 4.890713 
1 1 1    8    9   21 o  178.991   2.8639  317.802   9.9308  307.185   12.476  336.165   16.407  175.029   3.5639  182.954   4.4840 -7.924973 5.727761 
1 1 1    8    9   23 o  310.005   3.2057  986.670   17.385  1008.83   20.304  925.797   33.649  317.136   3.2012  302.874   5.5550 14.26129 6.411344 
1 1 1    8    9   25 o   62.470   3.6496   40.218   2.9113   40.459   3.1012   38.429   8.4488   63.531   2.4407   61.409   6.8791 2.121586 7.299226 
1 1 1    8    9   27 o  145.304   2.6643  220.098   6.2032  225.120   6.9847  201.351   13.496  149.772   2.3318  140.837   4.7912 8.934860 5.328503 
1 1 1    8    9   29 o  116.030   3.0426  142.780   5.3956  146.594   5.9969  126.571   12.363  120.804   2.4821  111.256   5.5561 9.548889 6.085286 
1 1 1    8    9   31 o   58.180   4.4989   35.684   4.0909   36.123   4.5641   33.887   9.2262   59.731   3.8205   56.628   8.1464 3.103222 8.997756 
1 1 1    8    9   33 o   87.358   3.6422   76.703   5.1527   75.586   5.7729   81.079   11.427   86.469   3.3382   88.247   6.4744 -1.777954 7.284323 
1 1 1    8    9   35 o   43.882   5.6124   20.223   4.9256   20.223   4.9256  ?   ?    43.882   5.6124  ?   ?       ?      ? 
1 1 1    8    9   37 o   43.612   6.5756   21.766   4.5627   21.231   5.0692   24.047   10.471   44.676   5.6733   42.548   11.865 2.128147 13.15120 
1 1 1    8    9   39 o   40.104   6.4760   24.819   4.9508   28.418   5.6425   12.781   10.320   50.858   5.5473   29.350   11.704 21.50809 12.95199 
1 1 1    8   10    0 o   25.034   7.1774   7.6341   3.1121   7.6341   3.1121   7.6341   3.1121   25.034   7.1774   25.034   7.1774 0.000000 0.000000 
1 1 1    8   10    2 o  575.930   3.5430  3320.58   40.810  3310.16   57.609  3331.08   57.821  575.023   5.0093  576.837   5.0119 -1.814026 7.086010 
1 1 1    8   10    4 o  452.906   2.8547  2051.47   25.839  2086.88   37.383  2019.08   35.755  456.641   4.0933  449.172   3.9801 7.469177 5.709315 
1 1 1    8   10    6 o  420.554   2.6881  1770.27   22.607  1756.78   32.184  1783.42   31.761  418.969   3.8408  422.140   3.7619 -3.171173 5.376258 
1 1 1    8   10    8 o   25.395   4.8088   7.0937   2.5007   4.2806   4.3916   8.4435   3.0420   22.237   7.8728   28.553   5.5242 -6.315687 9.617592 
1 1 1    8   10   10 o   93.664   2.1726   86.780   3.2744   89.445   7.3204   86.114   3.6610   94.540   3.8716   92.788   1.9728 1.751221 4.345238 
1 1 1    8   10   12 o  182.617   2.2107  334.263   8.0111  328.728   12.056  338.640   10.720  181.254   3.3256  183.979   2.9135 -2.725189 4.421332 
1 1 1    8   10   14 o  267.991   2.5301  718.652   13.526  722.114   19.883  715.670   18.453  268.583   3.7015  267.400   3.4504 1.182800 5.060284 
1 1 1    8   10   16 o   33.827   6.0194   11.721   4.0227   13.689   6.3275   10.386   5.2115   36.127   8.8216   31.526   8.1921 4.601231 12.03875 
1 1 1    8   10   18 o  193.488   3.4640  375.194   13.405  375.194   13.405  ?   ?   193.488   3.4640  ?   ?       ?      ? 
1 1 1    8   10   20 o   73.348   3.3471   54.086   4.8861   53.678   7.2633   54.423   6.6038   73.078   4.9696   73.618   4.4852 -0.5403442 6.694277 
1 1 1    8   10   22 o  137.423   3.6359  189.566   9.9930  189.566   9.9930  ?   ?   137.423   3.6359  ?   ?       ?      ? 
1 1 1    8   10   24 o  119.400   3.0456  144.870   7.1252  150.394   9.2984  137.012   11.090  122.279   3.8021  116.521   4.7588 5.758171 6.091156 
1 1 1    8   10   26 o   53.148   4.1541   31.304   2.3763   31.825   2.4885   25.912   8.0032   56.332   2.2088   49.963   8.0092 6.369663 8.308196 
1 1 1    8   10   28 o   45.518   4.7193   16.699   2.8922   15.324   3.0564   28.466   8.9429   38.947   3.9239   52.088   8.5844 -13.14160 9.438667 
1 1 1    8   10   30 o  100.471   3.3016  100.318   5.0980   98.885   5.6164  107.020   12.149   99.088   2.8341  101.853   5.9641 -2.765182 6.603169 
1 1 1    8   10   32 o   30.215   7.0922   6.4786   3.8200   4.7294   4.1236   17.061   10.143   22.031   7.6454   38.399   11.947 -16.36860 14.18431 
1 1 1    8   10   34 o   61.201   6.6799   39.636   8.1762   39.636   8.1762  ?   ?    61.201   6.6799  ?   ?       ?      ? 
1 1 1    8   10   36 o   38.313   6.5949   15.272   4.3032   13.638   4.8425   21.406   9.3829   35.011   7.1629   41.615   11.075 -6.604015 13.18978 
1 1 1    8   10   38 o   37.850   6.4451   18.940   4.3003   20.038   4.8113   14.576   9.5890   43.151   5.5749   32.549   11.622 10.60186 12.89026 
1 1 1    8   10   40 o   30.101   6.6026   12.242   3.7427   11.148   4.1300   17.266   8.8530   29.499   7.0797   30.704   11.147 -1.205076 13.20526 
1 1 1    8   11    1 o  336.473   2.7465  1130.56   18.453  1090.64   25.242  1176.38   27.043  330.112   3.8233  342.833   3.9440 -12.72186 5.492977 
1 1 1    8   11    3 o  236.790   2.0121  559.227   9.3774  551.423   12.180  570.583   14.694  234.778   2.5940  238.803   3.0765 -4.024994 4.024168 
1 1 1    8   11    5 o   25.107   4.9459   6.3047   2.5812   8.1419   3.9511   4.9368   3.4094   27.950   7.0616   22.264   6.9268 5.685896 9.891719 
1 1 1    8   11    7 o  153.510   1.6819  236.122   5.0966  233.221   7.8423  238.242   6.7056  152.689   2.5681  154.332   2.1725 -1.642654 3.363728 
1 1 1    8   11    9 o  567.647   3.9567  3215.59   43.572  3275.29   71.140  3179.75   55.121  571.742   6.2213  563.552   4.8905 8.190063 7.913401 
1 1 1    8   11   11 o  210.596   2.5084  454.367   8.7179  425.225   18.372  462.836   9.9039  206.090   4.4573  215.103   2.3021 -9.013123 5.016706 
1 1 1    8   11   13 o  166.633   2.9438  278.612   8.4328  276.971   17.025  279.146   9.7073  166.246   5.1203  167.019   2.9060 -0.7726288 5.887510 
1 1 1    8   11   15 o  198.787   2.3110  395.226   9.1396  399.786   13.679  391.549   12.284  199.810   3.4229  197.764   3.1057 2.045242 4.621919 
1 1 1    8   11   17 o   41.561   5.2917   17.320   4.2659   20.535   6.6894   15.116   5.5381   45.088   7.4181   38.035   7.5486 7.053200 10.58345 
1 1 1    8   11   19 o   58.896   4.9072   34.929   5.6607   35.554   8.9975   34.520   7.2825   59.273   7.5899   58.519   6.2223 0.7542610 9.814454 
1 1 1    8   11   21 o   46.759   6.7294   22.147   6.2931   22.147   6.2931  ?   ?    46.759   6.7294  ?   ?       ?      ? 
1 1 1    8   11   23 o   28.244   6.7056   6.8198   4.6248   3.0640   6.0428   12.130   7.1854   22.663   8.9816   33.824   9.9596 -11.16109 13.41124 
1 1 1    8   11   25 o   99.334   3.2941   98.983   6.4372   95.226   8.3130  104.609   10.174   97.093   4.2809  101.576   5.0078 -4.483238 6.588233 
1 1 1    8   11   27 o   42.553   5.1332   21.402   2.1288   21.815   2.2139   16.339   7.7530   46.621   2.3744   38.485   9.9880 8.136635 10.26637 
1 1 1    8   11   29 o   21.910   6.2386   0.9927   2.7925   0.0803   2.9535   8.6808   8.5737   13.989   5.9703   29.832   10.956 -15.84280 12.47722 
1 1 1    8   11   31 o   28.365   6.0251   9.7995   3.4000   11.145   3.6437   0.7358   9.4559   32.388   5.8382   24.341   10.541 8.047096 12.05011 
1 1 1    8   11   33 o   78.799   4.0590   63.636   4.6885   63.185   5.1171   65.995   11.704   78.983   3.2393   78.616   7.4438 0.3676529 8.118069 
1 1 1    8   11   35 o   28.905   7.6223   9.2664   5.9405   10.801   7.4608   6.6086   9.8190   30.308   10.298   27.502   11.241 2.806393 15.24450 
1 1 1    8   11   37 o   27.501   6.4958   9.2774   4.0944   10.679   4.5180   2.8347   9.6855   30.510   7.4568   24.492   10.638 6.018654 12.99156 
1 1 1    8   11   39 o   17.065   5.4046   1.0454   3.6978   3.1125   4.0250 -10.1409   9.3632   17.803   7.2237   16.327   8.0409 1.476084 10.80917 
1 1 1    8   12    0 o  192.093   2.8964  369.332   11.122  369.332   11.122  369.332   11.122  192.093   2.8964  192.093   2.8964 0.000000 0.000000 
1 1 1    8   12    2 o   51.480   3.2158   26.527   3.3055   28.621   4.7247   24.519   4.6263   53.471   4.4180   49.488   4.6742 3.982559 6.431683 
1 1 1    8   12    4 o  209.910   2.9716   0.0000   0.0000  ?   ?   440.820   12.475  ?   ?   209.910   2.9716      ?      ? 
1 1 1    8   12    6 o  227.853   2.0395  522.082   9.0109  508.214   14.564  530.684   11.470  225.377   3.2310  230.330   2.4899 -4.953018 4.079096 
1 1 1    8   12    8 o  378.904   2.8147  1438.46   20.739  1430.29   33.457  1443.56   26.429  377.991   4.4256  379.817   3.4792 -1.825989 5.629421 
1 1 1    8   12   10 o  349.014   3.3301  1222.94   19.785  1214.21   40.510  1225.67   22.673  348.057   5.8194  349.972   3.2392 -1.914459 6.660153 
1 1 1    8   12   12 o  158.209   1.6525   0.0000   0.0000  ?   ?   250.361   5.2289  ?   ?   158.209   1.6525      ?      ? 
1 1 1    8   12   14 o  227.250   2.8160  517.594   12.496  517.854   16.027  517.191   19.955  227.375   3.5244  227.125   4.3930 0.2499237 5.632060 
1 1 1    8   12   16 o   57.803   4.1109   33.622   4.7508   33.423   6.6249   33.833   6.8164   57.631   5.7477   57.975   5.8788 -0.3442268 8.221705 
1 1 1    8   12   18 o  122.406   3.0694  149.358   6.8310  153.019   12.717  147.874   8.0987  123.353   5.1546  121.460   3.3339 1.892830 6.138762 
1 1 1    8   12   20 o   81.324   4.0303   63.070   6.0343   57.915   7.1180   76.238   11.377   75.864   4.6913   86.783   6.5548 -10.91949 8.060601 
1 1 1    8   12   22 o   41.842   5.6992   18.497   4.5839   18.090   6.2222   18.981   6.7787   41.387   7.8028   42.298   8.3091 -0.9111900 11.39846 
1 1 1    8   12   24 o  116.880   2.9659  138.308   6.8998  142.854   9.4065  133.013   10.152  119.026   3.9514  114.733   4.4240 4.292976 5.931757 
1 1 1    8   12   26 o   28.748   7.0557   8.0371   4.9645   6.7412   6.7270   9.5871   7.3570   26.977   9.7244   30.520   10.226 -3.543381 14.11133 
1 1 1    8   12   28 o   78.786   3.2936   59.479   3.0872   58.580   3.2415   68.252   10.126   76.381   2.1219   81.191   6.2361 -4.809998 6.587232 
1 1 1    8   12   30 o   56.050   4.8558   36.873   3.0237   37.890   3.2042   28.605   9.1374   61.353   2.6113   50.746   9.3539 10.60651 9.711563 
1 1 1    8   12   32 f   30.014   6.7243   7.2480   3.2738   6.0976   3.4932   15.551   9.3845   23.739   6.9297   36.289   11.526 -12.55035 13.44863 
1 1 1    8   12   34 o   62.024   3.5495   39.341   4.4031   39.341   4.4031  ?   ?    62.024   3.5495  ?   ?       ?      ? 
1 1 1    8   12   36 o   36.463   6.4985   18.212   5.8583   27.320   7.4953   3.9132   9.3916   48.775   7.6835   24.150   10.483 24.62476 12.99710 
1 1 1    8   12   38 f   47.327   5.2322   19.986   3.9291   16.339   4.2757   39.781   9.9616   38.497   5.5533   56.158   8.8693 -17.66129 10.46436 
1 1 1    8   13    1 o  311.585   2.6424  971.424   16.465  960.956   23.119  982.199   23.455  309.883   3.7303  313.288   3.7434 -3.405579 5.284723 
1 1 1    8   13    3 o  272.758   3.4099   0.0000   0.0000  ?   ?   744.420   18.602  ?   ?   272.758   3.4099      ?      ? 
1 1 1    8   13    5 o  309.662   2.6579  959.193   16.447  970.671   23.815  948.726   22.742  311.428   3.8236  307.896   3.6931 3.532043 5.315897 
1 1 1    8   13    7 o  187.695   2.1747  351.921   8.1205  358.103   12.171  346.961   10.901  189.172   3.2170  186.217   2.9271 2.955460 4.349356 
1 1 1    8   13    9 o   19.731   7.9315   0.0000   0.0000  ?   ?    1.7760   4.7889  ?   ?    19.731   7.9315      ?      ? 
1 1 1    8   13   11 o   72.770   3.5674   59.520   4.0804   42.755   8.5093   64.525   4.6498   65.246   6.5209   80.293   2.8955 -15.04732 7.134864 
1 1 1    8   13   13 o  183.190   2.4149  339.156   6.1009  332.129   16.334  340.295   6.5769  181.954   4.4886  184.425   1.7831 -2.470108 4.829779 
1 1 1    8   13   15 o   33.070   6.7283   9.1799   4.4297   17.757   8.4871   5.9686   5.1931   40.913   10.357   25.226   8.5913 15.68679 13.45661 
1 1 1    8   13   17 o  201.513   2.8830  408.346   10.828  405.682   19.141  409.600   13.131  200.888   4.7641  202.139   3.2481 -1.251068 5.766026 
1 1 1    8   13   19 o  187.538   3.1558  354.891   11.057  357.013   13.449  350.464   19.424  188.601   3.5655  186.476   5.2081 2.125305 6.311651 
1 1 1    8   13   21 o   56.101   3.9431   32.218   4.3628   29.318   6.5553   34.524   5.8454   53.741   6.0990   58.460   4.9995 -4.719242 7.886190 
1 1 1    8   13   23 o   39.267   6.2233   16.656   4.7729   17.434   6.7091   15.860   6.7913   40.253   8.5871   38.280   9.0100 1.972271 12.44661 
1 1 1    8   13   25 f   70.841   4.0165   51.160   5.6776   50.086   7.7386   52.412   8.3555   70.077   5.5215   71.604   5.8345 -1.527023 8.032909 
1 1 1    8   13   27 o   59.417   6.3945   39.360   7.0335   33.999   11.311   42.739   8.9810   54.858   10.691   63.976   7.0191 -9.118050 12.78890 
1 1 1    8   13   29 o   99.086   3.0677  101.807   3.9045  102.425   4.1643   97.313   11.230  101.008   2.0614   97.164   5.7788 3.844177 6.135487 
1 1 1    8   13   31 f   62.014   4.4486   39.310   3.2158   39.111   3.3794   41.217   10.464   62.280   2.7130   61.747   8.4735 0.5333824 8.897267 
1 1 1    8   13   33 o   40.296   4.4417   16.804   3.5797   16.804   3.5797  ?   ?    40.296   4.4417  ?   ?       ?      ? 
1 1 1    8   13   35 f   65.218   4.3166   44.946   4.0594   44.391   4.4180   47.956   10.286   65.771   3.3586   64.665   7.9532 1.106445 8.633255 
1 1 1    8   13   37 o   21.995   6.7289   3.0480   5.1533   1.2685   6.3210   6.5749   8.8989   19.241   8.4744   24.749   10.454 -5.507914 13.45774 
1 1 1    8   14    0 o   56.199   7.2171   33.173   7.8970   33.173   7.8970   33.173   7.8970   56.199   7.2171   56.199   7.2171 0.000000 0.000000 
1 1 1    8   14    2 o  235.444   3.3289  554.148   15.642  570.159   23.002  540.372   21.336  238.594   4.8202  232.295   4.5924 6.299286 6.657703 
1 1 1    8   14    4 o  378.746   4.3889  1437.63   33.201  1455.52   48.346  1421.67   45.675  380.951   6.3454  376.542   6.0651 4.408630 8.777749 
1 1 1    8   14    6 o  124.931   3.4223  156.441   8.2439  156.172   13.596  156.598   10.367  124.813   5.4467  125.049   4.1452 -0.2352982 6.844597 
1 1 1    8   14    8 o  233.270   2.7984  546.618   12.380  539.780   21.121  550.197   15.281  232.098   4.5500  234.442   3.2590 -2.343842 5.596756 
1 1 1    8   14   10 o  153.862   2.6164  236.665   7.5411  238.595   13.256  235.741   9.1696  154.276   4.2960  153.448   2.9879 0.8285370 5.232892 
1 1 1    8   14   12 o  107.592   2.6221  115.508   4.1764  116.848   10.342  115.247   4.5653  107.875   4.7935  107.310   2.1271 0.5651550 5.244261 
1 1 1    8   14   14 o   45.913   4.0492   15.036   2.1896   30.173   8.1933   13.872   2.2722   54.615   7.5009   37.210   3.0533 17.40570 8.098491 
1 1 1    8   14   16 o  142.299   2.6589  204.706   5.8068  201.052   13.634  205.516   6.4180  141.339   4.8231  143.259   2.2400 -1.919846 5.317855 
1 1 1    8   14   18 o  116.417   2.9632  137.108   6.4867  133.776   11.219  138.781   7.9503  115.238   4.8677  117.597   3.3803 -2.359077 5.926341 
1 1 1    8   14   20 o   63.234   4.2860   38.464   4.8691   45.463   9.5326   35.994   5.6637   66.743   7.1413   59.724   4.7416 7.018589 8.572071 
1 1 1    8   14   22 o  102.087   3.0566  105.563   6.2229  111.192   8.6466   99.514   8.9630  104.965   4.1188   99.208   4.5173 5.756409 6.113126 
1 1 1    8   14   24 o   26.377   6.6060   5.7286   4.7041   0.8450   6.6557   10.603   6.6496   21.306   9.0227   31.448   9.6514 -10.14224 13.21206 
1 1 1    8   14   26 o   29.577   7.0070   7.6553   5.4542   15.580   7.9539   0.6216   7.4935   37.113   10.338   22.042   9.4617 15.07068 14.01403 
1 1 1    8   14   28 o   66.301   4.6909   45.531   6.1972   40.406   8.5231   51.280   9.0270   62.275   6.8431   70.327   6.4179 -8.051285 9.381735 
1 1 1    8   14   30 o   43.049   5.7506   22.707   2.9769   23.463   3.1608   16.765   8.8589   48.161   3.2814   37.936   11.023 10.22490 11.50122 
1 1 1    8   14   32 o   43.626   3.5945   19.444   3.1363   19.444   3.1363  ?   ?    43.626   3.5945  ?   ?       ?      ? 
1 1 1    8   14   34 o   55.688   4.5854   30.551   3.4692   29.493   3.7094   37.933   9.8011   53.690   3.4544   57.685   8.4953 -3.995316 9.170778 
1 1 1    8   14   36 o   31.625   6.5549   11.959   3.5559   11.352   3.8457   15.534   9.3366   31.308   6.3629   31.941   11.462 -0.6330948 13.10978 
1 1 1    8   14   38 o   26.826   7.1211   10.424   4.9191   9.8830   5.8175   11.782   9.2140   26.523   9.0928   27.130   10.962 -0.6076641 14.24226 
1 1 1    8   15    1 o  242.871   2.3492  590.448   11.408  591.113   16.324  589.814   15.949  243.001   3.3588  242.740   3.2853 0.2616730 4.698321 
1 1 1    8   15    3 o  184.806   2.1871  341.902   8.0810  339.621   11.560  344.081   11.301  184.201   3.1380  185.411   3.0475 -1.210495 4.374228 
1 1 1    8   15    5 o  164.015   2.1935  269.397   7.1867  266.961   10.397  271.626   9.9454  163.301   3.1832  164.730   3.0187 -1.429398 4.386988 
1 1 1    8   15    7 o  113.046   2.3919  128.691   5.3745  119.978   7.8809  136.266   7.3484  109.438   3.6006  116.655   3.1496 -7.216248 4.783792 
1 1 1    8   15    9 o  141.397   2.6025  200.682   6.9286  199.545   12.016  201.248   8.4804  141.041   4.2596  141.753   2.9913 -0.7122192 5.204990 
1 1 1    8   15   11 o   20.322   5.9017  -0.0576   3.1887   5.3423   7.2370  -1.3585   3.5520   26.567   10.009   14.078   6.2570 12.48871 11.80339 
1 1 1    8   15   13 o   43.787   4.9950   19.198   2.7580   20.454   8.0344   19.030   2.9365   44.002   9.4044   43.572   3.3697 0.4296761 9.989910 
1 1 1    8   15   15 o   54.651   4.2964   31.682   2.7456   28.393   8.6529   32.051   2.8952   52.744   8.2027   56.557   2.5595 -3.812183 8.592714 
1 1 1    8   15   17 o  125.247   3.0455  164.074   7.0260  141.296   12.185  175.420   8.5997  118.300   5.1499  132.193   3.2527 -13.89249 6.091070 
1 1 1    8   15   19 o  121.294   3.0231  153.758   6.8414  131.674   11.562  165.658   8.4866  114.162   5.0637  128.426   3.3041 -14.26410 6.046280 
1 1 1    8   15   21 o   25.915   6.8413   5.8649   4.4948   2.2013   9.1060   7.0452   5.1684   25.513   10.666   26.317   8.5707 -0.8041668 13.68263 
1 1 1    8   15   23 o   26.220   6.9673   2.9987   4.9582   11.881   8.8498  -1.0653   5.9860   33.612   11.215   18.828   8.2699 14.78369 13.93455 
1 1 1    8   15   25 o   45.535   7.2990   24.961   6.4954   16.492   10.909   29.612   8.0845   38.015   12.452   53.056   7.6188 -15.04144 14.59797 
1 1 1    8   15   27 o   54.781   5.5397   31.666   6.0504   28.686   8.4952   34.734   8.6194   52.042   8.1618   57.519   7.4926 -5.477230 11.07946 
1 1 1    8   15   29 o   27.915   5.5973   9.4967   3.1673   10.961   3.4464   1.5363   8.0343   32.636   5.2800   23.194   9.8712 9.442455 11.19462 
1 1 1    8   15   31 o   40.071   5.8266   18.883   3.2455   19.245   3.5031   16.690   8.6235   43.308   4.0444   36.833   10.929 6.475563 11.65328 
1 1 1    8   15   33 o   27.816   6.1097   8.3692   2.9228   8.4030   3.1122   8.1168   8.5091   27.731   5.7992   27.900   10.756 -0.1691532 12.21941 
1 1 1    8   15   35 o   21.404   6.3047   2.3737   3.0928   1.4327   3.3028   9.0758   8.8148   15.720   6.4880   27.087   10.812 -11.36722 12.60932 
1 1 1    8   15   37 f   26.619   5.6400   11.153   3.3850   12.326   3.6539   4.0512   8.9912   32.141   5.9049   21.096   9.6108 11.04439 11.27990 
1 1 1    8   16    0 o  140.000   3.0895  196.423   8.6413  196.423   8.6413  196.423   8.6413  140.000   3.0895  140.000   3.0895 0.000000 0.000000 
1 1 1    8   16    2 o   52.639   3.8207   27.997   3.9780   23.104   5.5966   32.993   5.6555   47.944   5.8367   57.334   4.9321 -9.390293 7.641446 
1 1 1    8   16    4 o  200.533   2.2654  402.616   9.0719  406.309   13.225  399.334   12.467  201.393   3.2835  199.673   3.1219 1.719086 4.530766 
1 1 1    8   16    6 o  106.797   2.4366  113.918   5.1826  118.273   7.7495  110.394   6.9707  108.629   3.5670  104.964   3.3205 3.664543 4.873293 
1 1 1    8   16    8 o   97.692   2.8727   95.623   5.4031   96.229   8.9595   95.277   6.7734   97.892   4.5762   97.493   3.4738 0.3988342 5.745352 
1 1 1    8   16   10 f   46.605   5.0746   22.058   4.3517   22.928   7.5616   21.627   5.3212   46.860   8.3699   46.349   5.7403 0.5110207 10.14919 
1 1 1    8   16   12 o   94.296   2.8579   90.614   4.5918   86.810   9.2977   91.840   5.2807   92.858   5.0064   95.735   2.7580 -2.877174 5.715829 
1 1 1    8   16   14 o   67.225   3.8737   46.053   4.7839   44.364   8.6063   46.808   5.7549   66.208   6.4995   68.243   4.2164 -2.035751 7.747395 
1 1 1    8   16   16 o   25.102   6.4970   5.4785   4.3123   0.1572   8.0844   7.5947   5.0981   23.015   9.8518   27.188   8.4726 -4.172646 12.99397 
1 1 1    8   16   18 o   41.408   5.2659   13.845   2.6917   23.858   8.8869   12.833   2.8243   47.109   9.7610   35.707   3.9549 11.40234 10.53175 
1 1 1    8   16   20 o   73.023   3.6306   57.582   2.8935   50.197   9.7482   58.296   3.0300   69.788   6.9842   76.257   1.9867 -6.469315 7.261248 
1 1 1    8   16   22 o   78.873   4.0578   62.884   5.8481   65.161   10.800   61.939   6.9564   79.544   6.7884   78.202   4.4477 1.341774 8.115679 
1 1 1    8   16   24 o   33.080   7.7833   12.295   6.1408   6.5898   10.992   14.883   7.4039   29.808   12.002   36.352   9.9128 -6.544132 15.56655 
1 1 1    8   16   26 o   20.579   6.7346  -5.3706   5.9053  -2.9461   10.877  -6.3840   7.0321   23.991   10.796   17.167   8.0532 6.823940 13.46912 
1 1 1    8   16   28 o   62.103   5.1258   40.646   6.2875   32.878   8.6754   49.241   9.1254   55.600   7.8017   68.606   6.6506 -13.00579 10.25167 
1 1 1    8   16   30 f   55.648   5.4605   33.937   6.0447   35.084   8.2451   32.604   8.8880   56.955   7.2382   54.341   8.1779 2.613800 10.92109 
1 1 1    8   16   32 o   21.372   5.7407   4.3138   3.3177   5.9181   3.6330  -3.7456   8.1426   23.205   7.1364   19.539   8.9941 3.665783 11.48139 
1 1 1    8   16   34 o   18.618   5.8770   0.4332   3.2488   0.1722   3.5173   1.9498   8.4780   14.826   6.4251   22.409   9.8424 -7.582915 11.75391 
1 1 1    8   16   36 o   17.840   5.6510   2.1667   2.9945   2.0208   3.1828   3.2906   8.8358   15.448   6.3712   20.233   9.3351 -4.785184 11.30207 
1 1 1    8   17    1 o  210.643   2.7476  442.491   11.129  454.211   18.598  435.954   13.890  212.720   4.3716  208.566   3.3298 4.153702 5.495274 
1 1 1    8   17    3 o  190.676   3.0616  364.996   11.670  366.352   16.267  363.559   16.750  191.053   4.2572  190.299   4.4010 0.7536469 6.123143 
1 1 1    8   17    5 o  133.474   3.0225  178.962   8.0471  180.854   11.021  176.801   11.778  134.250   4.1045  132.699   4.4378 1.551102 6.044929 
1 1 1    8   17    7 o   37.905   6.2788   12.688   5.1818   4.2866   6.5769   26.440   8.4145   24.744   9.4770   51.065   8.2390 -26.32068 12.55768 
1 1 1    8   17    9 o  108.466   3.3470  117.427   7.1579  113.155   9.2954  123.650   11.220  106.107   4.3802  110.825   5.0620 -4.717812 6.693985 
1 1 1    8   17   11 o  120.293   2.5467  145.498   5.1723  144.798   10.718  145.711   5.9055  119.981   4.4664  120.605   2.4483 -0.6239700 5.093412 
1 1 1    8   17   13 o   51.160   4.5864   29.250   3.3619   23.423   7.7391   30.606   3.7324   47.109   8.5272   55.211   3.3802 -8.101730 9.172724 
1 1 1    8   17   15 o   18.695   5.9199  -2.4641   4.1295  -0.6447   7.7096  -3.1961   4.8902   21.943   9.5108   15.447   7.0515 6.495604 11.83973 
1 1 1    8   17   17 o   78.406   3.2194   59.259   3.3630   65.973   9.6547   58.332   3.5877   80.537   5.9940   76.275   2.3518 4.262398 6.438829 
1 1 1    8   17   19 o   53.315   5.4567   34.823   3.2799   24.202   9.5732   36.235   3.4912   46.611   10.519   60.019   2.9084 -13.40805 10.91333 
1 1 1    8   17   21 o   26.893   6.1961   7.5337   2.9725   2.9105   9.4638   8.0397   3.1310   26.258   10.918   27.529   5.8614 -1.271336 12.39225 
1 1 1    8   17   25 o   83.144   4.6231   72.346   7.3053   70.327   12.305   73.445   9.0784   81.720   7.5286   84.567   5.3676 -2.846291 9.246112 
1 1 1    8   17   27 o   30.873   7.9951   6.4998   6.4003   18.345   11.468   1.1409   7.7135   39.242   12.767   22.505   9.6279 16.73709 15.99023 
1 1 1    8   17   29 o   39.623   7.5527   20.801   6.6813   9.7384   11.095   27.095   8.3687   30.682   12.167   48.563   8.9521 -17.88134 15.10541 
1 1 1    8   17   31 o   28.384   7.1692   8.6308   5.4727   12.806   7.3779   3.5235   8.1602   32.687   10.194   24.080   10.084 8.606510 14.33846 
1 1 1    8   17   33 o   21.798   6.4055   2.4738   3.4447   1.6072   3.7372   7.3684   8.8816   16.835   6.9168   26.762   10.783 -9.927465 12.81104 
1 1 1    8   17   35 o   23.511   6.1911   7.4100   3.2606   7.1642   3.5011   9.0165   8.9507   23.430   6.9661   23.592   10.237 -0.1615238 12.38225 
1 1 1    8   18    0 o   51.317   5.7983   27.425   5.8202   27.425   5.8202   27.425   5.8202   51.317   5.7983   51.317   5.7983 0.000000 0.000000 
1 1 1    8   18    2 o  192.639   2.2848  371.685   8.7950  378.762   12.757  365.275   12.142  194.378   3.2814  190.900   3.1802 3.477783 4.569642 
1 1 1    8   18    4 o   22.644   6.0102   3.8881   3.6868   4.4574   5.3684   3.3799   5.0721   23.465   8.6633   21.823   8.3329 1.641834 12.02040 
1 1 1    8   18    6 o   41.125   5.3973   18.008   4.2207   15.217   6.5726   19.967   5.5061   37.826   8.8384   44.424   6.1972 -6.597912 10.79453 
1 1 1    8   18    8 o   76.511   3.3308   58.667   4.9281   59.871   8.1120   57.963   6.2043   77.070   5.2627   75.951   4.0844 1.118713 6.661694 
1 1 1    8   18   10 o  108.842   2.6397  124.204   5.1093  107.430   9.4227  131.189   6.0808  103.284   4.5616  114.401   2.6577 -11.11671 5.279314 
1 1 1    8   18   12 o   93.038   2.8600   88.263   4.4766   85.050   9.2407   89.248   5.1172   91.746   5.0360   94.329   2.7124 -2.582672 5.720003 
1 1 1    8   18   14 o   76.252   3.1747   53.494   3.5602   66.529   9.3152   51.265   3.8527   81.012   5.7492   71.492   2.6945 9.520645 6.349319 
1 1 1    8   18   16 o   86.181   3.2222   79.595   3.7628   69.117   9.9352   81.350   4.0657   82.298   6.0361   90.065   2.2571 -7.767677 6.444334 
1 1 1    8   18   18 o   26.603   6.6329   6.1829   4.9611  -2.0941   8.1991   10.964   6.2313   21.409   9.5119   31.796   9.2468 -10.38742 13.26574 
1 1 1    8   18   20 f   30.897   5.9450   12.206   3.4573   0.3070   9.8990   13.859   3.6897   24.910   10.787   36.884   5.0017 -11.97383 11.88990 
1 1 1    8   18   22 o   59.920   3.3564   0.0000   0.0000  ?   ?    36.266   4.0223  ?   ?    59.920   3.3564      ?      ? 
1 1 1    8   18   24 o   47.442   6.2227   20.883   3.5395   29.950   11.632   19.957   3.7157   50.591   11.717   44.292   4.1945 6.298878 12.44533 
1 1 1    8   18   26 o   26.903   6.7858   4.0395   6.1662 -15.7070   10.499   14.437   7.6185   18.398   8.9516   35.409   10.201 -17.01077 13.57169 
1 1 1    8   18   28 o   24.398   7.5319  -0.4795   6.5124   8.5561   11.762  -4.4741   7.8205   30.024   12.292   18.771   8.7070 11.25311 15.06375 
1 1 1    8   18   30 o   23.626   7.1537   2.3214   6.1054  -1.7767   9.8541   4.8748   7.7782   22.477   10.187   24.775   10.046 -2.297491 14.30733 
1 1 1    8   18   32 o   21.113   6.7330  -0.6932   6.0146  -3.7240   9.5887   1.2729   7.7228   20.724   9.6237   21.502   9.4191 -0.7778034 13.46606 
1 1 1    8   18   34 f   19.084   5.8507   3.2858   3.3209   3.1761   3.6049   3.9008   8.5355   17.410   6.9253   20.758   9.4319 -3.348269 11.70134 
1 1 1    8   19    1 o   97.782   2.6327   95.369   5.1314  106.060   7.6030   86.426   6.9541  102.784   3.6985   92.780   3.7476 10.00478 5.265325 
1 1 1    8   19    3 o   41.225   5.2009   17.855   4.1057   12.460   5.7524   23.458   5.8619   34.275   8.4371   48.176   6.0838 -13.90076 10.40179 
1 1 1    8   19    5 o  123.020   2.7247  150.123   6.4449  158.998   10.847  145.279   8.0127  125.721   4.3138  120.319   3.3298 5.402176 5.449480 
1 1 1    8   19    7 o  141.856   2.6444  204.076   7.3148  194.014   11.565  210.785   9.4436  138.825   4.1653  144.888   3.2589 -6.062653 5.288743 
1 1 1    8   19    9 o   83.376   3.2672   69.065   5.2852   74.408   8.7287   65.972   6.6410   85.807   5.0862   80.945   4.1021 4.862129 6.534328 
1 1 1    8   19   11 o   55.665   4.9631   35.401   4.7723   22.007   7.7115   43.715   6.0755   45.497   8.7885   65.833   4.6143 -20.33650 9.926174 
1 1 1    8   19   13 o   45.446   4.5203   18.723   3.4628   25.711   7.6941   16.948   3.8777   49.958   7.7006   40.935   4.7364 9.023033 9.040607 
1 1 1    8   19   15 o   50.202   4.4045   21.386   3.3886   33.577   8.7880   19.257   3.6726   56.786   7.7377   43.617   4.2101 13.16930 8.808923 
1 1 1    8   19   17 o   32.387   6.0304   10.994   2.9755   10.053   8.6592   11.120   3.1684   31.672   11.071   33.102   4.7858 -1.430180 12.06073 
1 1 1    8   19   19 o   46.242   4.1612   0.0000   0.0000  ?   ?    21.701   3.8484  ?   ?    46.242   4.1612      ?      ? 
1 1 1    8   19   21 o   46.279   6.7222   30.113   4.2938   13.668   11.664   32.691   4.6181   35.784   12.814   56.773   4.0671 -20.98848 13.44432 
1 1 1    8   19   23 o   66.420   4.8496   46.333   4.2989   45.759   11.822   46.420   4.6148   65.087   9.0817   67.752   3.4056 -2.664474 9.699274 
1 1 1    8   19   25 o   29.265   7.3581   6.4491   3.6293   14.608   11.529   5.5517   3.8237   35.598   12.741   22.931   7.3646 12.66693 14.71618 
1 1 1    8   19   27 o   19.734   6.2728   0.1801   3.6077   0.5654   10.075   0.1234   3.8640   23.833   10.572   15.635   6.7543 8.198222 12.54553 
1 1 1    8   19   29 o   33.510   8.2590   14.035   6.7641   12.699   10.889   14.874   8.6314   32.488   12.266   34.532   11.062 -2.044140 16.51790 
1 1 1    8   19   31 o   36.424   8.0671   18.083   6.5202   17.264   10.245   18.640   8.4529   35.180   12.066   37.668   10.711 -2.487541 16.13429 
1 1 1    8   19   33 o   20.553   6.5949   3.5609   5.9328   1.3524   8.3770   5.7833   8.4034   19.364   8.9934   21.741   9.6482 -2.376783 13.18974 
1 1 1    8   20    0 o   88.380   4.1443   78.896   7.2910   78.896   7.2910   78.896   7.2910   88.380   4.1443   88.380   4.1443 0.000000 0.000000 
1 1 1    8   20    2 o   89.964   2.8352   81.377   5.0982   84.139   7.3705   78.843   7.0593   91.423   4.0310   88.505   3.9881 2.918114 5.670421 
1 1 1    8   20    4 o   29.719   6.0072   9.1638   3.9393   5.3128   5.5993   12.938   5.5430   24.603   8.8716   34.835   8.1018 -10.23287 12.01439 
1 1 1    8   20    6 o   24.099   6.3116   3.7628   4.2084   8.1658   6.4071   0.4218   5.5811   28.682   9.5427   19.516   8.2634 9.166271 12.62324 
1 1 1    8   20    8 o   77.742   3.5381   61.014   5.4406   61.549   8.3494   60.620   7.1725   77.978   5.3537   77.506   4.6271 0.4724121 7.076142 
1 1 1    8   20   10 o  123.155   3.4414  153.454   8.4575  139.974   11.801  167.690   12.127  117.549   5.0196  128.761   4.7092 -11.21157 6.882765 
1 1 1    8   20   12 o   66.536   3.7632   44.589   4.5286   46.295   8.5153   43.916   5.3475   67.158   6.3397   65.914   4.0564 1.244354 7.526404 
1 1 1    8   20   14 o   44.312   4.8324   18.829   3.3749   23.624   7.7189   17.696   3.7526   46.836   8.5584   41.788   4.4900 5.047764 9.664719 
1 1 1    8   20   16 o   66.967   3.1005   0.0000   0.0000  ?   ?    45.161   4.1527  ?   ?    66.967   3.1005      ?      ? 
1 1 1    8   20   18 o   73.814   2.9530   0.0000   0.0000  ?   ?    54.918   4.3594  ?   ?    73.814   2.9530      ?      ? 
1 1 1    8   20   20 o   68.440   4.6580   51.602   4.3757   44.317   11.245   52.902   4.7501   64.482   8.7192   72.397   3.2806 -7.915146 9.315970 
1 1 1    8   20   22 o   33.529   6.3257   14.668   4.0399   2.3151   10.845   16.658   4.3532   26.795   11.438   40.264   5.4059 -13.46893 12.65142 
1 1 1    8   20   24 o   24.124   6.9387   3.6265   5.4333  -4.8820   10.335   6.8764   6.3872   22.045   10.141   26.202   9.4726 -4.156912 13.87734 
1 1 1    8   20   26 o   43.299   6.8552   15.733   4.6933   37.443   11.756   11.616   5.1190   54.901   11.094   31.697   8.0555 23.20392 13.71048 
1 1 1    8   20   28 o   25.970   7.0050   3.9105   3.6584   15.114   10.240   2.2711   3.9170   33.975   12.022   17.966   7.1933 16.00983 14.01004 
1 1 1    8   20   30 o   25.654   7.5195   6.8427   6.4049   2.8783   10.936   8.9127   7.9020   24.323   10.889   26.985   10.373 -2.662418 15.03905 
1 1 1    8   20   32 o   14.356   5.0412 -11.8500   5.6750  -9.2353   7.9860 -14.5173   8.0658   14.983   7.3849   13.729   6.8644 1.254359 10.08247 
1 1 1    8   21    1 o   78.445   3.1837   62.051   4.9613   72.146   7.1746   52.801   6.8681   84.595   4.2406   72.296   4.7500 12.29937 6.367462 
1 1 1    8   21    3 o   16.969   5.4226  -3.1172   3.9862  -5.4973   5.7510  -0.9164   5.5301   15.657   7.3336   18.281   7.9897 -2.624211 10.84512 
1 1 1    8   21    5 o   55.098   5.4539   30.879   5.9227   29.012   7.6566   33.661   9.3454   53.156   7.2020   57.039   8.1921 -3.883072 10.90776 
1 1 1    8   21    7 o  115.945   3.3702  135.897   7.7651  133.423   10.368  139.057   11.718  114.825   4.5148  117.066   5.0049 -2.241219 6.740413 
1 1 1    8   21    9 o   75.408   6.8701   0.0000   0.0000  ?   ?    58.731   10.361  ?   ?    75.408   6.8701      ?      ? 
1 1 1    8   21   11 o  113.009   2.8996  136.559   5.7155  113.435   10.721  145.742   6.7556  105.609   5.0756  120.410   2.8053 -14.80164 5.799243 
1 1 1    8   21   13 o   59.797   4.0195   0.0000   0.0000  ?   ?    36.156   4.8070  ?   ?    59.797   4.0195      ?      ? 
1 1 1    8   21   15 o   18.803   7.2356   0.0000   0.0000  ?   ?    2.6152   3.8473  ?   ?    18.803   7.2356      ?      ? 
1 1 1    8   21   17 o   46.140   5.9810   20.725   3.8054   26.464   10.397   19.837   4.0891   48.151   11.028   44.130   4.6331 4.020844 11.96195 
1 1 1    8   21   19 o   49.986   6.3415   30.884   4.1089   22.445   10.855   32.295   4.4392   43.570   12.057   56.402   3.9354 -12.83172 12.68294 
1 1 1    8   21   21 o   31.936   6.7453   11.921   4.0535   6.7795   10.508   12.820   4.3936   29.339   11.767   34.533   6.5974 -5.193712 13.49063 
1 1 1    8   21   23 o   55.922   5.1754   26.366   4.3072   45.725   11.739   23.355   4.6301   64.240   9.1372   47.604   4.8631 16.63530 10.35070 
1 1 1    8   21   25 o   21.776   6.7750   0.5060   4.6465   4.2585   10.348  -0.4417   5.2002   26.162   11.171   17.389   7.6695 8.772900 13.54999 
1 1 1    8   21   27 o   39.103   7.4836   21.364   6.4211   13.046   10.219   26.791   8.2543   31.302   11.864   46.903   9.1248 -15.60158 14.96710 
1 1 1    8   21   29 o   44.935   6.2009   30.060   6.9877   0.7837   10.655   52.155   9.2563   22.491   10.326   67.379   6.8688 -44.88834 12.40172 
1 1 1    8   21   31 o   30.497   7.9583   18.315   6.5095   15.551   9.2577   21.018   9.1548   27.999   11.110   32.994   11.397 -4.995502 15.91660 
1 1 1    8   22    0 o   38.512   15.680   21.914   11.805   21.914   11.805   21.914   11.805   38.512   15.680   38.512   15.680 0.000000 0.000000 
1 1 1    8   22    2 o  103.222   4.2619  108.829   7.3924  110.029   15.414  108.471   8.4244  102.893   7.4905  103.551   4.0677 -0.6581955 8.523737 
1 1 1    8   22    4 o   80.299   4.3873   0.0000   0.0000  ?   ?    65.360   7.0458  ?   ?    80.299   4.3873      ?      ? 
1 1 1    8   22    6 o   56.677   5.8643   0.0000   0.0000  ?   ?    32.869   6.6474  ?   ?    56.677   5.8643      ?      ? 
1 1 1    8   22    8 o   65.901   7.8347   0.0000   0.0000  ?   ?    45.152   10.326  ?   ?    65.901   7.8347      ?      ? 
1 1 1    8   22   10 o   27.405   5.9561   8.0164   4.2707  -2.3317   7.5788   12.831   5.1697   20.356   9.0906   34.454   7.6980 -14.09883 11.91213 
1 1 1    8   22   12 o   56.767   4.3756   32.111   4.4062   35.987   8.6848   30.767   5.1131   58.587   7.4119   54.946   4.6528 3.640999 8.751274 
1 1 1    8   22   14 o   45.435   5.5967   20.384   4.2290   25.683   8.9852   18.876   4.7931   48.014   9.6964   42.855   5.5922 5.158905 11.19338 
1 1 1    8   22   16 o   25.148   6.7221   4.5361   3.8222   8.2878   8.7300   3.6464   4.2513   29.595   11.023   20.700   7.6961 8.895559 13.44418 
1 1 1    8   22   18 o   41.835   6.3501   14.342   4.0682   29.402   10.466   11.661   4.4155   50.830   10.638   32.840   6.9375 17.99015 12.70024 
1 1 1    8   22   20 f   29.815   7.1996   7.2223   4.0546   15.453   10.166   5.6656   4.4215   36.189   12.021   23.441   7.9273 12.74857 14.39915 
1 1 1    8   22   22 o   57.257   5.6874   36.048   5.2987   36.958   10.916   35.768   6.0606   55.929   10.131   58.585   5.1725 -2.655598 11.37485 
1 1 1    8   22   24 o   25.075   7.0113   4.6839   4.2679   8.7294   9.8171   3.7411   4.7392   29.256   11.494   20.893   8.0326 8.362766 14.02263 
1 1 1    8   22   26 o   37.927   6.8955   15.616   4.0826   22.665   10.879   14.460   4.4045   39.438   12.394   36.417   6.0473 3.020378 13.79095 
1 1 1    8   22   28 o   28.180   5.9545   11.614   3.9602   1.3212   9.4568   13.803   4.3610   21.882   9.9388   34.477   6.5609 -12.59468 11.90903 
1 1 1    8   22   30 o   24.467   5.6763   9.1399   3.6514   0.0923   8.6635   11.094   4.0265   19.244   9.0113   29.691   6.9051 -10.44702 11.35268 
1 1 1    8   23    1 o   20.100   6.0467   0.0509   4.3483   2.5718   6.2005  -2.3886   6.0997   22.148   8.9744   18.052   8.1063 4.095533 12.09346 
1 1 1    8   23    3 o   16.780   5.5185  -8.0816   4.8478 -16.9693   7.2355  -0.8418   6.5304   13.746   6.8288   19.814   8.6707 -6.067931 11.03692 
1 1 1    8   23    5 f   51.566   5.1950   27.353   5.2652   29.358   8.3630   26.036   6.7769   52.958   7.8958   50.173   6.7535 2.784859 10.39009 
1 1 1    8   23    7 o   29.500   9.8673   0.0000   0.0000  ?   ?    9.1447   6.8504  ?   ?    29.500   9.8673      ?      ? 
1 1 1    8   23    9 o   23.051   6.5950   2.8302   4.4548   5.1009   7.8259   1.7417   5.4183   25.978   10.245   20.125   8.3081 5.853731 13.18998 
1 1 1    8   23   11 o   24.390   6.3855   5.4120   4.1715   0.6711   7.8052   7.3077   4.9356   22.488   9.6550   26.291   8.3595 -3.802782 12.77103 
1 1 1    8   23   13 o   27.221   7.1879   5.5537   5.2922   11.003   8.5312   2.1449   6.7474   32.148   11.011   22.295   9.2417 9.852968 14.37574 
1 1 1    8   23   15 o   20.937   6.3775   1.1124   4.3337  -2.8414   9.2299   2.2306   4.9083   22.031   9.9281   19.843   8.0077 2.187115 12.75500 
1 1 1    8   23   17 o   82.823   3.7404   67.809   4.8582   75.384   11.368   66.116   5.3737   84.810   6.7018   80.836   3.3238 3.974449 7.480793 
1 1 1    8   23   19 o   44.995   6.7208   23.524   5.0794   21.579   10.603   24.104   5.7865   41.982   12.015   48.008   6.0266 -6.026188 13.44167 
1 1 1    8   23   21 o   33.448   6.4260   14.522   4.0950   7.5957   10.186   15.857   4.4724   28.222   11.478   38.674   5.7821 -10.45235 12.85191 
1 1 1    8   23   23 o   30.162   7.2552   8.4053   4.1960   15.965   10.212   6.8696   4.6024   35.437   12.047   24.888   8.0879 10.54828 14.51047 
1 1 1    8   23   25 o   47.077   6.0819   22.104   4.3708   32.011   10.657   20.100   4.7924   50.564   10.851   43.589   5.4972 6.974987 12.16377 
1 1 1    8   23   27 o   24.496   6.9522   4.8202   3.7662   13.688   10.287   3.4475   4.0472   30.043   11.775   18.949   7.3943 11.09405 13.90445 
1 1 1    8   23   29 o   24.118   6.4623   6.8946   3.6096   9.2364   8.6444   6.4001   3.9724   25.576   10.516   22.659   7.5140 2.916456 12.92455 
1 1 1    8   24    0 o   11.124   7.8793  -6.6322   6.6801  -6.6322   6.6801  -6.6322   6.6801   11.124   7.8793   11.124   7.8793 0.000000 0.000000 
1 1 1    8   24    2 o   74.155   4.1319   56.343   6.0867   59.727   9.2566   53.765   8.0789   76.008   6.0892   72.303   5.5868 3.705475 8.263859 
1 1 1    8   24    4 o   54.780   5.2314   31.666   5.6363   30.405   8.6842   32.583   7.4087   53.574   8.1048   55.985   6.6167 -2.410931 10.46275 
1 1 1    8   24    6 o   86.395   3.9998   77.733   6.6294   72.917   10.846   80.605   8.3762   83.870   6.4661   88.921   4.7099 -5.051018 7.999593 
1 1 1    8   24    8 o   73.424   3.9364   55.764   5.4086   54.050   9.4007   56.612   6.6126   72.228   6.5077   74.620   4.4309 -2.392014 7.872883 
1 1 1    8   24   10 o   30.147   6.6347   10.398   4.5892   4.7800   8.3023   12.870   5.5069   26.114   10.466   34.179   8.1577 -8.064564 13.26946 
1 1 1    8   24   12 o   45.590   6.0697   22.884   4.8370   21.920   9.1351   23.260   5.7019   43.763   10.546   47.417   6.0124 -3.654671 12.13940 
1 1 1    8   24   14 o   21.553   6.6915  -1.4081   5.1694   3.2158   9.3151  -3.4659   6.2141   25.753   10.778   17.354   7.9331 8.398846 13.38292 
1 1 1    8   24   16 o   90.158   3.7517   81.031   6.3371   92.954   11.427   75.736   7.6154   94.317   6.0580   86.000   4.4275 8.316650 7.503482 
1 1 1    8   24   18 o   24.799   6.8964   2.2236   3.9873   13.321   9.8727   0.0606   4.3586   33.115   11.796   16.483   7.1478 16.63180 13.79279 
1 1 1    8   24   20 o   67.981   4.3156   42.206   4.6181   61.286   11.339   38.412   5.0565   74.838   7.5755   61.124   4.1362 13.71397 8.631137 
1 1 1    8   24   22 o   45.122   6.3279   18.618   4.3999   37.353   11.057   15.093   4.7960   53.817   10.651   36.426   6.8351 17.39086 12.65586 
1 1 1    8   24   24 o   53.615   5.4162   27.469   4.5374   43.874   11.323   24.331   4.9524   59.560   9.5056   47.669   5.1945 11.89056 10.83233 
1 1 1    8   24   26 o   28.751   6.6840   11.755   4.0622   11.559   9.8555   11.795   4.4585   26.887   11.159   30.616   7.3611 -3.729187 13.36794 
1 1 1    8   25    1 o   71.700   6.7297   53.519   9.6504   53.519   9.6504  ?   ?    71.700   6.7297  ?   ?       ?      ? 
1 1 1    8   25    3 o   36.545   7.5720   15.009   5.8459   16.825   8.9372   13.650   7.7286   38.280   11.055   34.810   10.350 3.470383 15.14397 
1 1 1    8   25    5 o   61.452   5.8629   40.361   7.1948   41.491   10.010   39.154   10.348   62.471   8.0119   60.432   8.5619 2.038975 11.72587 
1 1 1    8   25    7 o   96.516   3.8500   96.738   7.3060   89.991   11.170  101.781   9.6584   93.265   5.9883   99.766   4.8405 -6.500923 7.700026 
1 1 1    8   25    9 o   23.181   6.5964   0.7663   4.9069   8.4938   7.9751  -3.9411   6.2246   29.228   10.583   17.134   7.8773 12.09358 13.19288 
1 1 1    8   25   11 o   24.028   6.5920   4.5634   4.7064  -1.3501   8.4456   7.2270   5.6681   21.740   9.6571   26.316   8.9755 -4.576063 13.18408 
1 1 1    8   25   13 o   37.139   6.5255   15.015   4.4717   17.678   8.4248   13.970   5.2763   38.754   10.577   35.523   7.6455 3.230686 13.05093 
1 1 1    8   25   15 o   72.726   4.5359   59.672   5.5901   49.176   10.772   63.541   6.5395   66.800   8.0631   78.653   4.1572 -11.85284 9.071702 
1 1 1    8   25   17 o   31.092   7.7577   10.705   5.9629   15.952   9.6005   7.4103   7.6083   35.404   11.681   26.781   10.212 8.622564 15.51543 
1 1 1    8   25   19 o   27.123   7.1040   6.7745   4.0466   10.906   10.211   6.0047   4.4075   30.750   11.799   23.497   7.9147 7.253258 14.20794 
1 1 1    8   25   21 o   39.288   6.4833   21.278   4.5309   12.145   10.060   23.602   5.0748   31.339   11.802   47.238   5.3715 -15.89844 12.96654 
1 1 1    8   25   23 o   29.652   6.3051   12.720   4.2258   5.3346   9.4835   14.550   4.7203   24.167   10.513   35.138   6.9645 -10.97111 12.61023 
1 1 1    8   25   25 o   19.969   6.4378   1.5005   4.0365   12.351   10.403  -0.4227   4.3797   25.250   10.997   14.688   6.6959 10.56177 12.87556 
1 1 1    8   26    0 o   26.495   13.513   11.333   8.9219   11.333   8.9219   11.333   8.9219   26.495   13.513   26.495   13.513 0.000000 0.000000 
1 1 1    8   26    2 o   80.826   4.2794   65.490   6.7806   79.495   11.008   56.929   8.6071   87.441   6.2946   74.211   5.7991 13.23013 8.558706 
1 1 1    8   26    4 f   63.871   4.9502   43.867   6.1579   36.320   9.2317   49.917   8.2655   58.375   7.9072   69.368   5.9578 -10.99233 9.900420 
1 1 1    8   26    6 o   51.634   6.0502   30.066   5.8971   24.128   8.8804   34.750   7.8870   45.855   9.9620   57.413   6.8687 -11.55812 12.10040 
1 1 1    8   26    8 o   22.035   6.6004   1.1034   4.9432   4.2511   7.9923  -0.8467   6.2908   25.002   10.167   19.068   8.4193 5.934467 13.20080 
1 1 1    8   26   10 o   26.894   6.8733   5.0383   4.7572   13.689   8.3999   0.9537   5.7721   34.149   10.910   19.638   8.3627 14.51092 13.74667 
1 1 1    8   26   12 o   30.073   7.1502   8.3370   5.3201   18.166   8.8487   2.7725   6.6578   38.179   10.992   21.967   9.1475 16.21266 14.30035 
1 1 1    8   26   14 o   78.615   4.0380   64.153   5.5906   67.874   10.953   62.843   6.5011   79.133   6.9209   78.098   4.1622 1.035545 8.076025 
1 1 1    8   26   16 f   36.655   6.3355   18.390   4.5652   7.5430   9.6879   21.486   5.1759   28.174   11.300   45.136   5.7337 -16.96157 12.67098 
1 1 1    8   26   18 o   18.169   6.0088  -2.6047   4.2744  -0.6228   9.5707  -3.0985   4.7774   21.828   9.9364   14.511   6.7594 7.316884 12.01756 
1 1 1    8   26   20 o   40.019   7.6861   21.358   6.2332   28.213   10.057   17.082   7.9427   44.833   11.230   35.204   10.497 9.628696 15.37223 
1 1 1    8   26   22 o   24.939   6.0368   8.7788   4.3802  -5.2119   10.051   12.059   4.8666   19.082   9.1553   30.796   7.8710 -11.71360 12.07358 
1 1 1    8   26   24 o   19.770   6.3602  -1.1303   4.1379   9.6114   9.8842  -3.4129   4.5564   26.030   11.008   13.510   6.3745 12.52010 12.72031 
1 1 1    8   27    1 o   25.137   7.4458   3.3222   6.3428   5.0223   8.7397   1.4302   9.2197   26.171   10.636   24.104   10.423 2.066875 14.89166 
1 1 1    8   27    3 o   72.779   4.7061   57.145   6.6899   45.377   9.7011   67.816   9.2378   64.969   7.4659   80.588   5.7315 -15.61890 9.412187 
1 1 1    8   27    5 o   45.368   6.5639   25.747   5.9690   11.666   8.9198   37.167   8.0326   31.766   11.223   58.970   6.8107 -27.20442 13.12772 
1 1 1    8   27    7 o   31.514   8.6027   8.8549   7.1372   4.7425   8.4263   19.296   13.427   25.154   10.369   37.875   13.730 -12.72095 17.20549 
1 1 1    8   27    9 o   32.580   7.5689   12.968   5.8395   9.5712   8.3528   16.216   8.1670   29.072   10.792   36.088   10.616 -7.015429 15.13779 
1 1 1    8   27   11 o   43.424   6.4252   21.548   5.2332   22.293   9.0108   21.168   6.4284   42.713   10.588   44.136   7.2825 -1.422710 12.85046 
1 1 1    8   27   13 o   69.839   4.5254   54.445   5.5143   47.355   10.339   57.264   6.5191   65.266   7.9203   74.412   4.3804 -9.145966 9.050879 
1 1 1    8   27   15 o   63.374   4.8076   44.743   5.1084   44.563   10.452   44.799   5.8554   61.435   8.5063   65.313   4.4826 -3.878109 9.615119 
1 1 1    8   27   17 o   24.276   6.9381   3.8413   4.3677   11.466   9.6439   1.8736   4.8990   29.937   11.473   18.616   7.8050 11.32110 13.87616 
1 1 1    8   27   19 o   30.469   6.5859   13.442   4.5158   7.3306   9.7965   15.091   5.0887   25.519   10.882   35.418   7.4220 -9.899107 13.17182 
1 1 1    8   27   21 o   35.196   7.2494   0.0000   0.0000  ?   ?    15.972   4.9284  ?   ?    35.196   7.2494      ?      ? 
1 1 1    8   28    2 o   31.810   11.224   12.191   8.9186   12.191   8.9186  ?   ?    31.810   11.224  ?   ?       ?      ? 
1 1 1    8   28    4 o   27.025   8.1899   4.8621   7.3514   6.4096   8.4319  -0.0415   15.010   26.529   10.579   27.520   12.505 -0.9904976 16.37984 
1 1 1    8   28    6 o   24.654   7.0373   3.9576   5.3514   8.3483   8.4764   1.0478   6.9005   28.343   10.787   20.964   9.0410 7.379257 14.07465 
1 1 1    8   28    8 o   30.069   7.0541   8.4120   5.9375  -1.8591   8.2800   19.284   8.5189   20.628   9.3439   39.510   10.570 -18.88130 14.10826 
1 1 1    8   28   10 o   81.243   4.0679   71.231   6.1214   70.833   10.844   71.418   7.4160   79.923   6.7838   82.562   4.4912 -2.638550 8.135765 
1 1 1    8   28   12 o   39.487   7.0239   18.751   5.2285   21.429   9.4715   17.577   6.2706   40.340   11.295   38.634   8.3521 1.706398 14.04790 
1 1 1    8   28   14 o   70.184   4.8661   59.274   5.7056   46.568   10.868   64.108   6.7038   62.196   8.7368   78.172   4.2878 -15.97552 9.732263 
1 1 1    8   28   16 o   11.356   5.6265   0.0000   0.0000  ?   ?   -9.5060   4.7896  ?   ?    11.356   5.6265      ?      ? 
1 1 1    8   28   18 o   25.854   8.6104   0.0000   0.0000  ?   ?    9.9720   5.2163  ?   ?    25.854   8.6104      ?      ? 
1 1 1    8   29    1 o   17.513   5.9144  -8.8262   5.9838 -15.5871   8.5586  -2.3612   8.3693   15.220   7.5360   19.805   9.1174 -4.584749 11.82871 
1 1 1    8   29    3 o   30.191   7.9186   12.116   6.3989   13.059   8.6723   10.989   9.4805   31.146   11.060   29.235   11.336 1.911535 15.83719 
1 1 1    8   29    5 o   28.055   6.2655   8.9634   5.1503  -4.4516   8.4330   16.944   6.5042   18.915   8.8634   37.195   8.8581 -18.27918 12.53101 
1 1 1    8   29    7 o   20.876   6.5114   0.4244   5.2862  -4.1633   9.2331   2.6616   6.4476   20.354   9.4488   21.397   8.9618 -1.043209 13.02281 
1 1 1    8   29    9 o   34.521   7.0843   15.918   5.3108   11.479   9.0669   18.237   6.5524   30.096   11.229   38.946   8.6402 -8.849730 14.16866 
1 1 1    8   29   11 o   26.348   6.8448   6.2604   6.1757  -8.9754   9.4268   17.716   8.1740   17.644   8.5526   35.052   10.689 -17.40756 13.68966 
1 1 1    8   29   13 o   42.897   6.6207   25.347   5.2932   20.922   9.4047   27.399   6.4037   36.865   11.511   48.929   6.5438 -12.06419 13.24143 
1 1 1    8   29   15 o   20.250   6.3382   4.4822   4.8529   3.0370   9.3904   5.0088   5.6685   20.337   9.4748   20.164   8.4214 0.1733589 12.67641 
1 1 1    8   30    0 o   25.265   13.457   12.527   9.1160   12.527   9.1160   12.527   9.1160   25.265   13.457   25.265   13.457 0.000000 0.000000 
1 1 1    8   30    2 f   23.022   7.0183   3.0106   6.1958  -3.2646   8.6001   9.7824   8.9339   18.972   8.9009   27.073   10.854 -8.100332 14.03670 
1 1 1    8   30    4 o   16.614   5.6639  -7.7412   5.5358  -4.4614   8.4957 -10.1613   7.2977   18.356   8.6770   14.872   7.2823 3.484079 11.32789 
1 1 1    8   30    6 o   15.917   5.4490  -7.6506   5.1064  -5.9421   8.1518  -8.7539   6.5509   17.454   8.3428   14.381   7.0116 3.073004 10.89793 
1 1 1    8   30    8 o   20.256   6.3680   1.8871   5.0040   1.0297   8.6336   2.3208   6.1407   20.875   9.4853   19.636   8.4992 1.238924 12.73602 
1 1 1    8   30   10 o   18.177   6.0351  -0.7358   5.2206   2.6047   9.0845  -2.3830   6.3792   20.356   9.4200   15.998   7.5469 4.358072 12.07026 
1 1 1    8   30   12 o   21.049   6.5136   4.3273   5.1014   2.3251   9.2943   5.1905   6.1028   20.903   9.6166   21.196   8.7879 -0.2928524 13.02713 
1 1 1    8   31    1 o   20.089   6.6223   2.1670   6.6613   6.2877   9.0906  -2.6112   9.7890   21.819   9.8417   18.360   8.8636 3.459030 13.24467 
1 1 1    8   31    3 o   23.978   7.4934   10.004   7.1454   11.138   9.3143   8.3819   11.139   24.798   10.594   23.158   10.601 1.640018 14.98676 
1 1 1    8   31    5 o   20.370   6.4742   2.4319   5.9183  -5.2405   9.5581   7.2027   7.5370   17.845   8.6404   22.895   9.6438 -5.050190 12.94831 
1 1 1    8   31    7 f   17.641   5.9881  -6.5173   5.4113   2.4401   9.7820 -10.4670   6.4956   21.821   9.9662   13.462   6.6410 8.359440 11.97612 
1 1 1    9    0    1 o  136.145   1.9152  185.473   5.2126  185.473   5.2126  185.473   5.2126  136.145   1.9152  136.145   1.9152 0.000000 0.000000 
1 1 1    9    0    3 o  148.296   1.7155  220.014   5.0864  220.014   5.0864  220.014   5.0864  148.296   1.7155  148.296   1.7155 0.000000 0.000000 
1 1 1    9    0    5 o  762.147   5.6247  5811.80   85.727  5811.80   85.727  5811.80   85.727  762.147   5.6247  762.147   5.6247 0.000000 0.000000 
1 1 1    9    0    7 o  369.809   2.9249  1367.97   21.630  1367.97   21.630  1367.97   21.630  369.809   2.9249  369.809   2.9249 0.000000 0.000000 
1 1 1    9    0    9 o  535.002   4.0455  2863.47   43.282  2863.47   43.282  2863.47   43.282  535.002   4.0455  535.002   4.0455 0.000000 0.000000 
1 1 1    9    0   11 o  316.864   3.0576  1004.52   19.373  1004.52   19.373  1004.52   19.373  316.864   3.0576  316.864   3.0576 0.000000 0.000000 
1 1 1    9    0   13 o  145.619   2.1892  212.223   6.3726  212.223   6.3726  212.223   6.3726  145.619   2.1892  145.619   2.1892 0.000000 0.000000 
1 1 1    9    0   15 f   31.703   6.2106   11.112   3.5130   11.112   3.5130   11.112   3.5130   31.703   6.2106   31.703   6.2106 0.000000 0.000000 
1 1 1    9    0   17 o   74.507   3.3241   55.864   4.9322   55.864   4.9322   55.864   4.9322   74.507   3.3241   74.507   3.3241 0.000000 0.000000 
1 1 1    9    0   19 o  182.647   2.5320  333.898   9.2452  333.898   9.2452  333.898   9.2452  182.647   2.5320  182.647   2.5320 0.000000 0.000000 
1 1 1    9    0   21 o   54.036   4.1834   29.767   4.4677   29.767   4.4677   29.767   4.4677   54.036   4.1834   54.036   4.1834 0.000000 0.000000 
1 1 1    9    0   23 o   94.634   3.0079   89.919   5.6804   89.919   5.6804   89.919   5.6804   94.634   3.0079   94.634   3.0079 0.000000 0.000000 
1 1 1    9    0   27 o   42.240   7.5837   19.525   5.8270   19.525   5.8270   19.525   5.8270   42.240   7.5837   42.240   7.5837 0.000000 0.000000 
1 1 1    9    0   29 o   80.739   4.8462   66.422   7.7671   66.422   7.7671   66.422   7.7671   80.739   4.8462   80.739   4.8462 0.000000 0.000000 
1 1 1    9    0   31 o   61.668   6.1148   39.741   7.4065   39.741   7.4065   39.741   7.4065   61.668   6.1148   61.668   6.1148 0.000000 0.000000 
1 1 1    9    0   33 o   16.133   10.857  -2.3173   9.6644  -2.3173   9.6644  -2.3173   9.6644   16.133   10.857   16.133   10.857 0.000000 0.000000 
1 1 1    9    0   35 o   19.005   11.188   5.0334   7.0889   5.0334   7.0889   5.0334   7.0889   19.005   11.188   19.005   11.188 0.000000 0.000000 
1 1 1    9    0   37 o  123.780   6.1990  159.448   15.264  159.448   15.264  159.448   15.264  123.780   6.1990  123.780   6.1990 0.000000 0.000000 
1 1 1    9    0   39 o  106.535   6.5539  119.521   13.855  119.521   13.855  119.521   13.855  106.535   6.5539  106.535   6.5539 0.000000 0.000000 
1 1 1    9    0   41 o   19.280   11.928   7.8949   8.8677   7.8949   8.8677   7.8949   8.8677   19.280   11.928   19.280   11.928 0.000000 0.000000 
1 1 1    9    1    0 o  159.402   1.9964  254.221   6.3624  254.221   6.3624  254.221   6.3624  159.402   1.9964  159.402   1.9964 0.000000 0.000000 
1 1 1    9    1    2 o  332.797   2.0246  1103.72   13.302  1083.35   17.389  1132.45   20.652  329.115   2.6418  336.480   3.0688 -7.365234 4.049297 
1 1 1    9    1    4 o  253.065   1.6624  637.081   8.3008  660.901   12.941  620.430   10.820  257.060   2.5171  249.070   2.1721 7.990311 3.324732 
1 1 1    9    1    6 o  584.696   3.3529  3417.08   38.730  3399.07   50.882  3441.90   59.717  582.888   4.3646  586.503   5.0909 -3.614929 6.705767 
1 1 1    9    1    8 o  318.317   2.0052  1011.02   12.571  999.720   16.365  1027.30   19.635  316.157   2.5882  320.476   3.0634 -4.319672 4.010331 
1 1 1    9    1   10 o  218.457   2.0447  475.642   8.9073  456.014   12.054  499.251   13.220  213.512   2.8228  223.402   2.9589 -9.889603 4.089372 
1 1 1    9    1   12 o  160.614   1.3154  258.016   4.2255  258.371   5.9876  257.663   5.9639  160.725   1.8627  160.504   1.8579 0.2204132 2.630840 
1 1 1    9    1   14 o  151.621   1.6067  229.992   4.8713  234.946   6.8799  225.012   6.8982  153.259   2.2445  149.983   2.2997 3.276062 3.213465 
1 1 1    9    1   16 o  294.464   2.1116  867.515   12.435  873.029   17.590  862.005   17.583  295.400   2.9773  293.529   2.9951 1.871796 4.223103 
1 1 1    9    1   18 o  165.951   1.7243  275.432   5.7194  289.237   8.1691  262.159   8.0101  170.029   2.4023  161.872   2.4742 8.156754 3.448557 
1 1 1    9    1   20 f  168.510   1.7607  284.269   5.9326  289.842   8.3697  278.641   8.4104  170.172   2.4592  166.848   2.5204 3.324509 3.521346 
1 1 1    9    1   22 o  123.657   2.2434  153.193   5.5416  152.546   7.6448  153.911   8.0444  123.388   3.0979  123.927   3.2456 -0.5388565 4.486753 
1 1 1    9    1   24 o   66.987   3.4258   44.971   4.5775   48.286   6.7799   42.193   6.2054   69.240   4.8960   64.734   4.7930 4.505959 6.851516 
1 1 1    9    1   26 o  155.149   2.4933  241.462   7.7291  254.780   11.218  229.424   10.665  159.215   3.5228  151.083   3.5294 8.131882 4.986622 
1 1 1    9    1   28 f   28.059   7.0342   7.3201   4.7555   7.0371   5.8379   7.8782   8.1985   26.736   9.1090   29.382   10.721 -2.646490 14.06836 
1 1 1    9    1   30 o   85.474   3.2695   73.433   5.5474   61.950   7.4958   87.337   8.2487   78.107   4.7984   92.841   4.4423 -14.73450 6.539048 
1 1 1    9    1   32 o   95.216   3.9769   93.917   7.3115   90.096   11.862   96.259   9.2849   93.285   6.3581   97.147   4.7788 -3.861717 7.953771 
1 1 1    9    1   34 f   58.482   6.0395   37.593   6.4498   39.108   8.0035   34.787   10.893   61.306   6.5275   55.657   10.163 5.649094 12.07905 
1 1 1    9    1   36 o   41.271   7.5071   21.256   5.9888   22.519   7.1370   18.250   11.010   44.646   8.3032   37.896   12.509 6.749508 15.01419 
1 1 1    9    1   38 o   25.460   7.3955   4.5929   5.4278   2.9017   6.3346   9.2643   10.528   21.529   8.9412   29.391   11.783 -7.861942 14.79099 
1 1 1    9    1   40 f   27.157   7.7065   8.7717   7.0202   0.4270   10.287   16.045   9.6039   22.018   10.124   32.296   11.621 -10.27771 15.41304 
1 1 1    9    2    1 o  214.057   1.3970  458.121   5.9796  452.572   8.3515  463.958   8.5654  212.727   1.9630  215.387   1.9884 -2.659073 2.794073 
1 1 1    9    2    3 o  466.499   2.8959  2176.66   27.016  2144.83   37.878  2209.60   38.543  463.030   4.0902  469.969   4.1006 -6.938782 5.791770 
1 1 1    9    2    5 o  310.242   2.1916  958.072   12.791  949.189   15.594  976.341   22.362  308.066   2.5309  312.418   3.5788 -4.352051 4.383263 
1 1 1    9    2    7 o  127.653   1.3719  163.462   3.4837  168.357   4.7312  157.665   5.1487  129.747   1.8232  125.558   2.0503 4.189041 2.743726 
1 1 1    9    2    9 o  370.174   2.2297  1371.28   16.376  1375.07   21.837  1366.41   24.753  370.767   2.9449  369.582   3.3488 1.185425 4.459481 
1 1 1    9    2   11 o  128.715   1.2620  165.712   3.2484  165.072   4.6295  166.333   4.5593  128.471   1.8018  128.961   1.7677 -0.4901123 2.524099 
1 1 1    9    2   13 f  443.335   2.6470  1969.06   23.252  1952.42   35.301  1981.81   30.902  441.654   3.9964  445.017   3.4720 -3.363251 5.293968 
1 1 1    9    2   15 o  309.374   2.1655  957.018   13.395  981.658   19.229  933.790   18.670  313.240   3.0694  305.508   3.0555 7.731934 4.330955 
1 1 1    9    2   17 f   99.838   2.0297   99.628   4.0033   99.076   5.2593  100.390   6.1729   99.513   2.6425  100.163   3.0814 -0.6495209 4.059338 
1 1 1    9    2   19 o  258.924   2.3443  665.646   11.536  653.750   14.184  688.882   19.824  255.581   2.7749  262.267   3.7793 -6.685852 4.688638 
1 1 1    9    2   21 o  180.001   2.0999  327.024   7.2442  333.507   9.0826  315.689   12.010  182.516   2.4882  177.486   3.3833 5.029831 4.199752 
1 1 1    9    2   23 o  103.349   2.0325  107.222   4.1934  112.047   5.8491  102.120   6.0150  105.753   2.7655  100.945   2.9793 4.808296 4.065009 
1 1 1    9    2   25 o   57.880   3.7626   33.882   4.3501   32.413   6.2090   35.298   6.0965   56.628   5.4823   59.132   5.1550 -2.503555 7.525268 
1 1 1    9    2   27 o   47.687   4.5174   23.150   4.3080   23.266   6.0619   23.031   6.1236   47.814   6.3390   47.559   6.4379 0.2552528 9.034897 
1 1 1    9    2   29 o   83.541   3.8651   72.812   6.0647   66.342   10.291   76.255   7.5066   80.318   6.4065   86.764   4.3259 -6.445908 7.730208 
1 1 1    9    2   31 o   30.573   6.7403   10.195   4.6030   11.570   6.3635   8.6862   6.6662   32.324   9.3264   28.822   9.7338 3.502760 13.48064 
1 1 1    9    2   33 o   40.602   8.6307   18.246   6.7979   18.246   6.7979  ?   ?    40.602   8.6307  ?   ?       ?      ? 
1 1 1    9    2   35 o   90.759   4.4392   88.031   7.4437   91.243   9.0702   81.407   13.027   94.201   4.8142   87.316   7.4597 6.884895 8.878327 
1 1 1    9    2   37 o   39.016   7.3670   17.659   5.5117   15.824   6.5992   21.890   10.022   36.640   9.0477   41.392   11.629 -4.752060 14.73392 
1 1 1    9    2   39 o   51.310   5.9756   28.653   5.2679   26.931   6.1084   33.652   10.406   50.150   6.0901   52.470   10.283 -2.319912 11.95114 
1 1 1    9    3    0 o  259.566   2.5710  673.998   13.344  673.998   13.344  673.998   13.344  259.566   2.5710  259.566   2.5710 0.000000 0.000000 
1 1 1    9    3    2 o  226.783   1.4510  514.349   6.5809  515.463   9.3480  513.255   9.2660  227.027   2.0588  226.540   2.0451 0.4866638 2.901920 
1 1 1    9    3    4 o  300.274   2.8444  901.813   17.082  901.813   17.082  ?   ?   300.274   2.8444  ?   ?       ?      ? 
1 1 1    9    3    6 o  871.609   4.5336  7604.22   79.030  7600.02  111.773  7608.42  111.758  871.368   6.4136  871.850   6.4093 -0.4818115 9.067150 
1 1 1    9    3    8 o  576.889   3.3085  3322.69   37.704  3283.36   49.445  3377.33   58.279  572.847   4.3157  580.930   5.0160 -8.082886 6.617100 
1 1 1    9    3   10 o  187.234   1.4272  349.257   5.2729  358.841   8.2024  342.507   6.8839  189.412   2.1652  185.056   1.8599 4.356216 2.854391 
1 1 1    9    3   12 o   85.573   1.4417   73.216   2.4660   69.720   3.4520   76.858   3.5240   83.488   2.0673   87.658   2.0101 -4.169983 2.883453 
1 1 1    9    3   14 o  426.804   2.7739  1822.92   23.677  1838.74   33.668  1807.43   33.305  428.636   3.9273  424.971   3.9185 3.665009 5.547830 
1 1 1    9    3   16 o  456.232   2.9295  2083.25   26.729  2108.84   38.075  2058.40   37.531  458.993   4.1477  453.472   4.1382 5.521576 5.859010 
1 1 1    9    3   18 o  154.358   1.9843  237.722   5.7274  236.442   6.9499  240.432   10.111  153.731   2.2604  154.985   3.2620 -1.253296 3.968660 
1 1 1    9    3   20 o  216.946   1.8731  471.582   8.1194  482.240   11.317  460.277   11.656  219.480   2.5781  214.411   2.7181 5.069260 3.746285 
1 1 1    9    3   22 o  290.647   2.6367  847.411   15.315  854.446   21.297  839.878   22.040  291.914   3.6479  289.379   3.8082 2.534302 5.273475 
1 1 1    9    3   24 o  135.562   2.1663  180.845   5.5580  174.096   6.7756  194.729   9.7180  131.821   2.5700  139.303   3.4881 -7.481842 4.332647 
1 1 1    9    3   26 o   75.135   3.1888   56.546   4.7553   67.220   7.0130   47.461   6.4699   81.685   4.2927   68.585   4.7167 13.09959 6.377671 
1 1 1    9    3   28 o   72.315   4.2841   56.600   5.7505   64.340   7.2577   43.546   9.4256   79.698   4.5533   64.931   7.2582 14.76747 8.568157 
1 1 1    9    3   30 o   73.819   5.0252   55.472   7.4191   55.472   7.4191  ?   ?    73.819   5.0252  ?   ?       ?      ? 
1 1 1    9    3   32 o   33.485   7.9586   11.027   6.6090   5.1534   8.8976   18.257   9.8710   27.093   10.844   39.877   11.652 -12.78360 15.91717 
1 1 1    9    3   34 o   41.933   7.4169   20.622   5.8909   21.617   7.0228   18.260   10.821   44.449   8.2084   39.417   12.356 5.031990 14.83389 
1 1 1    9    3   36 o   77.801   4.3490   60.449   5.6090   57.523   6.3021   71.599   12.302   74.757   4.2151   80.845   7.6085 -6.088066 8.698077 
1 1 1    9    3   38 o   16.623   5.3812  -1.9209   3.8954   1.0507   4.2987 -15.5661   9.2115   17.084   7.2437   16.162   7.9597 0.9214096 10.76235 
1 1 1    9    3   40 o   23.567   6.5803   6.0590   3.9579   6.1722   4.3529   5.5187   9.5084   22.798   7.8605   24.336   10.555 -1.538250 13.16059 
1 1 1    9    4    1 o  144.902   1.3706  209.595   3.9247  207.501   5.1541  212.484   6.0547  144.044   1.7891  145.761   2.0769 -1.717392 2.741242 
1 1 1    9    4    3 o  610.277   3.9696  3714.58   45.400  3691.58   55.191  3762.71   79.838  607.441   4.5429  613.113   6.5109 -5.671692 7.939116 
1 1 1    9    4    5 o  230.189   1.6760  529.865   7.7094  531.701   11.141  528.179   10.679  230.571   2.4159  229.807   2.3235 0.7638702 3.351925 
1 1 1    9    4    7 o  169.685   1.3866  288.213   4.6978  292.756   6.4882  283.207   6.8109  171.092   1.8961  168.277   2.0237 2.814682 2.773218 
1 1 1    9    4    9 o  353.145   2.1881  1241.98   15.139  1275.14   24.103  1220.37   19.455  357.008   3.3757  349.283   2.7850 7.725372 4.376281 
1 1 1    9    4   11 o  257.406   1.7829  664.120   8.9964  656.133   14.164  669.521   11.647  256.097   2.7654  258.715   2.2510 -2.617737 3.565772 
1 1 1    9    4   13 o  286.523   1.8920  823.439   10.766  801.863   16.094  840.916   14.485  283.110   2.8423  289.937   2.4979 -6.826599 3.783985 
1 1 1    9    4   15 o  596.575   4.1559  3577.87   48.695  3633.07   63.423  3498.60   76.003  602.307   5.2650  590.843   6.4317 11.46417 8.311872 
1 1 1    9    4   17 o  198.776   2.0472  394.778   8.0766  390.603   10.750  400.189   12.238  197.579   2.7205  199.973   3.0598 -2.394211 4.094361 
1 1 1    9    4   19 o  186.788   2.3259  350.223   8.6647  322.584   12.321  377.266   12.187  179.468   3.4326  194.108   3.1393 -14.64026 4.651719 
1 1 1    9    4   21 o  161.361   1.8915  259.998   6.0945  274.060   8.9364  247.771   8.3330  165.426   2.7010  157.296   2.6488 8.129715 3.783094 
1 1 1    9    4   23 o  184.176   2.1293  340.500   7.4861  341.362   9.2985  338.910   12.621  184.584   2.5188  183.769   3.4339 0.8146210 4.258622 
1 1 1    9    4   25 o   23.814   6.6739   3.2724   4.4988   2.6426   5.5147   4.5255   7.7789   21.526   8.5646   26.101   10.238 -4.574757 13.34779 
1 1 1    9    4   27 o   91.850   3.5405   80.719   6.1527   72.007   7.4134  100.002   11.029   84.455   4.3890   99.244   5.5567 -14.78986 7.080997 
1 1 1    9    4   29 o  128.326   5.5932  168.021   14.355  168.021   14.355  ?   ?   128.326   5.5932  ?   ?       ?      ? 
1 1 1    9    4   31 o   22.943   7.1476  -1.0658   6.3690  -2.4885   8.6161   0.6479   9.4566   21.500   9.6449   24.386   10.551 -2.885967 14.29514 
1 1 1    9    4   33 o   62.045   4.3214   39.201   5.3625   39.201   5.3625  ?   ?    62.045   4.3214  ?   ?       ?      ? 
1 1 1    9    4   35 o   97.258   3.9587  107.685   6.0156  114.929   6.8241   82.429   12.742  106.532   3.2028   87.985   7.2407 18.54704 7.917489 
1 1 1    9    4   37 o   24.461   6.1681   6.3699   4.1744   9.2566   4.6861  -4.7247   9.1870   28.534   7.9306   20.388   9.4493 8.145832 12.33626 
1 1 1    9    4   39 o   27.236   7.0743   5.6277   4.6870   2.0495   5.4167   16.290   9.3502   19.554   8.2031   34.917   11.528 -15.36337 14.14868 
1 1 1    9    4   41 o   21.692   6.0996   6.1436   3.6375   6.0725   4.1215   6.3943   7.7362   21.414   7.6223   21.969   9.5248 -0.5553226 12.19927 
1 1 1    9    5    0 o  232.834   2.4109  542.328   11.224  542.328   11.224  542.328   11.224  232.834   2.4109  232.834   2.4109 0.000000 0.000000 
1 1 1    9    5    2 o  372.387   2.0808  1386.97   15.497  1390.09   22.000  1383.91   21.833  372.802   2.9506  371.972   2.9348 0.8295898 4.161609 
1 1 1    9    5    4 o  382.371   2.3024  1465.79   17.462  1435.53   26.302  1489.63   23.350  378.828   3.4715  385.915   3.0252 -7.086273 4.604732 
1 1 1    9    5    6 o  370.915   2.6752  1381.24   19.548  1405.74   25.650  1347.32   30.190  374.865   3.4213  366.964   4.1135 7.900909 5.350362 
1 1 1    9    5    8 o  283.509   1.9891  802.928   11.253  819.869   16.547  788.350   15.350  286.285   2.8899  280.733   2.7338 5.551758 3.978116 
1 1 1    9    5   10 o  311.549   2.0952  970.819   13.053  984.547   18.677  957.713   18.249  313.701   2.9769  309.398   2.9491 4.303162 4.190384 
1 1 1    9    5   12 o  120.034   1.3986  143.934   3.3056  145.135   5.1581  143.096   4.3060  120.456   2.1411  119.612   1.8000 0.8443680 2.797173 
1 1 1    9    5   14 f   61.368   2.3026   37.869   2.6662   38.256   3.2760   37.109   4.5883   61.840   2.6488   60.895   3.7673 0.9449654 4.605297 
1 1 1    9    5   16 o  162.743   1.7475  264.888   5.6837  263.003   7.8746  266.938   8.2118  162.140   2.4283  163.346   2.5136 -1.206055 3.495027 
1 1 1    9    5   18 o  167.333   1.6744  281.074   5.5360  286.264   7.3216  274.146   8.4592  169.151   2.1642  165.516   2.5554 3.635300 3.348727 
1 1 1    9    5   20 o   82.061   2.0816   70.596   3.1437   76.537   3.8619   58.929   5.4123   87.446   2.2082   76.677   3.5293 10.76902 4.163191 
1 1 1    9    5   22 o   96.335   3.3502   86.090   6.1471   71.184   7.4319  118.376   10.938   84.183   4.4141  108.486   5.0410 -24.30302 6.700452 
1 1 1    9    5   24 o   84.904   3.1060   75.096   4.3362   77.175   4.9333   68.032   9.0924   87.736   2.8115   82.071   5.5393 5.665161 6.211977 
1 1 1    9    5   26 o   46.971   5.8849   23.358   5.0807   23.940   6.2625   22.237   8.6903   48.512   6.4546   45.429   9.8421 3.083271 11.76986 
1 1 1    9    5   28 o   46.608   7.1804   22.518   6.6933   22.518   6.6933  ?   ?    46.608   7.1804  ?   ?       ?      ? 
1 1 1    9    5   30 o   91.128   3.6264   87.918   5.1107   89.860   5.6947   79.883   11.585   94.441   3.0150   87.815   6.5964 6.625923 7.252759 
1 1 1    9    5   32 o   70.328   4.6001   58.125   4.8740   62.937   5.5007   40.543   10.514   78.914   3.4852   61.743   8.5146 17.17125 9.200246 
1 1 1    9    5   34 o   74.789   4.6660   60.671   5.2651   61.881   5.8330   55.352   12.232   78.055   3.7365   71.522   8.5514 6.532845 9.332067 
1 1 1    9    5   36 o   28.944   7.2270   6.9421   4.3751   4.5988   4.8721   16.701   9.9428   21.935   8.2221   35.954   11.888 -14.01897 14.45407 
1 1 1    9    5   38 o   29.539   7.2420   10.584   4.6764   10.090   5.2877   12.359   10.019   28.701   8.5664   30.376   11.679 -1.675177 14.48396 
1 1 1    9    5   40 o   28.206   7.3839   11.380   6.0595   15.842   7.7933   4.5593   9.6358   32.965   10.507   23.447   10.378 9.517904 14.76785 
1 1 1    9    6    1 o  141.822   1.3742  201.099   3.8781  200.618   5.2248  201.689   5.7871  141.633   1.8445  142.010   2.0376 -0.3763885 2.748415 
1 1 1    9    6    3 o  165.961   1.4236  274.817   4.6810  270.872   6.1891  280.091   7.1553  164.574   1.8803  167.348   2.1379 -2.774750 2.847123 
1 1 1    9    6    5 o  230.635   1.7818  529.371   7.8538  523.116   9.7331  541.043   13.296  228.700   2.1279  232.571   2.8586 -3.871262 3.563624 
1 1 1    9    6    7 o  369.686   2.2416  1368.73   16.406  1356.80   24.992  1377.76   21.748  368.258   3.3932  371.115   2.9301 -2.856934 4.483261 
1 1 1    9    6    9 o  110.712   1.4259  122.299   3.1395  125.314   4.7222  119.910   4.2029  111.930   2.1094  109.493   1.9193 2.437912 2.851872 
1 1 1    9    6   11 o  144.708   1.3876  209.783   3.9416  207.693   6.1832  211.214   5.1157  144.097   2.1455  145.319   1.7601 -1.222580 2.775135 
1 1 1    9    6   13 o  269.911   1.9097  726.718   10.272  752.001   15.293  705.935   13.865  274.172   2.7889  265.649   2.6096 8.523865 3.819388 
1 1 1    9    6   15 o  195.772   1.7177  384.014   6.7066  392.409   9.2066  374.522   9.7893  198.059   2.3242  193.486   2.5297 4.572891 3.435320 
1 1 1    9    6   17 o   72.416   2.2789   53.744   2.6996   54.706   3.0560   50.327   5.7595   73.948   2.0664   70.885   4.0625 3.062988 4.557855 
1 1 1    9    6   19 o  134.483   1.8745  182.764   4.5408  185.019   5.3788  177.172   8.4712  135.976   1.9778  132.990   3.1849 2.986237 3.749074 
1 1 1    9    6   21 o  113.107   2.6194  124.516   4.1248  123.078   4.4387  133.619   11.166  110.895   2.0013  115.318   4.8414 -4.423218 5.238728 
1 1 1    9    6   23 o  336.199   3.3144  1133.85   22.286  1133.85   22.286  ?   ?   336.199   3.3144  ?   ?       ?      ? 
1 1 1    9    6   25 o  115.452   2.8283  125.979   4.8747  122.133   5.3060  146.788   12.342  110.385   2.4034  120.520   5.1205 -10.13438 5.656525 
1 1 1    9    6   27 o   47.911   3.9954   23.176   3.8285   23.176   3.8285  ?   ?    47.911   3.9954  ?   ?       ?      ? 
1 1 1    9    6   29 o   62.493   5.6524   40.761   6.9816   33.142   9.6558   49.108   10.107   56.167   8.5956   68.820   7.3428 -12.65275 11.30488 
1 1 1    9    6   31 o   24.145   6.7655   3.4952   3.7564   2.8857   4.0950   6.7308   9.4353   19.511   7.4764   28.779   11.278 -9.268141 13.53094 
1 1 1    9    6   33 o   57.885   4.3346   34.102   5.0182   34.102   5.0182  ?   ?    57.885   4.3346  ?   ?       ?      ? 
1 1 1    9    6   35 o  107.739   3.4931  120.907   6.0009  121.423   6.7234  118.885   13.307  109.442   3.0716  106.035   6.2748 3.407135 6.986300 
1 1 1    9    6   37 o   38.033   6.5042   19.337   4.5214   21.468   5.0704   11.064   9.9906   45.108   5.6203   30.958   11.732 14.15008 13.00836 
1 1 1    9    6   39 o   54.936   6.0630   36.344   5.9150   34.797   7.0640   39.975   10.820   55.484   6.3657   54.387   10.321 1.097286 12.12598 
1 1 1    9    6   41 o   22.534   6.6707   4.5017   4.6279   2.2520   5.4803   10.093   8.6399   18.712   8.0632   26.357   10.629 -7.645067 13.34141 
1 1 1    9    7    0 o  242.193   2.1767  586.765   10.542  586.765   10.542  586.765   10.542  242.193   2.1767  242.193   2.1767 0.000000 0.000000 
1 1 1    9    7    2 o  184.002   1.6959  337.607   5.8442  335.725   7.1012  341.557   10.288  183.216   1.9379  184.787   2.7837 -1.571304 3.391878 
1 1 1    9    7    4 o  395.229   2.3556  1563.74   18.482  1571.06   24.713  1554.46   27.843  396.290   3.1180  394.169   3.5318 2.120300 4.711234 
1 1 1    9    7    6 o  363.550   2.0531  1322.01   14.925  1331.06   21.354  1313.36   20.870  364.765   2.9271  362.335   2.8799 2.429810 4.106280 
1 1 1    9    7    8 o  315.113   1.8516  993.446   11.668  982.177   16.554  1004.57   16.450  313.336   2.6416  316.890   2.5955 -3.554413 3.703297 
1 1 1    9    7   10 o  384.187   2.3122  1476.12   17.654  1470.16   23.647  1483.62   26.534  383.324   3.0845  385.049   3.4456 -1.724884 4.624491 
1 1 1    9    7   12 o   51.480   1.9407   26.897   1.9505   24.561   3.0367   28.538   2.5449   49.547   3.0644   53.414   2.3823 -3.866638 3.881498 
1 1 1    9    7   14 o  250.903   2.1039  634.275   10.401  658.021   13.734  602.336   15.927  256.462   2.6775  245.344   3.2459 11.11731 4.207716 
1 1 1    9    7   16 o   17.385   5.2373  -3.1705   3.7700 -11.5838   5.7315   3.2458   5.0053   13.069   6.4154   21.700   8.2802 -8.631064 10.47465 
1 1 1    9    7   18 o  156.702   2.3260  242.483   7.1627  264.186   11.426  228.431   9.1935  162.377   3.5182  151.027   3.0437 11.34972 4.652089 
1 1 1    9    7   20 o  125.509   1.8630  157.707   3.4875  157.686   3.8210  157.814   8.5351  125.543   1.5218  125.475   3.4011 0.6789398E-01 3.726033 
1 1 1    9    7   22 o  251.654   2.1228  630.950   9.4913  626.197   11.093  643.937   18.336  250.053   2.2181  253.256   3.6201 -3.203384 4.245644 
1 1 1    9    7   24 o  117.839   2.5847  136.604   3.7227  135.822   3.9286  143.482   11.650  116.475   1.6865  119.202   4.8865 -2.727119 5.169362 
1 1 1    9    7   26 o  162.728   1.9633  265.330   6.3898  265.330   6.3898  ?   ?   162.728   1.9633  ?   ?       ?      ? 
1 1 1    9    7   28 o   34.965   6.0972   12.963   3.4136   13.063   3.7215   12.432   8.5706   35.832   5.1929   34.098   11.033 1.734470 12.19435 
1 1 1    9    7   30 o   63.378   8.3405   0.0000   0.0000  ?   ?    42.718   10.572  ?   ?    63.378   8.3405      ?      ? 
1 1 1    9    7   32 o   75.279   4.4302   62.338   4.7844   64.092   5.2457   53.660   11.668   79.633   3.2937   70.925   8.2255 8.707237 8.860410 
1 1 1    9    7   34 o   36.357   6.6356   15.576   4.1768   16.243   4.5851   12.324   10.124   39.495   5.8047   33.218   11.934 6.277424 13.27112 
1 1 1    9    7   36 o   21.011   6.5192   0.2717   4.0972  -0.5985   4.5225   4.2567   9.6775   16.194   7.1459   25.828   10.906 -9.634037 13.03844 
1 1 1    9    7   38 o   40.224   6.7828   19.727   4.4372   20.013   4.8728   18.336   10.736   43.454   5.6068   36.993   12.353 6.461525 13.56552 
1 1 1    9    7   40 o   19.739   6.1261   3.9864   4.2353   4.1712   4.7977   3.3339   9.0151   19.084   7.8384   20.393   9.4167 -1.308475 12.25211 
1 1 1    9    8    1 o  395.609   2.8298  1571.69   22.029  1534.40   34.163  1598.23   28.821  391.552   4.3625  399.666   3.6056 -8.114349 5.659633 
1 1 1    9    8    3 o  243.260   2.2109  592.024   10.754  574.580   15.153  609.723   15.264  239.649   3.1616  246.871   3.0914 -7.222595 4.421816 
1 1 1    9    8    5 o   44.393   3.3358   20.676   2.5382   17.883   4.9585   21.667   2.9546   42.250   5.8680   46.536   3.1745 -4.285480 6.671639 
1 1 1    9    8    7 o   84.088   2.2180   71.447   3.2233   69.362   6.4188   72.150   3.7273   83.247   3.8553   84.929   2.1944 -1.682213 4.436049 
1 1 1    9    8    9 o  184.053   2.3976  336.159   6.8942  343.477   15.991  334.488   7.6408  185.238   4.3163  182.869   2.0892 2.369766 4.795277 
1 1 1    9    8   11 o  297.813   2.1129  885.102   12.454  902.485   19.125  872.303   16.411  300.337   3.1839  295.290   2.7787 5.046753 4.225896 
1 1 1    9    8   13 o  209.451   2.2523  437.327   9.3405  450.345   14.349  427.755   12.304  212.137   3.3821  206.765   2.9754 5.372269 4.504601 
1 1 1    9    8   15 o   52.929   3.8192   27.677   4.0039   31.042   6.2108   25.283   5.2375   55.637   5.5815   50.221   5.2145 5.416115 7.638350 
1 1 1    9    8   17 o  110.493   2.4893  121.398   5.4283  127.812   8.4805  116.946   7.0654  112.933   3.7547  108.053   3.2694 4.879112 4.978608 
1 1 1    9    8   19 o  173.992   2.8949  306.178   9.2427  297.672   16.714  309.925   11.093  172.117   4.8555  175.868   3.1538 -3.751129 5.789881 
1 1 1    9    8   21 o   63.019   3.6423   40.067   4.5599   34.247   6.3510   46.261   6.5511   58.261   5.4505   67.777   4.8328 -9.516495 7.284501 
1 1 1    9    8   23 o   79.742   2.3725   63.676   2.3530   63.623   2.4920   64.113   7.1466   79.726   1.5628   79.757   4.4802 -0.3122711E-01 4.744979 
1 1 1    9    8   25 o   93.923   1.6153   88.320   3.0342   88.320   3.0342  ?   ?    93.923   1.6153  ?   ?       ?      ? 
1 1 1    9    8   27 o  117.422   2.7074  142.868   4.2387  144.150   4.5501  134.454   11.657  119.912   1.8973  114.931   5.0715 4.981758 5.414750 
1 1 1    9    8   29 o   44.728   5.2405   19.438   3.4293   18.522   3.7396   24.283   8.5977   42.683   4.3806   46.772   9.5216 -4.088776 10.48099 
1 1 1    9    8   31 o   57.006   4.9202   32.561   4.1006   31.936   4.4602   35.976   10.424   56.113   3.9743   57.899   9.0021 -1.785690 9.840383 
1 1 1    9    8   33 o   61.059   6.4882   39.077   7.9232   39.077   7.9232  ?   ?    61.059   6.4882  ?   ?       ?      ? 
1 1 1    9    8   35 o   39.201   6.9582   15.799   4.4996   13.889   4.9764   24.358   10.534   35.080   7.3312   43.322   11.829 -8.242668 13.91648 
1 1 1    9    8   37 o   25.143   7.0440   3.4853   4.1663   1.1138   4.5619   15.406   10.228   17.360   7.4148   32.927   11.979 -15.56682 14.08800 
1 1 1    9    8   39 o   20.873   6.5113   2.3209   4.4070   1.8137   4.9197   4.3809   9.9144   18.073   7.7092   23.672   10.496 -5.598707 13.02268 
1 1 1    9    9    0 o  248.400   2.5777  617.338   12.803  617.338   12.803  617.338   12.803  248.400   2.5777  248.400   2.5777 0.000000 0.000000 
1 1 1    9    9    2 o  230.615   1.7593  531.664   8.1082  540.443   11.737  523.651   11.214  232.433   2.5248  228.796   2.4507 3.637085 3.518621 
1 1 1    9    9    4 o  363.074   2.3843  1319.20   17.312  1302.21   24.509  1336.12   24.457  360.739   3.3971  365.410   3.3465 -4.671234 4.768609 
1 1 1    9    9    6 o  155.681   1.6138  243.654   4.9770  232.784   7.4809  252.286   6.6665  152.546   2.4520  158.815   2.0988 -6.268875 3.227604 
1 1 1    9    9    8 o  319.777   2.4453  1027.04   15.216  1006.39   24.411  1040.15   19.458  317.116   3.8489  322.439   3.0173 -5.323090 4.890676 
1 1 1    9    9   10 o  273.006   2.2707  735.194   11.582  775.018   20.682  717.000   13.979  278.292   3.7159  267.721   2.6108 10.57050 4.541356 
1 1 1    9    9   12 o  245.696   2.2056  602.151   9.9507  608.843   18.160  599.281   11.895  246.638   3.6816  244.755   2.4300 1.883011 4.411261 
1 1 1    9    9   14 o  287.267   3.8765  826.363   22.272  826.363   22.272  ?   ?   287.267   3.8765  ?   ?       ?      ? 
1 1 1    9    9   16 o  175.717   2.3218  307.688   8.0536  318.812   12.531  299.860   10.512  178.388   3.5124  173.045   3.0374 5.343124 4.643534 
1 1 1    9    9   18 o  183.514   2.3692  336.566   8.6246  344.996   13.133  330.173   11.436  185.505   3.5398  181.524   3.1501 3.981033 4.738498 
1 1 1    9    9   20 o  103.146   3.4111  109.281   6.7022  114.980   8.4227   99.443   11.066  106.998   3.9359   99.293   5.5724 7.705536 6.822254 
1 1 1    9    9   22 o  202.188   2.9265  414.806   11.547  428.447   14.929  394.494   18.218  206.507   3.6147  197.869   4.6034 8.637909 5.853003 
1 1 1    9    9   24 o   79.281   6.6471   64.014   10.540   64.014   10.540  ?   ?    79.281   6.6471  ?   ?       ?      ? 
1 1 1    9    9   26 o   34.289   5.3869   15.145   1.7000   15.481   1.7408   8.2141   7.9047   39.279   2.2159   29.300   10.543 9.978729 10.77373 
1 1 1    9    9   28 o   59.703   4.3305   34.642   3.4326   33.975   3.6598   39.515   9.8969   58.066   3.1514   61.340   8.0673 -3.273735 8.660958 
1 1 1    9    9   30 o   72.872   3.8421   49.757   4.0223   47.848   4.3356   61.550   10.776   68.883   3.1471   76.861   7.0102 -7.978722 7.684215 
1 1 1    9    9   32 o   91.737   2.9749   84.894   5.4582   84.894   5.4582  ?   ?    91.737   2.9749  ?   ?       ?      ? 
1 1 1    9    9   34 o   46.842   6.6543   25.252   5.9460   24.949   7.5361   25.750   9.6778   47.649   7.9080   46.035   10.704 1.613663 13.30869 
1 1 1    9    9   36 f   27.320   6.7325   8.5161   4.1421   9.0689   4.6360   6.3286   9.2226   28.024   7.9206   26.617   10.889 1.406811 13.46503 
1 1 1    9    9   38 o   34.393   6.1200   18.211   4.7057   22.027   5.3756   5.6997   9.7338   44.371   6.0576   24.416   10.636 19.95495 12.24006 
1 1 1    9   10    1 o  109.610   1.7002  120.137   3.7243  121.287   5.3857  119.084   5.1557  110.111   2.4456  109.108   2.3627 1.003326 3.400432 
1 1 1    9   10    3 o  154.533   1.6382  238.223   5.0463  246.508   7.4980  231.363   6.8228  156.981   2.3882  152.085   2.2431 4.895889 3.276402 
1 1 1    9   10    5 o  226.778   1.8003  514.247   8.1362  516.913   12.041  512.006   11.037  227.316   2.6486  226.241   2.4392 1.075378 3.600633 
1 1 1    9   10    7 o  438.699   3.1317  1929.96   26.853  1909.90   42.662  1943.11   34.558  436.762   4.8839  440.637   3.9214 -3.875214 6.263347 
1 1 1    9   10    9 o  412.359   2.6787  1698.95   22.023  1735.72   32.610  1668.12   29.861  416.443   3.9152  408.276   3.6569 8.167145 5.357457 
1 1 1    9   10   11 o  335.656   3.4002  1112.48   18.302  1155.47   41.168  1101.90   20.433  339.476   6.0635  331.836   3.0787 7.640015 6.800369 
1 1 1    9   10   13 o  362.099   3.0376  1313.92   21.987  1297.58   31.497  1329.45   30.706  359.891   4.3759  364.307   4.2144 -4.416107 6.075283 
1 1 1    9   10   15 o  225.605   2.3957  508.110   10.718  523.106   16.357  496.828   14.188  228.489   3.5794  222.722   3.1850 5.766983 4.791323 
1 1 1    9   10   17 o   96.967   2.6871   95.342   5.1018   88.760   7.9221  100.006   6.6687   94.043   4.2119   99.890   3.3380 -5.846535 5.374295 
1 1 1    9   10   19 o  156.647   3.5012  246.184   10.969  246.184   10.969  ?   ?   156.647   3.5012  ?   ?       ?      ? 
1 1 1    9   10   21 o   61.270   3.8926   38.636   4.6766   31.433   6.8284   44.998   6.4180   55.717   6.1278   66.824   4.8021 -11.10681 7.785267 
1 1 1    9   10   23 o  202.433   3.7250  413.271   15.061  439.363   21.974  390.153   20.684  208.442   5.2709  196.425   5.2650 12.01738 7.450036 
1 1 1    9   10   25 o   34.645   6.8152   13.359   4.9371   15.267   6.4469   10.653   7.6774   37.445   8.7561   31.845   10.446 5.599987 13.63039 
1 1 1    9   10   27 o   61.914   5.6494   39.691   6.8923   42.095   10.829   38.054   8.9358   63.282   8.5562   60.547   7.3792 2.735107 11.29872 
1 1 1    9   10   29 o   33.834   6.3750   9.1109   2.6974   8.3975   2.8051   17.869   9.8281   28.232   5.1597   39.436   11.659 -11.20386 12.75006 
1 1 1    9   10   31 o   84.610   3.7188   71.339   4.2545   70.591   4.5593   76.386   11.834   83.727   2.7227   85.494   6.9212 -1.767372 7.437516 
1 1 1    9   10   33 o   32.147   6.7643   11.419   3.8977   11.458   4.2498   11.213   9.7790   32.350   6.7854   31.943   11.704 0.4069195 13.52858 
1 1 1    9   10   35 o   31.577   6.6023   12.201   4.0602   13.105   4.4717   7.9549   9.6904   34.507   6.7192   28.648   11.367 5.859037 13.20462 
1 1 1    9   10   37 o   34.349   6.7883   14.215   4.1742   14.034   4.6154   15.029   9.7831   35.267   6.7857   33.432   11.759 1.835228 13.57665 
1 1 1    9   10   39 o   20.513   6.2758   2.6839   3.5298   0.8312   3.8471   12.546   8.8757   15.024   6.6142   26.002   10.667 -10.97816 12.55153 
1 1 1    9   11    0 o  426.048   3.8632  1816.30   32.912  1816.30   32.912  1816.30   32.912  426.048   3.8632  426.048   3.8632 0.000000 0.000000 
1 1 1    9   11    2 o  132.650   1.7146  176.193   4.5438  170.911   6.5172  181.188   6.3384  130.713   2.4929  134.587   2.3547 -3.874512 3.429231 
1 1 1    9   11    4 o  210.852   1.9601  444.373   8.1730  442.189   10.768  447.341   12.553  210.248   2.5608  211.457   2.9682 -1.209335 3.920159 
1 1 1    9   11    6 o  171.959   1.7100  296.473   5.8438  289.424   8.7149  302.232   7.8771  170.095   2.5618  173.824   2.2658 -3.729370 3.420048 
1 1 1    9   11    8 o  187.044   1.7730  351.601   6.5538  338.925   9.9734  361.234   8.6945  184.057   2.7093  190.031   2.2877 -5.973541 3.545956 
1 1 1    9   11   10 o  227.192   2.1418  520.516   9.1183  505.085   15.864  528.128   11.143  224.628   3.5312  229.756   2.4249 -5.128128 4.283640 
1 1 1    9   11   12 f  232.473   2.1336  533.921   9.1367  558.928   16.719  523.273   10.910  236.263   3.5382  228.684   2.3854 7.578674 4.267206 
1 1 1    9   11   14 o  159.970   2.2642  256.737   7.1663  253.534   10.931  259.151   9.4902  159.073   3.4359  160.866   2.9497 -1.793320 4.528368 
1 1 1    9   11   16 o  183.579   2.7316  335.872   9.8128  327.883   12.565  348.364   15.711  180.852   3.4739  186.306   4.2164 -5.454193 5.463145 
1 1 1    9   11   18 o   67.373   4.8234   45.984   6.4336   54.903   9.3015   37.802   8.9083   73.700   6.3104   61.045   7.2965 12.65497 9.646723 
1 1 1    9   11   20 f   65.902   3.4178   43.951   4.4633   42.250   6.7111   45.300   5.9766   64.716   5.1851   67.088   4.4543 -2.371910 6.835618 
1 1 1    9   11   22 o   65.284   5.6484   43.416   7.3214   36.664   9.9566   51.364   10.803   59.723   8.3357   70.846   7.6245 -11.12311 11.29679 
1 1 1    9   11   24 o   35.007   5.6768   13.116   4.4349   3.5238   6.3145   22.454   6.2301   23.261   9.1930   46.753   6.6629 -23.49168 11.35362 
1 1 1    9   11   26 o   60.466   5.6673   37.605   6.7516   41.084   10.669   35.280   8.7198   62.607   8.5202   58.326   7.4751 4.281345 11.33454 
1 1 1    9   11   28 f   87.023   4.8140   77.127   8.2368   88.570   13.192   69.815   10.545   92.003   7.1692   82.042   6.4266 9.961678 9.628017 
1 1 1    9   11   30 o   53.539   4.9745   29.177   2.5991   28.983   2.6934   31.808   9.9078   53.671   2.5092   53.407   9.6274 0.2643929 9.949056 
1 1 1    9   11   32 o   62.545   3.0729   39.571   3.8438   39.571   3.8438  ?   ?    62.545   3.0729  ?   ?       ?      ? 
1 1 1    9   11   34 o   28.157   6.1936   10.007   3.7074   11.450   4.0024   1.2834   9.8388   32.250   6.4331   24.064   10.586 8.185661 12.38730 
1 1 1    9   11   36 o   20.190   5.9822   2.5262   3.8668   4.5730   4.1941  -9.0743   9.9848   21.215   7.6754   19.165   9.1781 2.050346 11.96447 
1 1 1    9   11   38 o   25.441   6.4504   9.2015   4.0289   9.8756   4.4466   6.1101   9.5223   27.573   7.7455   23.310   10.317 4.262665 12.90077 
1 1 1    9   12    1 o  346.025   2.3335  1197.95   16.148  1205.56   23.011  1190.58   22.666  347.106   3.3147  344.944   3.2854 2.162262 4.667057 
1 1 1    9   12    3 o  278.491   2.0299  775.984   11.300  774.665   16.239  777.221   15.735  278.260   2.9180  278.723   2.8227 -0.4631042 4.059851 
1 1 1    9   12    5 o  222.745   2.2687  496.564   10.061  495.596   14.954  497.366   13.598  222.539   3.3598  222.951   3.0496 -0.4111938 4.537475 
1 1 1    9   12    7 o  126.649   2.1515  160.200   4.8346  161.191   9.3308  159.836   5.6525  126.895   3.6766  126.402   2.2359 0.4930954 4.303080 
1 1 1    9   12    9 o  182.083   1.7779  332.369   6.3622  328.264   9.9366  335.221   8.2826  181.118   2.7431  183.047   2.2624 -1.929352 3.555743 
1 1 1    9   12   11 o  239.402   2.2921  574.676   10.828  568.917   16.691  578.861   14.229  238.339   3.5015  240.465   2.9586 -2.126022 4.584109 
1 1 1    9   12   13 f  146.532   1.9260  210.399   4.2356  222.011   10.421  208.101   4.6359  148.839   3.5006  144.224   1.6072 4.614853 3.851922 
1 1 1    9   12   15 o  117.643   2.4345  139.843   5.6514  131.187   8.5747  146.491   7.5144  114.372   3.7486  120.914   3.1073 -6.541603 4.869036 
1 1 1    9   12   17 o  130.500   3.4316  170.917   8.9368  179.530   13.183  163.593   12.157  133.517   4.9366  127.483   4.7680 6.033630 6.863260 
1 1 1    9   12   19 o   59.654   3.6768   35.776   4.3675   37.269   6.5409   34.575   5.8670   60.753   5.3831   58.554   5.0098 2.199013 7.353671 
1 1 1    9   12   21 o   23.363   7.1756  -0.8027   6.2184  -1.0989   8.5141  -0.4640   9.1038   22.770   9.9329   23.955   10.358 -1.184744 14.35122 
1 1 1    9   12   23 o  112.493   2.7283  127.637   6.1109  128.018   9.0857  127.322   8.2579  112.600   4.0345  112.385   3.6739 0.2145081 5.456632 
1 1 1    9   12   25 o   81.129   3.8016   66.995   6.1027   66.635   8.0575   67.479   9.3464   80.981   4.9749   81.276   5.7497 -0.2955627 7.603263 
1 1 1    9   12   27 o  116.980   4.0196  139.831   9.2759  147.143   14.502  134.768   12.067  119.309   6.0775  114.651   5.2626 4.658737 8.039297 
1 1 1    9   12   29 o   61.028   5.3006   39.173   6.4162   38.268   8.5076   40.367   9.7709   60.402   7.0425   61.655   7.9239 -1.252754 10.60117 
1 1 1    9   12   31 o   49.895   2.5290   25.087   2.5237   25.087   2.5237  ?   ?    49.895   2.5290  ?   ?       ?      ? 
1 1 1    9   12   33 o   75.843   4.0829   63.572   3.8002   64.396   4.0417   57.288   11.163   79.789   2.5327   71.898   7.7631 7.891258 8.165788 
1 1 1    9   12   35 o   36.857   6.1918   17.135   3.4043   17.424   3.6512   15.213   9.4162   40.715   4.4839   32.999   11.543 7.716503 12.38363 
1 1 1    9   12   37 o   16.666   5.4119  -0.1583   3.3225   0.8785   3.5864  -6.4348   8.8244   15.401   6.5761   17.931   8.5972 -2.530459 10.82387 
1 1 1    9   13    0 o  446.154   4.9858  1993.12   44.476  1993.12   44.476  1993.12   44.476  446.154   4.9858  446.154   4.9858 0.000000 0.000000 
1 1 1    9   13    2 o  197.946   2.2093  392.311   8.7419  384.240   12.482  400.080   12.247  195.944   3.1851  199.948   3.0625 -4.004120 4.418622 
1 1 1    9   13    4 o  358.244   2.6962  1285.94   19.050  1291.06   24.974  1278.83   29.459  359.133   3.4769  357.355   4.1218 1.777313 5.392431 
1 1 1    9   13    6 o   53.238   3.9412   28.984   4.0153   30.537   5.0748   26.385   6.5662   55.207   4.5962   51.269   6.4037 3.937679 7.882382 
1 1 1    9   13    8 o  274.958   2.2618  756.319   12.374  751.428   16.649  762.355   18.495  273.981   3.0383  275.935   3.3512 -1.954285 4.523530 
1 1 1    9   13   10 o   99.863   2.2621  103.008   4.0122   93.014   7.5114  106.997   4.7459   96.329   3.8988  103.397   2.2950 -7.067902 4.524144 
1 1 1    9   13   12 o  100.013   2.1972   97.242   3.7166  105.810   7.8527   94.768   4.2191  102.720   3.8224   97.305   2.1680 5.414825 4.394396 
1 1 1    9   13   14 o   93.858   2.3236   90.312   3.0284   85.491   7.9718   91.125   3.2738   92.286   4.3191   95.431   1.7153 -3.145226 4.647232 
1 1 1    9   13   16 o  190.538   2.8700  360.383   9.8981  375.482   18.638  354.452   11.682  193.085   4.8263  187.990   3.1070 5.093964 5.739903 
1 1 1    9   13   18 o   80.087   3.0413   63.951   4.7749   67.614   7.6328   61.596   6.1203   81.907   4.6595   78.267   3.9099 3.639671 6.082593 
1 1 1    9   13   20 o   31.567   6.7696   11.255   4.8269   2.5232   9.6076   14.203   5.5826   26.578   11.023   36.555   7.8614 -9.976849 13.53930 
1 1 1    9   13   22 o   22.744   9.0583   3.1516   6.1746   3.1516   6.1746  ?   ?    22.744   9.0583  ?   ?       ?      ? 
1 1 1    9   13   24 o  105.254   2.8596  112.224   5.9592  109.989   9.0424  113.940   7.9233  104.243   4.3372  106.266   3.7280 -2.023094 5.719225 
1 1 1    9   13   26 o   37.296   7.9125   16.213   6.5387   11.535   10.328   19.344   8.4475   33.318   12.045   41.274   10.264 -7.955898 15.82510 
1 1 1    9   13   28 o   22.785   6.7900   1.5694   5.3493   3.6257   7.2289  -0.9194   7.9530   24.029   9.7093   21.541   9.4946 2.488422 13.58003 
1 1 1    9   13   30 o   48.245   8.6855   25.894   8.0752   25.894   8.0752  ?   ?    48.245   8.6855  ?   ?       ?      ? 
1 1 1    9   13   32 o   51.849   5.2383   28.347   2.4516   28.159   2.5285   31.293   10.017   52.797   2.3946   50.901   10.199 1.896427 10.47657 
1 1 1    9   13   34 o   48.111   5.8184   28.205   3.0389   28.540   3.1958   25.033   9.8215   52.872   3.0222   43.351   11.237 9.521595 11.63673 
1 1 1    9   13   36 f   40.205   6.0819   21.305   3.1314   21.639   3.3178   18.580   9.4777   45.566   3.6406   34.843   11.606 10.72272 12.16387 
1 1 1    9   14    1 o  159.535   2.1239  254.708   6.7758  248.878   9.5246  260.681   9.6413  157.687   3.0201  161.384   2.9871 -3.697540 4.247770 
1 1 1    9   14    3 o  151.869   2.1246  230.922   6.4486  229.189   9.2753  232.544   8.9717  151.314   3.0649  152.424   2.9430 -1.109406 4.249108 
1 1 1    9   14    5 o  138.546   2.0067  190.214   5.3206  198.698   9.0256  185.696   6.5868  140.871   3.2035  136.221   2.4177 4.650009 4.013413 
1 1 1    9   14    7 o   73.791   2.9333   54.065   4.2710   57.731   6.6939   51.548   5.5466   75.867   4.4116   71.714   3.8672 4.152771 5.866638 
1 1 1    9   14    9 o   88.172   3.0443   82.812   4.2227   70.269   9.2362   86.126   4.7480   83.595   5.5244   92.749   2.5596 -9.153885 6.088521 
1 1 1    9   14   11 o   88.161   2.8878   74.697   3.8924   83.184   9.4703   72.972   4.2697   90.953   5.2062   85.369   2.5007 5.583656 5.775630 
1 1 1    9   14   13 o  109.647   2.0871  121.691   3.5391  118.519   8.2149  122.414   3.9217  108.692   3.7790  110.602   1.7729 -1.909874 4.174193 
1 1 1    9   14   15 o   79.153   3.1327   61.235   2.3648   65.069   9.7367   60.995   2.4378   80.234   6.0677   78.071   1.5613 2.162918 6.265307 
1 1 1    9   14   17 o   79.100   3.0245   62.484   4.6500   65.274   7.5961   60.811   5.8806   80.439   4.7217   77.762   3.7811 2.676437 6.049081 
1 1 1    9   14   19 o   49.808   5.8517   25.530   4.8983   26.735   9.8507   25.134   5.6458   49.811   10.239   49.805   5.6678 0.5153656E-02 11.70342 
1 1 1    9   14   21 o   38.013   5.7050   15.355   4.1656   17.068   6.4526   14.130   5.4544   39.761   8.3767   36.265   7.7471 3.495991 11.40996 
1 1 1    9   14   23 o  126.691   2.7179  162.643   6.8315  156.909   10.228  167.262   9.1795  124.583   4.1048  128.799   3.5635 -4.216339 5.435771 
1 1 1    9   14   25 o   31.078   7.4940   10.426   5.4100   7.3334   10.246   11.622   6.3704   29.792   11.730   32.365   9.3293 -2.573317 14.98795 
1 1 1    9   14   27 o   56.408   5.3869   33.628   6.0606   34.981   8.3917   32.153   8.7621   57.728   7.2683   55.089   7.9527 2.638966 10.77379 
1 1 1    9   14   29 o   23.284   6.7760  -0.6537   5.5877  -7.9626   7.4242   8.8957   8.4862   16.934   8.0549   29.635   10.898 -12.70169 13.55204 
1 1 1    9   14   31 o   25.058   6.8911   0.8129   5.6656  -7.8364   7.2888   14.016   9.0053   16.456   7.8713   33.659   11.313 -17.20346 13.78223 
1 1 1    9   14   33 o   22.563   6.8893   1.9335   5.5353   0.8031   7.0522   3.7474   8.9335   20.651   9.0240   24.474   10.412 -3.823071 13.77864 
1 1 1    9   14   35 o   31.909   5.8944   13.026   2.5930   13.171   2.7009   11.319   9.2698   35.482   3.8060   28.336   11.157 7.145836 11.78875 
1 1 1    9   14   37 o   44.039   6.0072   32.341   3.6722   35.024   3.9733   16.624   9.6163   57.698   3.4432   30.379   11.510 27.31845 12.01444 
1 1 1    9   15    0 o  140.663   3.0640  198.291   8.6108  198.291   8.6108  198.291   8.6108  140.663   3.0640  140.663   3.0640 0.000000 0.000000 
1 1 1    9   15    2 o  159.061   2.1324  253.335   6.7813  255.089   9.7327  251.679   9.4538  159.594   3.0492  158.529   2.9817 1.065002 4.264776 
1 1 1    9   15    4 o  207.892   2.2288  431.533   9.2337  448.740   13.755  417.418   12.458  211.641   3.2496  204.143   3.0513 7.497589 4.457613 
1 1 1    9   15    6 o  151.470   2.2055  229.706   6.6584  231.570   9.8522  228.138   9.0337  152.024   3.2404  150.915   2.9930 1.109055 4.411093 
1 1 1    9   15    8 o  167.970   2.7632  281.427   8.9286  277.300   11.151  288.800   14.904  166.332   3.3520  169.607   4.3938 -3.274384 5.526418 
1 1 1    9   15   10 o   82.176   3.9558   67.565   6.4734   63.920   8.6797   72.134   9.7174   79.707   5.4447   84.645   5.7401 -4.938217 7.911616 
1 1 1    9   15   12 o  121.261   2.6091  147.348   4.8898  148.095   11.444  147.182   5.4084  121.293   4.7174  121.229   2.2306 0.6418610E-01 5.218170 
1 1 1    9   15   14 o  145.554   2.4386  204.996   4.4891  222.615   13.632  202.853   4.7543  148.740   4.5824  142.368   1.6697 6.372757 4.877148 
1 1 1    9   15   16 o   49.500   5.0837   27.185   2.0475   23.513   9.0372   27.383   2.1022   46.714   9.9668   52.286   2.0102 -5.571712 10.16748 
1 1 1    9   15   18 o   84.447   3.0824   73.071   5.0597   66.458   7.9560   77.562   6.5565   81.093   4.9055   87.800   3.7337 -6.707031 6.164777 
1 1 1    9   15   20 o  165.010   2.4926  275.765   8.1835  259.085   11.965  290.428   11.218  160.217   3.7339  169.802   3.3032 -9.585052 4.985267 
1 1 1    9   15   22 o  121.073   2.7179  148.242   6.4982  146.568   9.9837  149.473   8.5595  120.383   4.1466  121.763   3.5148 -1.380043 5.435861 
1 1 1    9   15   24 o   30.529   7.1289   9.2076   5.4017   3.8273   7.4680   15.111   7.8227   24.515   9.8839   36.543   10.276 -12.02742 14.25786 
1 1 1    9   15   26 o   51.460   5.7914   28.163   5.9553   28.435   8.2820   27.871   8.5696   51.789   7.9959   51.130   8.3802 0.6587982 11.58282 
1 1 1    9   15   28 o   22.553   6.8849   0.7306   5.6662   0.1502   8.2947   1.2384   7.7587   22.504   9.8105   22.602   9.6622 -0.9792137E-01 13.76971 
1 1 1    9   15   30 o   28.049   7.4120   8.4420   5.6188   9.5738   7.4118   6.9126   8.6158   29.025   10.233   27.072   10.726 1.952354 14.82410 
1 1 1    9   15   32 o   21.604   6.4946   0.4498   5.3775   6.0888   7.0859  -7.2083   8.2576   25.202   9.7943   18.006   8.5316 7.196602 12.98915 
1 1 1    9   15   34 o   22.990   6.9834   0.0812   6.1813   11.445   9.5777  -8.0304   8.0921   29.167   11.376   16.813   8.1024 12.35409 13.96671 
1 1 1    9   15   36 f   29.484   5.7442   12.568   2.9328   12.748   3.1031   11.061   8.9755   33.911   4.5754   25.058   10.538 8.853182 11.48834 
1 1 1    9   16    1 o   26.772   6.8536   5.5741   4.8291   2.7074   6.5679   8.9476   7.1249   23.218   9.3070   30.326   10.063 -7.108456 13.70717 
1 1 1    9   16    3 o  226.785   3.1802  516.294   14.420  510.789   20.093  522.138   20.705  225.548   4.4543  228.022   4.5402 -2.473801 6.360382 
1 1 1    9   16    5 f   39.089   6.5685   16.321   5.1072   19.615   7.0783   12.744   7.3762   43.256   8.4844   34.921   10.030 8.334778 13.13706 
1 1 1    9   16    7 o  120.107   2.6489  144.672   6.1174  144.720   10.159  144.644   7.6622  120.074   4.2305  120.140   3.1889 -0.6573486E-01 5.297727 
1 1 1    9   16    9 o   44.390   5.3131   22.208   4.1222   15.897   7.1702   25.324   5.0380   38.636   9.3637   50.144   5.0236 -11.50739 10.62613 
1 1 1    9   16   11 o  101.831   2.9208  105.732   5.6007   99.555   9.5677  108.952   6.9080   99.447   4.8105  104.215   3.3143 -4.768845 5.841660 
1 1 1    9   16   13 o  114.440   2.9343  134.723   6.2261  123.805   10.878  140.042   7.5928  110.769   4.9102  118.111   3.2143 -7.342270 5.868661 
1 1 1    9   16   15 f  107.192   2.7652  116.923   3.3509  114.010   11.228  117.207   3.5109  106.179   5.2871  108.205   1.6224 -2.025795 5.530421 
1 1 1    9   16   17 o   56.661   4.8135   36.763   1.9151   29.552   9.5977   37.062   1.9544   52.482   9.4921   60.840   1.6062 -8.358105 9.627022 
1 1 1    9   16   19 o   96.653   3.4314   95.308   6.0439   94.153   11.085   95.797   7.2099   95.902   5.7792   97.404   3.7011 -1.501114 6.862733 
1 1 1    9   16   21 o  156.411   3.4041   0.0000   0.0000  ?   ?   246.610   10.649  ?   ?   156.411   3.4041      ?      ? 
1 1 1    9   16   23 o   80.074   3.5462   64.976   5.5944   69.057   8.8046   62.213   7.2449   82.034   5.3665   78.115   4.6373 3.918396 7.092479 
1 1 1    9   16   25 f   46.408   6.0463   25.032   5.2159   16.735   8.1254   30.847   6.8024   38.288   10.360   54.529   6.2374 -16.24134 12.09251 
1 1 1    9   16   27 o   17.426   5.8577  -8.2786   5.5418  -8.1641   7.9806  -8.3853   7.7015   17.679   8.3817   17.174   8.1851 0.5048714 11.71532 
1 1 1    9   16   29 o   24.943   7.1512   3.6490   5.6731  -0.4541   7.4252   9.4032   8.7931   20.532   9.0958   29.354   11.037 -8.822178 14.30238 
1 1 1    9   16   31 o   39.566   7.1825   19.521   5.7880   22.603   7.6137   15.300   8.9090   44.097   8.9447   35.035   11.240 9.062000 14.36505 
1 1 1    9   16   33 o   31.193   7.9818   12.912   6.4232   12.009   9.3659   13.714   8.8256   30.377   11.397   32.008   11.178 -1.631638 15.96357 
1 1 1    9   16   35 o   16.987   5.7225  -1.9434   4.9619  -2.7927   5.9848  -0.0760   8.8743   15.212   7.2340   18.763   8.8688 -3.551268 11.44493 
1 1 1    9   17    0 o  124.895   3.2530  156.494   8.1134  156.494   8.1134  156.494   8.1134  124.895   3.2530  124.895   3.2530 0.000000 0.000000 
1 1 1    9   17    2 o   46.988   4.1121   22.351   3.8233   26.436   5.4633   18.431   5.3523   51.243   5.3308   42.733   6.2625 8.509926 8.224167 
1 1 1    9   17    4 o   84.895   2.6938   72.691   4.5514   67.690   6.6200   77.173   6.2678   82.094   4.0320   87.697   3.5735 -5.603035 5.387668 
1 1 1    9   17    6 o   99.225   2.6085   98.649   5.1264  100.421   7.8446   97.328   6.7726   99.974   3.9233   98.476   3.4387 1.498253 5.216987 
1 1 1    9   17    8 o   49.225   4.3699   23.950   4.1906   26.859   6.8933   22.245   5.2779   51.497   6.6930   46.953   5.6205 4.544491 8.739873 
1 1 1    9   17   10 o   31.785   6.0359   11.604   4.1183   4.8729   7.1581   14.934   5.0350   25.815   9.8869   37.755   6.9265 -11.94042 12.07179 
1 1 1    9   17   12 o   35.093   5.7069   11.629   3.3217   15.925   7.4321   10.557   3.7132   38.439   9.6689   31.747   6.0651 6.691904 11.41374 
1 1 1    9   17   14 f   39.748   6.2331   18.080   4.6008   12.536   8.3407   20.504   5.5159   34.569   10.850   44.928   6.1386 -10.35943 12.46618 
1 1 1    9   17   16 o   84.650   3.1860   72.519   3.3641   72.444   10.139   72.528   3.5661   84.245   6.0174   85.056   2.0963 -0.8119812 6.372074 
1 1 1    9   17   18 o  165.383   2.6514  272.020   5.4688  281.441   16.641  270.880   5.7904  166.354   5.0018  164.411   1.7610 1.942734 5.302705 
1 1 1    9   17   20 o   83.831   5.0063   0.0000   0.0000  ?   ?    71.617   8.3937  ?   ?    83.831   5.0063      ?      ? 
1 1 1    9   17   22 o   43.585   6.9858   22.851   5.5568   16.315   10.673   25.281   6.5086   37.836   12.316   49.333   6.5966 -11.49680 13.97168 
1 1 1    9   17   24 o   33.507   7.7703   11.854   5.5862   14.330   10.485   10.872   6.6010   35.697   12.208   31.318   9.6171 4.378988 15.54068 
1 1 1    9   17   26 o   19.621   6.2344  -2.0401   4.9964  -1.7449   7.9929  -2.2295   6.4013   20.897   9.3338   18.345   8.2674 2.551952 12.46879 
1 1 1    9   17   28 o   51.014   6.0228   28.867   5.9154   22.629   7.8488   37.070   9.0003   43.969   9.2205   58.060   7.7509 -14.09119 12.04551 
1 1 1    9   17   30 o   63.385   4.9882   43.332   6.2899   41.559   8.4096   45.583   9.4759   62.114   6.7695   64.655   7.3281 -2.541103 9.976309 
1 1 1    9   17   32 o   46.600   7.6342   28.130   6.9510   27.731   10.450   28.448   9.3090   45.567   11.467   47.633   10.081 -2.066727 15.26841 
1 1 1    9   17   34 o   28.298   7.0827   10.261   5.2540   3.1283   6.3841   25.231   9.2487   19.140   8.4623   37.456   11.360 -18.31663 14.16536 
1 1 1    9   18    1 o   49.848   4.0826   25.170   3.9167   16.878   5.3326   34.884   5.7715   40.835   6.5294   58.861   4.9027 -18.02613 8.165155 
1 1 1    9   18    3 o  127.436   2.3084  162.524   5.8641  167.351   8.7039  158.511   7.9355  129.152   3.3696  125.720   3.1560 3.431839 4.616789 
1 1 1    9   18    5 o  103.693   2.5263  107.938   5.2282  108.313   7.6505  107.608   7.1614  103.849   3.6835  103.537   3.4584 0.3121109 5.052554 
1 1 1    9   18    7 o   55.804   4.2048   32.824   4.4136   27.419   7.2703   35.978   5.5542   51.875   7.0076   59.733   4.6491 -7.858795 8.409554 
1 1 1    9   18    9 f  107.332   2.8745  116.847   5.8797  113.063   9.8703  118.929   7.3203  105.861   4.6619  108.803   3.3640 -2.941620 5.748914 
1 1 1    9   18   11 o   66.715   3.7534   42.018   4.7686   55.154   8.4721   35.927   5.7692   73.774   5.7420   59.656   4.8354 14.11723 7.506740 
1 1 1    9   18   13 o   74.949   3.3914   57.842   3.8902   55.237   9.0809   58.428   4.3053   73.613   6.1680   76.284   2.8219 -2.670685 6.782869 
1 1 1    9   18   15 o   97.670   3.0584   97.303   4.4303   95.580   10.832   97.650   4.8549   96.727   5.5995   98.612   2.4616 -1.885643 6.116702 
1 1 1    9   18   17 o   48.168   3.1859   0.0000   0.0000  ?   ?    23.353   3.0691  ?   ?    48.168   3.1859      ?      ? 
1 1 1    9   18   19 o   92.983   3.7134   96.345   4.2171   78.626   12.283   98.712   4.4900   86.829   7.0732   99.136   2.2645 -12.30698 7.426821 
1 1 1    9   18   21 o   29.182   7.0817   8.8608   5.4218   0.0847   9.7802   12.755   6.5145   24.475   10.662   33.890   9.3237 -9.414196 14.16341 
1 1 1    9   18   23 o   33.055   7.5403   12.848   5.8716   3.9098   11.744   15.827   6.7797   28.511   12.025   37.599   9.1006 -9.087505 15.08063 
1 1 1    9   18   25 o   27.063   8.2132   1.3916   8.5495   8.3625   10.718 -10.8003   14.175   30.300   11.976   23.826   11.243 6.474474 16.42650 
1 1 1    9   18   27 o   35.572   7.8644   15.532   5.9264   16.313   10.825   15.198   7.0820   35.605   12.384   35.540   9.6965 0.6457138E-01 15.72885 
1 1 1    9   18   29 o   21.267   6.4785  -1.0711   5.3348  -7.3599   7.2614   6.3037   7.8634   16.591   7.9171   25.943   10.257 -9.351908 12.95707 
1 1 1    9   18   31 o   23.138   7.0550   0.1891   6.0524   9.6240   9.7918  -5.6442   7.6993   28.679   11.412   17.598   8.2984 11.08165 14.11001 
1 1 1    9   18   33 o   17.372   5.8059  -2.4718   4.8533  -5.4827   5.8978   3.8437   8.5417   14.037   6.7952   20.707   9.4159 -6.670058 11.61181 
1 1 1    9   19    0 o   21.530   10.719   7.0107   5.5483   7.0107   5.5483   7.0107   5.5483   21.530   10.719   21.530   10.719 0.000000 0.000000 
1 1 1    9   19    2 o   61.619   5.0484   38.365   6.2216   38.365   6.2216  ?   ?    61.619   5.0484  ?   ?       ?      ? 
1 1 1    9   19    4 o   75.180   3.0604   55.721   4.5515   66.840   7.0721   47.859   5.9467   81.443   4.3418   68.918   4.3143 12.52434 6.120778 
1 1 1    9   19    6 f   41.887   4.9353   18.342   3.9930   15.921   5.7906   20.536   5.5135   38.795   7.7371   44.979   6.1291 -6.183311 9.870590 
1 1 1    9   19    8 o   58.370   4.1187   35.471   4.5653   31.380   7.5135   37.865   5.7481   55.487   6.7705   61.253   4.6922 -5.765457 8.237491 
1 1 1    9   19   10 o   87.291   3.2487   77.147   5.4562   76.492   9.0217   77.525   6.8512   86.870   5.1927   87.711   3.9055 -0.8409729 6.497448 
1 1 1    9   19   12 o   79.948   3.3535   64.856   4.7181   64.806   9.1854   64.873   5.4989   79.655   5.7657   80.241   3.4265 -0.5863342 6.707045 
1 1 1    9   19   14 o   85.250   2.6529   0.0000   0.0000  ?   ?    73.019   4.5232  ?   ?    85.250   2.6529      ?      ? 
1 1 1    9   19   16 o   68.210   2.7816   0.0000   0.0000  ?   ?    46.784   3.7946  ?   ?    68.210   2.7816      ?      ? 
1 1 1    9   19   18 o  113.671   3.0892  128.323   4.7876  135.833   13.185  127.183   5.1383  114.833   5.7410  112.508   2.2835 2.325310 6.178450 
1 1 1    9   19   20 f   81.972   4.0303   72.916   4.1528   64.026   11.926   74.142   4.4300   78.084   7.6365   85.861   2.5798 -7.776863 8.060530 
1 1 1    9   19   22 o   70.295   4.4860   49.633   3.2352   53.228   12.195   49.361   3.3554   70.521   8.6465   70.069   2.3944 0.4520187 8.971950 
1 1 1    9   19   24 o   71.990   6.8779   54.969   9.6552   44.232   12.166   73.233   15.868   63.019   9.6531   80.961   9.8001 -17.94240 13.75587 
1 1 1    9   19   26 o   19.999   6.5067  -3.5502   5.5184   0.1911   9.8911  -5.2410   6.6495   23.369   10.412   16.629   7.8060 6.740374 13.01341 
1 1 1    9   19   28 o   20.668   6.4037  -1.9819   5.8121 -18.3477   10.470   5.3087   6.9878   17.082   8.4280   24.253   9.6436 -7.171259 12.80744 
1 1 1    9   19   30 o   20.898   6.7519  -1.5334   6.4232  -5.9447   9.9457   1.6232   8.4131   19.805   9.3742   21.992   9.7200 -2.187189 13.50387 
1 1 1    9   19   32 o   16.247   5.4620  -4.2814   5.1549   1.4961   6.6682 -12.8617   8.1263   18.266   8.3095   14.228   7.0914 4.038124 10.92410 
1 1 1    9   20    1 f   75.242   2.9959   56.710   4.4937   63.152   6.6411   51.269   6.1031   79.166   4.1944   71.319   4.2787 7.846825 5.991736 
1 1 1    9   20    3 o  100.113   3.8690  100.906   7.7466  100.906   7.7466  ?   ?   100.113   3.8690  ?   ?       ?      ? 
1 1 1    9   20    5 o   43.077   5.8889   19.247   4.7471   18.572   5.8574   20.541   8.1036   42.599   6.8750   43.554   9.5631 -0.9551926 11.77790 
1 1 1    9   20    7 o   80.707   3.9888   65.211   6.3852   56.993   8.4229   76.314   9.7908   74.831   5.6280   86.583   5.6540 -11.75248 7.977587 
1 1 1    9   20    9 o  102.011   3.7988   0.0000   0.0000  ?   ?   105.075   7.7504  ?   ?   102.011   3.7988      ?      ? 
1 1 1    9   20   11 o  141.135   2.6951   0.0000   0.0000  ?   ?   200.171   7.6073  ?   ?   141.135   2.6951      ?      ? 
1 1 1    9   20   13 o   89.150   3.5038   90.402   4.7824   65.760   10.314   97.152   5.3977   79.982   6.4476   98.317   2.7450 -18.33459 7.007598 
1 1 1    9   20   15 o   29.231   6.7170   7.0304   3.4684   13.406   8.9952   5.9170   3.7591   34.777   11.307   23.685   7.2542 11.09178 13.43393 
1 1 1    9   20   17 o   75.136   4.0165   59.282   4.0018   56.335   11.037   59.728   4.2940   73.252   7.5339   77.021   2.7876 -3.769554 8.033038 
1 1 1    9   20   19 o   18.113   6.0668  -7.4156   5.2615  -5.4755   9.5566  -8.2595   6.3027   21.133   9.7345   15.093   7.2433 6.040513 12.13367 
1 1 1    9   20   21 o   18.135   5.9470  -1.1435   3.5610 -10.9086   11.024  -0.0058   3.7627   20.695   9.8303   15.575   6.6958 5.119601 11.89409 
1 1 1    9   20   23 o   39.154   6.5395   17.341   3.5652   16.563   10.550   17.441   3.7880   37.089   12.245   41.219   4.5950 -4.130028 13.07901 
1 1 1    9   20   25 o   33.140   7.7270   13.637   5.7170   11.939   11.020   14.262   6.6873   31.800   12.244   34.479   9.4292 -2.679537 15.45401 
1 1 1    9   20   27 o   28.084   7.4027   9.5193   5.7347   4.0545   10.495   11.845   6.8473   25.386   11.051   30.782   9.8522 -5.395538 14.80534 
1 1 1    9   20   29 o   26.398   7.8558   7.5073   6.6886   11.312   11.681   5.6511   8.1586   28.805   12.063   23.992   10.066 4.813416 15.71161 
1 1 1    9   20   31 o   19.639   6.3744   0.5043   6.0043   9.1209   8.6486  -7.5127   8.3423   23.497   10.127   15.780   7.7440 7.717180 12.74881 
1 1 1    9   21    0 o   33.338   10.073   14.043   5.8464   14.043   5.8464   14.043   5.8464   33.338   10.073   33.338   10.073 0.000000 0.000000 
1 1 1    9   21    2 o   58.412   6.5956   39.257   5.7934   32.165   12.664   41.135   6.5151   53.242   12.155   63.582   5.1235 -10.33962 13.19113 
1 1 1    9   21    4 f   39.029   13.257   16.692   12.365   16.692   12.365  ?   ?    39.029   13.257  ?   ?       ?      ? 
1 1 1    9   21    6 o   38.668   5.8210   18.119   4.5548   6.7635   7.2251   25.608   5.8676   27.330   10.056   50.006   5.8669 -22.67645 11.64199 
1 1 1    9   21    8 o   42.253   5.9362   19.459   4.8239   16.574   7.4709   21.521   6.3173   38.818   9.6519   45.689   6.9133 -6.871635 11.87240 
1 1 1    9   21   10 o   92.949   3.1521   86.466   5.2660   90.130   10.021   85.067   6.1895   94.023   5.3288   91.874   3.3685 2.148949 6.304218 
1 1 1    9   21   12 o   20.384   6.2385  -0.0436   3.9580   2.3807   8.3418  -0.7480   4.4964   24.401   10.205   16.368   7.1784 8.033539 12.47695 
1 1 1    9   21   14 o   37.635   6.0032   17.795   3.8929   10.156   8.4382   19.861   4.3877   31.195   10.926   44.075   4.9775 -12.88015 12.00641 
1 1 1    9   21   16 o   77.364   4.0215   67.344   4.4881   53.005   10.635   70.451   4.9505   71.108   7.4784   83.619   2.9602 -12.51144 8.042951 
1 1 1    9   21   18 o  103.645   3.3577  104.239   4.8644  117.701   13.198  102.122   5.2328  106.558   6.1927  100.732   2.5974 5.826195 6.715332 
1 1 1    9   21   20 f   47.439   6.2726   23.248   4.4810   27.732   10.832   22.323   4.9218   48.375   11.374   46.502   5.2921 1.873001 12.54518 
1 1 1    9   21   22 o   31.481   6.3769   12.332   3.7049   4.5692   10.793   13.369   3.9446   27.189   11.501   35.774   5.5133 -8.584707 12.75385 
1 1 1    9   21   24 o   53.810   5.8201   31.458   3.7878   33.764   11.226   31.161   4.0238   52.404   11.055   55.216   3.6437 -2.811859 11.64027 
1 1 1    9   21   26 o   21.205   6.2233   3.6515   2.7859   0.3328   11.124   3.8736   2.8776   23.429   10.678   18.982   6.3952 4.447010 12.44654 
1 1 1    9   21   28 o   24.542   7.2999   5.5786   5.7162   11.208   10.182   2.9881   6.9073   28.139   11.465   20.946   9.0394 7.193584 14.59985 
1 1 1    9   21   30 o   21.104   6.8108   4.4356   6.3901   4.6065   9.4993   4.2943   8.6362   21.326   9.7737   20.882   9.4879 0.4441528 13.62152 
1 1 1    9   22    1 o   50.303   4.9457   26.421   4.6328   37.318   6.8716   17.341   6.2728   60.458   5.6830   40.149   8.0958 20.30879 9.891380 
1 1 1    9   22    3 o   74.367   3.4129   56.128   5.0749   57.652   7.2696   54.680   7.0879   75.352   4.8238   73.382   4.8294 1.969765 6.825842 
1 1 1    9   22    5 o   38.832   6.2301   17.137   4.8963   10.322   7.5008   22.196   6.4633   31.331   10.325   46.332   6.9750 -15.00085 12.46026 
1 1 1    9   22    7 o   45.239   5.6005   21.502   4.8569   23.182   7.7586   20.419   6.2283   46.144   8.7248   44.335   7.0241 1.808704 11.20090 
1 1 1    9   22    9 o   65.870   4.4221   45.219   5.6326   43.562   9.1107   46.244   7.1663   64.584   7.0534   67.156   5.3356 -2.571747 8.844110 
1 1 1    9   22   11 o   55.386   4.7336   31.124   4.7052   33.743   9.0268   30.146   5.5134   56.491   7.9896   54.280   5.0787 2.211166 9.467124 
1 1 1    9   22   13 f   26.259   6.0765   7.4740   4.1393  -3.0531   8.4282   10.820   4.7519   20.997   9.4734   31.521   7.6125 -10.52320 12.15306 
1 1 1    9   22   15 o   34.012   6.0396   15.238   4.0335   4.0241   9.1570   17.937   4.4929   26.265   10.815   41.760   5.3794 -15.49483 12.07922 
1 1 1    9   22   17 o   46.305   6.2825   26.018   4.5552   19.134   9.8171   27.906   5.1423   40.415   11.559   52.194   4.9261 -11.77969 12.56503 
1 1 1    9   22   19 o   53.885   5.2011   26.240   3.9008   38.345   11.159   24.555   4.1635   58.757   9.4956   49.013   4.2473 9.743500 10.40226 
1 1 1    9   22   21 o   26.835   7.0713   5.2355   3.7441   13.839   10.220   3.9019   4.0238   33.367   11.990   20.304   7.4996 13.06246 14.14256 
1 1 1    9   22   23 o   29.357   7.7108   9.5514   6.1283   4.8212   10.797   11.800   7.4436   27.129   11.490   31.585   10.286 -4.455906 15.42154 
1 1 1    9   22   25 o   19.346   6.3021  -1.2376   3.4891   3.5438   10.456  -1.8367   3.7012   25.224   11.005   13.468   6.1440 11.75514 12.60423 
1 1 1    9   22   27 o   18.497   5.6487   2.3969   3.0100  -9.5597   10.834   3.3969   3.1333   18.858   9.1495   18.136   6.6269 0.7217484 11.29735 
1 1 1    9   22   29 o   18.767   8.5686   0.0000   0.0000  ?   ?    0.6404   7.2241  ?   ?    18.767   8.5686      ?      ? 
1 1 1    9   23    0 o   35.450   10.840   16.129   6.7003   16.129   6.7003   16.129   6.7003   35.450   10.840   35.450   10.840 0.000000 0.000000 
1 1 1    9   23    2 o   54.178   5.0063   30.143   5.3644   34.355   8.3837   27.222   6.9805   57.246   7.3225   51.111   6.8288 6.134434 10.01258 
1 1 1    9   23    4 o   25.759   6.9555   4.6739   4.9740   9.1501   8.0625   1.9236   6.3200   29.992   10.662   21.526   8.9348 8.466782 13.91109 
1 1 1    9   23    6 o   55.404   4.9627   32.473   5.3632   29.860   8.3528   34.306   6.9959   53.185   7.8526   57.622   6.0705 -4.436981 9.925419 
1 1 1    9   23    8 o   31.715   7.0819   9.6279   5.3026   17.246   8.2540   4.2744   6.9194   39.035   10.387   24.396   9.6289 14.63988 14.16372 
1 1 1    9   23   10 o   26.557   7.0648   5.9430   5.3324   1.4021   8.2812   9.1593   6.9696   23.586   10.029   29.528   9.9528 -5.942015 14.12968 
1 1 1    9   23   12 o   30.219   7.9876   6.0730   6.8596  -0.7164   8.8261   16.430   10.901   22.734   10.013   37.703   12.447 -14.96919 15.97516 
1 1 1    9   23   14 o   21.372   6.6503  -0.5290   5.2581  -0.9483   9.0241  -0.3136   6.4700   22.852   10.088   19.893   8.6684 2.959829 13.30062 
1 1 1    9   23   16 o   41.592   6.1843   23.646   4.3051   11.033   9.2843   27.101   4.8591   31.816   11.429   51.369   4.7296 -19.55303 12.36863 
1 1 1    9   23   18 o   58.420   5.0228   31.085   4.1880   45.674   11.621   28.908   4.4897   63.773   9.1116   53.067   4.2302 10.70587 10.04568 
1 1 1    9   23   20 o   85.626   3.9696   72.611   5.0224   84.755   12.739   70.375   5.4651   88.141   7.2263   83.111   3.2878 5.029640 7.939119 
1 1 1    9   23   22 o   20.909   6.3474   2.5071   3.9554  -2.2850   10.249   3.3458   4.2876   22.145   10.150   19.674   7.6243 2.471121 12.69484 
1 1 1    9   23   24 o   47.498   6.6348   28.584   4.2516   24.262   11.330   29.292   4.5868   41.879   12.548   53.117   4.3176 -11.23834 13.26966 
1 1 1    9   23   26 o   20.143   6.5318  -2.3259   5.3705   7.5347   9.9825  -6.3425   6.3711   25.333   10.899   14.953   7.2021 10.37972 13.06355 
1 1 1    9   24    1 f   27.673   6.7993   7.3154   4.7623   3.9579   6.6408   10.870   6.8333   23.812   9.4221   31.535   9.8054 -7.723627 13.59862 
1 1 1    9   24    3 o   74.179   4.1409   57.234   5.9982   53.680   9.3867   59.686   7.7980   71.955   6.5226   76.402   5.1033 -4.446419 8.281750 
1 1 1    9   24    5 o   34.131   6.6273   13.603   5.3150   3.3638   8.4883   20.206   6.8168   25.219   10.403   43.044   8.2129 -17.82516 13.25453 
1 1 1    9   24    7 o   42.931   7.2302   21.531   6.6154   30.225   9.0054   11.339   9.7501   53.128   8.4752   32.734   11.716 20.39450 14.46044 
1 1 1    9   24    9 o   42.236   6.2889   22.995   5.1611   9.2150   8.8139   30.186   6.3667   30.410   11.114   54.061   5.8885 -23.65086 12.57789 
1 1 1    9   24   11 o   43.236   6.2282   17.773   4.7689   29.147   9.3839   13.812   5.5373   51.065   9.5423   35.406   8.0065 15.65855 12.45632 
1 1 1    9   24   13 o   27.041   7.0173   5.1285   4.5945   13.039   9.0053   2.3449   5.3421   33.694   11.313   20.387   8.3051 13.30652 14.03451 
1 1 1    9   24   15 o   49.476   5.9570   29.891   4.6487   22.130   9.3905   32.411   5.3503   42.889   10.917   56.063   4.7717 -13.17435 11.91408 
1 1 1    9   24   17 o   19.679   6.1275   0.9787   4.0663  -5.7361   9.8390   2.3618   4.4654   20.472   9.5893   18.885   7.6310 1.586220 12.25505 
1 1 1    9   24   19 o   61.093   5.4598   42.111   4.4023   39.425   11.418   42.580   4.7713   57.630   10.275   64.555   3.6955 -6.924911 10.91958 
1 1 1    9   24   21 o   25.226   6.7056   7.1609   4.0720   4.1331   10.130   7.7444   4.4471   24.849   10.837   25.603   7.9000 -0.7535000 13.41117 
1 1 1    9   24   23 o   41.686   12.391   27.377   11.078   27.377   11.078  ?   ?    41.686   12.391  ?   ?       ?      ? 
1 1 1    9   24   25 o   28.346   7.1886   0.0000   0.0000  ?   ?    10.429   4.0831  ?   ?    28.346   7.1886      ?      ? 
1 1 1    9   25    0 o   70.560   5.9880   51.672   8.3333   51.672   8.3333   51.672   8.3333   70.560   5.9880   70.560   5.9880 0.000000 0.000000 
1 1 1    9   25    2 o   36.756   7.2924   15.629   5.6431   12.455   8.7893   17.855   7.3604   33.594   11.177   39.918   9.3699 -6.323895 14.58481 
1 1 1    9   25    4 o   47.768   6.2968   23.010   5.7306   36.762   9.5279   15.216   7.1730   58.809   8.1006   36.726   9.6424 22.08326 12.59351 
1 1 1    9   25    6 o   43.656   7.2792   21.657   6.7084   12.187   9.3931   31.517   9.5841   33.312   11.541   54.000   8.8742 -20.68782 14.55837 
1 1 1    9   25    8 o   48.335   6.3843   26.398   5.9192   22.905   9.0052   29.055   7.8542   44.452   10.319   52.219   7.5205 -7.766972 12.76858 
1 1 1    9   25   10 o   21.603   6.4202   1.4025   4.9160  -5.1836   8.5003   4.7124   6.0260   19.655   9.1020   23.550   9.0569 -3.894501 12.84032 
1 1 1    9   25   12 o   16.897   5.7061  -6.9056   4.7092  -5.1880   8.8226  -7.5899   5.5688   19.873   9.2295   13.922   6.7122 5.950894 11.41218 
1 1 1    9   25   14 o  109.686   3.4468  128.838   6.8094  116.979   12.386  133.975   8.1518  104.922   5.9025  114.450   3.5613 -9.528557 6.893661 
1 1 1    9   25   16 o   34.216   7.2967   14.435   5.8680   7.2281   9.0815   19.600   7.6886   27.711   11.002   40.721   9.5883 -13.01033 14.59345 
1 1 1    9   25   18 o   24.511   6.8487   5.6485   3.9898   7.0415   10.155   5.3942   4.3387   26.813   11.239   22.209   7.8291 4.603991 13.69737 
1 1 1    9   25   20 o   26.597   6.8171   7.9221   4.0835   5.0812   10.371   8.4433   4.4424   26.207   11.186   26.987   7.7943 -0.7797775 13.63412 
1 1 1    9   25   22 o   63.968   5.2466   45.024   4.7048   52.225   12.320   43.794   5.0907   63.339   9.7252   64.596   3.9404 -1.257633 10.49311 
1 1 1    9   25   24 o   22.892   8.0287   0.0000   0.0000  ?   ?    7.0121   4.5577  ?   ?    22.892   8.0287      ?      ? 
1 1 1    9   26    1 o   30.499   7.0542   9.5728   5.6554   1.1896   8.3471   16.687   7.6893   23.102   9.9530   37.895   9.9991 -14.79347 14.10830 
1 1 1    9   26    3 o   42.395   7.1710   20.621   5.9744   23.915   9.0759   18.101   7.9365   45.342   10.248   39.448   10.033 5.894093 14.34191 
1 1 1    9   26    5 o   28.576   11.076   0.0000   0.0000  ?   ?    7.6558   9.0491  ?   ?    28.576   11.076      ?      ? 
1 1 1    9   26    7 o   19.513   6.2546  -3.1851   5.4338  -8.4575   8.3053   0.7610   7.1851   17.790   8.4837   21.237   9.1928 -3.447088 12.50918 
1 1 1    9   26    9 o   25.608   7.2953   5.6092   5.7261   6.1459   8.5071   5.1646   7.7427   26.288   10.570   24.927   10.058 1.361309 14.59057 
1 1 1    9   26   11 o   18.106   5.8285  -2.6200   4.7234  -9.1191   8.1844   0.6257   5.7838   17.148   8.2355   19.063   8.2499 -1.915825 11.65693 
1 1 1    9   26   13 o  109.937   3.2995  127.090   6.3375  120.478   12.256  129.504   7.4042  107.029   5.7257  112.846   3.2807 -5.816811 6.598990 
1 1 1    9   26   15 o   37.550   6.3865   19.240   4.5409   11.626   9.3432   21.595   5.1957   30.302   11.381   44.798   5.7991 -14.49577 12.77299 
1 1 1    9   26   17 o   43.789   6.4234   18.147   4.5002   32.363   10.614   15.031   4.9690   50.972   10.747   36.607   7.0381 14.36492 12.84686 
1 1 1    9   26   19 f   14.442   6.6303   0.0000   0.0000  ?   ?   -1.8151   4.3929  ?   ?    14.442   6.6303      ?      ? 
1 1 1    9   26   21 o   56.298   4.4569   0.0000   0.0000  ?   ?    34.813   5.0182  ?   ?    56.298   4.4569      ?      ? 
1 1 1    9   27    0 o   27.879   14.359   13.722   10.131   13.722   10.131   13.722   10.131   27.879   14.359   27.879   14.359 0.000000 0.000000 
1 1 1    9   27    2 o   31.150   8.6288   11.049   7.6071   11.735   9.1876   9.5535   13.565   31.286   11.356   31.014   12.995 0.2726364 17.25756 
1 1 1    9   27    6 o   31.973   7.5776   12.460   5.8122   9.6367   8.8665   14.587   7.6965   29.418   11.079   34.529   10.341 -5.111382 15.15528 
1 1 1    9   27    8 o   50.108   5.7004   25.321   5.3088   41.171   9.1463   17.268   6.5194   61.518   7.4339   38.698   8.6437 22.81913 11.40072 
1 1 1    9   27   10 o   31.919   7.0106   12.719   5.0596   8.5785   8.8321   14.741   6.1729   28.400   10.956   35.439   8.7501 -7.039455 14.02121 
1 1 1    9   27   12 o   45.275   6.6276   27.318   5.2700   20.792   9.9998   29.828   6.2010   38.198   11.859   52.352   5.9224 -14.15362 13.25517 
1 1 1    9   27   14 o   54.375   5.3974   0.0000   0.0000  ?   ?    31.204   5.8697  ?   ?    54.375   5.3974      ?      ? 
1 1 1    9   27   16 o   56.349   4.8185   0.0000   0.0000  ?   ?    34.138   5.4303  ?   ?    56.349   4.8185      ?      ? 
1 1 1    9   27   18 o   28.870   7.1709   11.321   4.4458   14.850   10.464   10.544   4.9110   29.418   11.766   28.321   8.2002 1.097061 14.34189 
1 1 1    9   27   20 o   36.210   7.9976   22.016   6.5398   19.951   10.732   23.236   8.2481   32.839   12.224   39.581   10.316 -6.741669 15.99520 
1 1 1    9   28    1 o   31.056   7.6167   10.595   6.2968   3.5084   8.8116   17.991   9.0016   24.430   10.365   37.682   11.163 -13.25150 15.23331 
1 1 1    9   28    3 o   40.618   10.446   0.0000   0.0000  ?   ?    20.609   8.5327  ?   ?    40.618   10.446      ?      ? 
1 1 1    9   28    5 o   40.326   7.3637   20.902   5.9196   20.487   9.3773   21.178   7.6326   39.121   11.333   41.531   9.4059 -2.410927 14.72749 
1 1 1    9   28    7 o   35.484   7.1933   16.869   5.3455   14.944   9.0773   17.891   6.6140   32.860   11.349   38.109   8.8414 -5.248558 14.38656 
1 1 1    9   28    9 o   36.223   7.8973   17.178   6.4255   13.730   9.3595   20.252   8.8370   32.693   11.502   39.753   10.825 -7.060299 15.79463 
1 1 1    9   28   11 o   62.251   4.8803   43.284   5.5292   42.615   10.010   43.577   6.6331   60.513   8.2707   63.988   5.1831 -3.474308 9.760552 
1 1 1    9   28   13 o   39.065   6.4278   21.625   4.9186   14.537   8.9317   24.711   5.8926   31.282   11.212   46.848   6.2890 -15.56614 12.85560 
1 1 1    9   28   15 o   45.810   6.5681   24.924   5.0543   36.343   10.826   21.742   5.7153   48.640   11.329   42.980   6.6488 5.659576 13.13619 
1 1 1    9   28   17 o   31.162   7.5447   11.824   4.7250   26.793   10.796   8.2781   5.2550   37.878   12.387   24.446   8.6164 13.43206 15.08940 
1 1 1    9   29    0 o   15.722   10.554  -0.9238   9.0301  -0.9238   9.0301  -0.9238   9.0301   15.722   10.554   15.722   10.554 0.000000 0.000000 
1 1 1    9   29    2 o   31.442   8.1089   12.144   6.8354   7.8303   9.6830   16.428   9.6504   27.699   11.219   35.184   11.712 -7.485207 16.21781 
1 1 1    9   29    4 o   49.970   6.6437   29.937   6.4711   35.627   9.9176   25.719   8.5393   54.574   9.0863   45.366   9.6951 9.208138 13.28746 
1 1 1    9   29    6 o   24.728   7.0327   7.0238   5.2327   6.7875   8.7073   7.1574   6.5467   24.950   10.430   24.505   9.4368 0.4443207 14.06542 
1 1 1    9   29    8 o   28.689   6.3744   10.943   5.2155  -1.5579   8.6580   18.062   6.5340   19.840   9.1869   37.537   8.8393 -17.69742 12.74884 
1 1 1    9   29   10 o   27.639   7.5462   10.693   5.9643   9.0517   8.6378   12.189   8.2455   26.249   10.611   29.029   10.733 -2.779793 15.09235 
1 1 1    9   29   12 o   17.741   5.7265  -0.3878   5.0088 -12.1245   9.0921   4.7260   6.0016   15.312   7.6134   20.170   8.5560 -4.857751 11.45295 
1 1 1    9   29   14 o   22.747   6.7447   6.1247   5.0091   4.0657   9.6590   6.8821   5.8584   22.384   10.118   23.110   8.9212 -0.7257118 13.48943 
1 1 1    9   30    1 o   25.886   7.4091   7.4977   6.5213  -0.4178   9.1826   15.552   9.2628   20.456   9.4680   31.316   11.399 -10.86031 14.81815 
1 1 1    9   30    3 o   29.976   7.7454   13.474   6.4166   7.0017   8.7119   21.148   9.4864   24.050   10.259   35.903   11.607 -11.85226 15.49075 
1 1 1    9   30    5 o   24.222   7.1118   2.8227   6.7755 -11.6823   9.1408   20.510   10.094   15.737   7.7910   32.707   11.900 -16.97033 14.22351 
1 1 1    9   30    7 f   18.842   6.3136  -1.5270   5.9723   6.9435   10.075  -6.1160   7.4157   22.317   10.169   15.366   7.4864 6.950434 12.62729 
1 1 1    9   30    9 o   23.958   7.1972   7.3763   5.8311   10.262   9.6285   5.7050   7.3277   25.711   10.868   22.204   9.4380 3.506741 14.39434 
1 1 1   10    0    0 o  548.101   5.8435  3005.89   64.040  3005.89   64.040  3005.89   64.040  548.101   5.8435  548.101   5.8435 0.000000 0.000000 
1 1 1   10    0    2 o  367.477   2.9287  1350.82   21.522  1350.82   21.522  1350.82   21.522  367.477   2.9287  367.477   2.9287 0.000000 0.000000 
1 1 1   10    0    4 o  314.352   2.5950  988.489   16.312  988.489   16.312  988.489   16.312  314.352   2.5950  314.352   2.5950 0.000000 0.000000 
1 1 1   10    0    6 o  149.224   1.8323  222.793   5.4665  222.793   5.4665  222.793   5.4665  149.224   1.8323  149.224   1.8323 0.000000 0.000000 
1 1 1   10    0    8 o  480.602   3.6861  2310.98   35.426  2310.98   35.426  2310.98   35.426  480.602   3.6861  480.602   3.6861 0.000000 0.000000 
1 1 1   10    0   10 o  209.874   2.0536  440.652   8.6183  440.652   8.6183  440.652   8.6183  209.874   2.0536  209.874   2.0536 0.000000 0.000000 
1 1 1   10    0   12 o  337.386   2.7871  1138.75   18.803  1138.75   18.803  1138.75   18.803  337.386   2.7871  337.386   2.7871 0.000000 0.000000 
1 1 1   10    0   14 o  303.366   3.6631  921.068   22.218  921.068   22.218  921.068   22.218  303.366   3.6631  303.366   3.6631 0.000000 0.000000 
1 1 1   10    0   16 o   84.989   4.3185   72.846   7.3003   72.846   7.3003   72.846   7.3003   84.989   4.3185   84.989   4.3185 0.000000 0.000000 
1 1 1   10    0   18 o  150.504   2.4207  226.786   7.2824  226.786   7.2824  226.786   7.2824  150.504   2.4207  150.504   2.4207 0.000000 0.000000 
1 1 1   10    0   20 o  129.065   2.8555  166.962   7.3629  166.962   7.3629  166.962   7.3629  129.065   2.8555  129.065   2.8555 0.000000 0.000000 
1 1 1   10    0   22 o   9.8132   6.6673  -1.6594   3.7824  -1.6594   3.7824  -1.6594   3.7824   9.8132   6.6673   9.8132   6.6673 0.000000 0.000000 
1 1 1   10    0   24 o   79.790   3.2482   64.114   5.1649   64.114   5.1649   64.114   5.1649   79.790   3.2482   79.790   3.2482 0.000000 0.000000 
1 1 1   10    0   26 o   20.596   10.673   6.4157   5.6159   6.4157   5.6159   6.4157   5.6159   20.596   10.673   20.596   10.673 0.000000 0.000000 
1 1 1   10    0   28 o  134.192   3.7864  181.362   10.144  181.362   10.144  181.362   10.144  134.192   3.7864  134.192   3.7864 0.000000 0.000000 
1 1 1   10    0   30 o   30.412   11.224   12.830   6.3016   12.830   6.3016   12.830   6.3016   30.412   11.224   30.412   11.224 0.000000 0.000000 
1 1 1   10    0   32 o   83.292   4.9676   70.938   8.2141   70.938   8.2141   70.938   8.2141   83.292   4.9676   83.292   4.9676 0.000000 0.000000 
1 1 1   10    0   34 o   71.022   6.0632   52.633   8.4920   52.633   8.4920   52.633   8.4920   71.022   6.0632   71.022   6.0632 0.000000 0.000000 
1 1 1   10    0   36 o   28.441   12.286   12.660   7.1443   12.660   7.1443   12.660   7.1443   28.441   12.286   28.441   12.286 0.000000 0.000000 
1 1 1   10    0   38 o   17.846   11.774   1.2865   10.374   1.2865   10.374   1.2865   10.374   17.846   11.774   17.846   11.774 0.000000 0.000000 
1 1 1   10    1    1 o  421.742   2.3184  1778.29   19.547  1810.65   28.129  1748.07   27.183  425.450   3.3059  418.035   3.2513 7.414398 4.636786 
1 1 1   10    1    3 o  453.523   2.4684  2057.64   22.390  2056.60   31.647  2058.67   31.681  453.409   3.4899  453.637   3.4919 -0.2278748 4.936846 
1 1 1   10    1    5 o  114.721   1.4083  131.024   3.2090  126.766   4.2646  136.583   4.8723  112.583   1.8940  116.859   2.0847 -4.276543 2.816563 
1 1 1   10    1    7 o  159.652   1.3879  254.587   4.4041  251.905   5.8940  257.978   6.6268  158.702   1.8569  160.601   2.0631 -1.898834 2.775728 
1 1 1   10    1    9 o  197.683   1.4074  390.243   5.5582  403.621   8.0987  378.332   7.6422  200.880   2.0158  194.486   1.9647 6.393768 2.814878 
1 1 1   10    1   11 o  299.248   1.8027  895.741   10.788  900.436   15.376  891.189   15.140  300.020   2.5626  298.476   2.5362 1.543274 3.605421 
1 1 1   10    1   13 o   82.921   1.7889   69.831   2.9158   76.256   3.9006   61.693   4.3897   87.314   2.2337   78.529   2.7950 8.784264 3.577867 
1 1 1   10    1   15 o  290.186   2.4775  842.818   14.378  844.397   20.287  841.226   20.381  290.460   3.4923  289.913   3.5151 0.5475159 4.954955 
1 1 1   10    1   17 o  131.633   1.6791  173.569   4.4136  177.566   6.1182  169.232   6.3733  133.217   2.2963  130.048   2.4504 3.168991 3.358162 
1 1 1   10    1   19 o   92.669   1.9078   85.787   3.5243   83.649   4.7685   88.361   5.2318   91.404   2.6085   93.935   2.7848 -2.531364 3.815685 
1 1 1   10    1   21 o  123.312   1.7716  151.977   4.3608  148.018   5.9537  156.560   6.4052  121.586   2.4484  125.037   2.5613 -3.451462 3.543267 
1 1 1   10    1   23 o   29.224   5.6382   7.7252   3.2589   5.3282   3.9063   13.213   5.9105   23.163   7.4442   35.286   8.4699 -12.12298 11.27633 
1 1 1   10    1   25 o  125.951   1.9587  159.125   4.9329  159.062   6.9006  159.192   7.0544  125.930   2.7398  125.973   2.8000 -0.4307556E-01 3.917469 
1 1 1   10    1   27 o  172.548   3.4227  299.979   11.812  299.979   11.812  ?   ?   172.548   3.4227  ?   ?       ?      ? 
1 1 1   10    1   29 o  148.750   2.6522  223.454   7.8893  219.858   11.063  227.175   11.253  147.533   3.7495  149.967   3.7520 -2.434006 5.304320 
1 1 1   10    1   31 o   87.778   4.6925   79.906   8.2321   78.575   11.392   81.362   11.909   87.058   6.5428   88.498   6.7284 -1.440125 9.385055 
1 1 1   10    1   33 o   25.063   6.8225   4.9825   4.9143   2.6504   7.0749   7.1569   6.8313   23.025   9.4980   27.102   9.7965 -4.076923 13.64495 
1 1 1   10    1   35 o   34.852   7.0095   14.222   5.1940   10.800   7.0354   18.321   7.7005   30.468   9.9997   39.235   9.8255 -8.766912 14.01908 
1 1 1   10    1   37 o   53.976   8.2502   37.196   8.6180   34.554   11.582   40.474   12.899   52.012   11.444   55.940   11.887 -3.927765 16.50039 
1 1 1   10    1   39 o   19.428   6.3229  -0.4982   5.2592   0.5636   6.0988  -3.5775   10.386   18.451   8.1998   20.406   9.6272 -1.955124 12.64589 
1 1 1   10    2    0 o  508.085   3.8599  2582.54   39.218  2582.54   39.218  2582.54   39.218  508.085   3.8599  508.085   3.8599 0.000000 0.000000 
1 1 1   10    2    2 o  807.027   5.1722  6485.22   78.064  6415.46   94.623  6633.89  138.135  800.514   5.9101  813.540   8.4898 -13.02606 10.34436 
1 1 1   10    2    4 o  276.202   1.6747  762.730   9.2491  749.544   12.908  776.643   13.259  273.750   2.3576  278.654   2.3792 -4.904083 3.349461 
1 1 1   10    2    6 o  155.527   1.3919  242.510   4.3113  249.027   5.8799  234.932   6.3402  157.794   1.8632  153.260   2.0684 4.533417 2.783842 
1 1 1   10    2    8 o   65.279   2.0767   42.504   2.7043   40.957   3.6693   44.343   4.0010   63.984   2.8674   66.574   3.0049 -2.590786 4.153469 
1 1 1   10    2   10 o   17.188   4.6775   1.6604   2.3924   3.3674   3.1300  -0.7380   3.7101   19.309   6.6648   15.067   6.5649 4.241784 9.355072 
1 1 1   10    2   12 o  481.412   2.6314  2319.20   25.336  2314.83   35.833  2323.56   35.828  480.958   3.7252  481.866   3.7177 -0.9075623 5.262899 
1 1 1   10    2   14 o  150.810   1.5031  227.501   4.4986  227.476   6.7967  227.520   6.0014  150.800   2.2535  150.820   1.9896 -0.1956177E-01 3.006142 
1 1 1   10    2   16 o   72.222   2.0657   51.126   2.9485   45.439   3.8274   59.428   4.6245   67.384   2.8400   77.059   3.0006 -9.674698 4.131479 
1 1 1   10    2   18 o  147.686   1.6924  217.925   4.9714  214.829   6.6665  221.803   7.4618  146.512   2.2751  148.859   2.5063 -2.346741 3.384897 
1 1 1   10    2   20 o  138.354   2.8592  191.258   6.4559  190.673   7.2639  193.456   14.085  137.986   2.6321  138.722   5.0766 -0.7353821 5.718395 
1 1 1   10    2   22 o  313.991   2.2853  988.193   14.336  971.516   19.749  1006.77   20.842  311.211   3.1729  316.770   3.2898 -5.559235 4.570615 
1 1 1   10    2   24 o  161.376   1.8420  261.085   5.9286  260.372   8.0832  261.915   8.7217  161.154   2.5079  161.599   2.6986 -0.4444122 3.684009 
1 1 1   10    2   26 o   70.833   2.8771   50.573   3.9941   50.521   5.1583   50.651   6.3117   70.845   3.6406   70.821   4.4561 0.2388763E-01 5.754136 
1 1 1   10    2   28 o   67.724   3.3055   47.445   4.3303   50.771   5.5864   42.440   6.8540   70.895   3.9399   64.554   5.3088 6.341293 6.611073 
1 1 1   10    2   30 o   32.669   6.7008   11.726   4.6453   13.835   6.8526   9.9326   6.3187   35.150   9.5151   30.188   9.4374 4.961172 13.40159 
1 1 1   10    2   32 o   99.883   3.2807  101.883   6.5496  101.997   9.4304  101.776   9.1033   99.901   4.7199   99.865   4.5578 0.3617096E-01 6.561316 
1 1 1   10    2   34 o   68.395   5.2754   49.629   6.7467   49.032   8.2029   50.877   11.861   68.540   5.9840   68.250   8.6896 0.2901611 10.55070 
1 1 1   10    2   36 o   27.524   7.5279   7.3999   5.4533   6.8351   6.4321   8.8438   10.284   25.649   9.4802   29.400   11.696 -3.751617 15.05572 
1 1 1   10    2   38 o   57.195   5.6489   34.698   5.9151   31.819   6.9725   42.088   11.172   54.304   6.4200   60.087   9.2965 -5.783691 11.29783 
1 1 1   10    2   40 f   22.453   6.5576   5.7234   4.0673   4.0022   4.5933   11.974   8.7533   18.952   7.7075   25.953   10.611 -7.001707 13.11526 
1 1 1   10    3    1 o  173.792   1.3653  302.076   4.7454  302.031   6.6907  302.121   6.7315  173.779   1.9251  173.805   1.9365 -0.2549744E-01 2.730562 
1 1 1   10    3    3 o  364.460   2.4910  1332.16   17.253  1339.36   21.334  1318.54   29.331  365.914   2.9152  363.005   4.0400 2.908936 4.981926 
1 1 1   10    3    5 f   94.103   1.7090   88.147   3.0746   87.138   3.8123   90.026   5.2003   93.339   2.0422   94.867   2.7408 -1.527130 3.417980 
1 1 1   10    3    7 o  270.605   1.8193  731.589   9.7135  726.904   12.714  738.158   15.054  269.573   2.3582  271.637   2.7711 -2.064117 3.638671 
1 1 1   10    3    9 o  203.800   1.4356  415.517   5.8503  408.854   8.3017  422.091   8.2459  202.176   2.0531  205.424   2.0070 -3.247833 2.871116 
1 1 1   10    3   11 f  137.674   1.4851  190.875   4.0365  180.824   6.1335  198.554   5.3612  134.453   2.2809  140.896   1.9025 -6.443283 2.970212 
1 1 1   10    3   13 o   56.267   2.0710   31.671   2.3297   31.554   3.2469   31.795   3.3447   56.160   2.8907   56.374   2.9666 -0.2134361 4.142097 
1 1 1   10    3   15 o  348.505   3.5823  1217.93   23.145  1219.47   27.924  1214.55   41.370  348.990   4.0007  348.021   5.9435 0.9681702 7.164605 
1 1 1   10    3   17 o  154.745   2.0404  239.566   5.8235  239.359   6.9925  240.034   10.521  154.665   2.2605  154.824   3.3976 -0.1587830 4.080881 
1 1 1   10    3   19 f   80.116   2.0026   64.273   3.1454   64.227   4.0638   64.341   4.9677   80.092   2.5369   80.139   3.0994 -0.4723358E-01 4.005270 
1 1 1   10    3   21 o  174.335   1.7509  304.349   6.0865  304.137   8.2909  304.598   8.9636  174.279   2.3786  174.391   2.5700 -0.1124878 3.501796 
1 1 1   10    3   23 o  246.913   2.0166  611.195   9.9479  609.642   13.744  612.903   14.417  246.599   2.7867  247.228   2.9157 -0.6291809 4.033280 
1 1 1   10    3   25 o  139.422   1.8833  194.038   5.2107  188.031   6.9040  201.989   7.9430  136.947   2.5207  141.896   2.7989 -4.949173 3.766618 
1 1 1   10    3   27 o   21.573   5.7760   3.6481   3.4218   4.1763   5.0068   3.1851   4.6874   22.371   8.3450   20.775   7.9882 1.596012 11.55207 
1 1 1   10    3   29 o   80.785   3.4167   66.081   5.5009   74.324   8.0906   58.994   7.5016   85.474   4.7328   76.096   4.9290 9.377899 6.833360 
1 1 1   10    3   31 o   41.228   8.3716   18.564   6.6625   18.564   6.6625  ?   ?    41.228   8.3716  ?   ?       ?      ? 
1 1 1   10    3   33 o   67.801   5.2550   47.992   6.6174   47.014   7.9769   50.150   11.851   67.369   5.9203   68.233   8.6840 -0.8641052 10.51007 
1 1 1   10    3   35 o   57.625   6.0770   38.024   6.1589   38.807   7.4026   36.261   11.101   60.416   6.1264   54.834   10.497 5.581985 12.15404 
1 1 1   10    3   37 o   48.684   6.5711   28.645   5.3841   28.884   6.2285   27.937   10.709   51.724   6.0209   45.644   11.682 6.080082 13.14230 
1 1 1   10    3   39 o   54.752   5.4368   26.433   5.0322   19.224   5.5835   57.628   11.614   40.948   6.8178   68.556   8.4708 -27.60744 10.87368 
1 1 1   10    4    0 o  496.496   3.7857  2466.21   37.587  2466.21   37.587  2466.21   37.587  496.496   3.7857  496.496   3.7857 0.000000 0.000000 
1 1 1   10    4    2 o  533.244   2.8591  2845.20   30.490  2859.60   43.412  2831.19   42.834  534.574   4.0604  531.914   4.0264 2.659241 5.718261 
1 1 1   10    4    4 o  121.465   1.4277  147.170   3.4439  144.373   4.5850  150.791   5.2166  120.146   1.9081  122.785   2.1243 -2.639267 2.855413 
1 1 1   10    4    6 o  345.416   2.1574  1186.77   14.641  1158.07   18.897  1229.85   23.155  340.238   2.7771  350.594   3.3023 -10.35599 4.314764 
1 1 1   10    4    8 o  530.160   3.0685  2818.81   32.293  2771.72   48.522  2856.26   43.267  526.140   4.6111  534.181   4.0498 -8.041199 6.137067 
1 1 1   10    4   10 o  210.876   1.4849  444.828   6.2562  443.928   9.0457  445.653   8.6621  210.671   2.1469  211.082   2.0518 -0.4112244 2.969700 
1 1 1   10    4   12 o  252.692   1.6393  638.710   8.2808  638.780   11.898  638.644   11.532  252.705   2.3542  252.680   2.2819 0.2473450E-01 3.278613 
1 1 1   10    4   14 o  234.702   2.2316   0.0000   0.0000  ?   ?   551.041   10.475  ?   ?   234.702   2.2316      ?      ? 
1 1 1   10    4   16 o  253.709   2.3123  639.693   11.239  660.528   18.969  628.423   13.951  256.832   3.6929  250.586   2.7837 6.245438 4.624559 
1 1 1   10    4   18 o   96.011   1.7719   90.045   3.2804   84.388   4.0701  100.533   5.5416   91.824   2.2163  100.199   2.7653 -8.375755 3.543810 
1 1 1   10    4   20 o  155.076   2.5150  240.796   7.8003  240.796   7.8003  ?   ?   155.076   2.5150  ?   ?       ?      ? 
1 1 1   10    4   22 o  250.506   2.0075  629.199   10.053  652.212   14.218  606.194   14.216  255.098   2.7868  245.914   2.8904 9.184921 4.015096 
1 1 1   10    4   24 o  170.195   1.8492  290.418   6.2522  290.014   8.3694  290.928   9.4049  170.088   2.4603  170.302   2.7612 -0.2134399 3.698326 
1 1 1   10    4   26 o   52.057   3.8164   29.341   3.5728   32.373   4.3509   23.062   6.2605   56.665   3.8391   47.450   6.5970 9.215435 7.632764 
1 1 1   10    4   28 o   38.631   6.3826   14.643   4.1325   13.409   4.6376   19.402   9.1065   35.550   6.7663   41.712   10.824 -6.162029 12.76524 
1 1 1   10    4   30 o  101.301   4.3442  105.759   8.7841  111.863   12.929  100.526   11.971  103.966   6.2180   98.636   6.0683 5.330132 8.688386 
1 1 1   10    4   32 o   80.225   4.5286   65.064   6.8549   61.556   8.3142   72.510   12.114   77.392   5.3714   83.057   7.2924 -5.665100 9.057124 
1 1 1   10    4   34 o   22.021   6.6555   2.3170   4.1737   3.0051   4.5304  -1.5433   10.731   20.015   7.8206   24.026   10.771 -4.010695 13.31095 
1 1 1   10    4   36 o   39.741   6.2767   24.027   4.5591   28.011   5.0215   5.3332   10.877   51.970   4.8311   27.512   11.587 24.45879 12.55337 
1 1 1   10    4   38 o   43.649   6.6914   21.181   4.3986   20.262   4.7936   26.076   11.065   43.642   5.4920   43.656   12.204 -0.1399994E-01 13.38279 
1 1 1   10    4   40 o   21.268   6.3418   4.8219   3.7914   3.5428   4.2156   10.235   8.6721   18.132   7.3806   24.404   10.315 -6.272795 12.68366 
1 1 1   10    5    1 o  417.861   2.3077  1746.91   19.286  1747.42   27.287  1746.39   27.262  417.922   3.2646  417.799   3.2626 0.1236267 4.615450 
1 1 1   10    5    3 o  130.362   1.6929  170.106   4.4021  186.299   6.2763  154.426   6.1760  136.475   2.2994  124.250   2.4853 12.22446 3.385876 
1 1 1   10    5    5 o  258.128   1.7604  667.663   9.0197  676.196   12.081  656.918   13.558  260.000   2.3233  256.256   2.6453 3.743896 3.520711 
1 1 1   10    5    7 o  274.578   1.6894  753.429   9.2657  768.529   13.498  739.975   12.742  277.175   2.4350  271.980   2.3424 5.194366 3.378739 
1 1 1   10    5    9 o  237.023   1.5713  561.064   7.4326  574.698   10.929  549.332   10.138  239.696   2.2798  234.349   2.1630 5.346329 3.142639 
1 1 1   10    5   11 o   97.742   1.8025   96.090   3.1786   94.351   5.9344   96.790   3.7640   97.111   3.0555   98.373   1.9131 -1.261475 3.604999 
1 1 1   10    5   13 o  342.264   2.1582  1169.00   14.551  1190.14   22.723  1154.30   18.946  344.863   3.2945  339.665   2.7889 5.198029 4.316449 
1 1 1   10    5   15 o   72.654   2.3031   52.170   3.1411   50.950   3.8093   54.760   5.5523   71.356   2.6692   73.951   3.7540 -2.595421 4.606260 
1 1 1   10    5   17 o  226.225   2.0453  509.893   8.9627  502.370   11.302  522.638   14.711  224.024   2.5226  228.427   3.2201 -4.402802 4.090559 
1 1 1   10    5   19 o  114.044   2.0101  131.897   4.2893  135.017   5.2477  125.617   7.4453  116.136   2.2593  111.952   3.3252 4.183929 4.020125 
1 1 1   10    5   21 f  105.620   2.3656  112.450   4.7734  110.185   8.0000  113.701   5.9482  104.736   3.8191  106.504   2.7925 -1.767960 4.731130 
1 1 1   10    5   23 o  131.371   1.7868  170.273   4.5507  162.419   5.7085  183.965   7.5376  127.316   2.2419  135.425   2.7829 -8.108986 3.573615 
1 1 1   10    5   25 o  170.465   2.1037  294.906   6.8554  302.912   8.5867  280.833   11.385  173.798   2.4703  167.132   3.4059 6.666336 4.207434 
1 1 1   10    5   27 o   18.133   5.5245  -0.0129   3.5862   1.2619   4.4418  -2.3997   6.0776   18.267   7.5289   18.000   8.0868 0.2669353 11.04907 
1 1 1   10    5   29 o  132.307   3.0905  176.538   6.7556  175.416   7.6362  180.579   14.491  131.960   2.8934  132.653   5.4620 -0.6924744 6.181005 
1 1 1   10    5   31 o   21.538   7.9391   4.0815   4.5054   4.0815   4.5054  ?   ?    21.538   7.9391  ?   ?       ?      ? 
1 1 1   10    5   33 o   61.846   4.7609   34.509   4.6992   31.159   5.1605   50.770   11.371   55.124   4.6808   68.569   8.2918 -13.44479 9.521767 
1 1 1   10    5   35 o   26.999   7.0011   6.9792   4.1471   6.1397   4.6154   10.498   9.4494   23.777   8.0993   30.221   11.422 -6.443966 14.00213 
1 1 1   10    5   37 o   33.186   6.9008   8.0960   4.7578   2.2585   5.3636   29.647   10.306   19.434   8.1583   46.938   11.132 -27.50334 13.80151 
1 1 1   10    5   39 o   31.303   7.3429   11.249   4.5576   8.6317   5.1120   21.388   10.062   25.965   8.5239   36.641   11.959 -10.67574 14.68570 
1 1 1   10    6    0 o  768.168   6.5737  5908.67  100.978  5908.67  100.978  5908.67  100.978  768.168   6.5737  768.168   6.5737 0.000000 0.000000 
1 1 1   10    6    2 o  448.115   2.6542  2007.94   23.502  2020.05   36.199  1999.11   30.900  449.256   4.0287  446.973   3.4566 2.283173 5.308380 
1 1 1   10    6    4 o  169.441   1.5173  285.338   5.0287  295.823   8.0612  278.659   6.4341  171.968   2.3438  166.913   1.9274 5.055130 3.034502 
1 1 1   10    6    6 o  208.297   1.4769  434.016   6.1484  433.221   8.8555  434.756   8.5432  208.112   2.1276  208.482   2.0489 -0.3702087 2.953750 
1 1 1   10    6    8 o  209.191   1.8443  443.198   7.1978  422.512   12.570  453.290   8.7797  205.501   3.0584  212.882   2.0621 -7.381714 3.688650 
1 1 1   10    6   10 o  174.842   1.6041  300.343   5.2865  321.865   9.3120  290.108   6.4217  179.375   2.5957  170.310   1.8853 9.064957 3.208099 
1 1 1   10    6   12 o  269.320   1.8373  726.635   9.7392  719.975   15.152  731.323   12.713  268.257   2.8242  270.383   2.3510 -2.126587 3.674654 
1 1 1   10    6   14 o  262.283   1.8144  685.980   9.3612  701.102   14.700  675.665   12.141  264.693   2.7769  259.873   2.3360 4.820007 3.628752 
1 1 1   10    6   16 o   64.870   2.2633   42.431   2.7767   43.052   3.4243   41.240   4.7450   65.582   2.6107   64.157   3.6979 1.425667 4.526639 
1 1 1   10    6   18 o  216.827   2.0423  465.205   8.4817  451.728   10.499  490.524   14.390  212.410   2.4714  221.244   3.2522 -8.834732 4.084674 
1 1 1   10    6   20 o  161.220   1.8529  256.894   5.5740  250.929   6.7230  270.010   9.9695  158.315   2.1233  164.124   3.0372 -5.809402 3.705773 
1 1 1   10    6   22 o  127.991   1.9230  166.450   4.4754  169.701   5.3459  158.833   8.1825  130.177   2.0533  125.805   3.2521 4.372078 3.846039 
1 1 1   10    6   24 o  112.298   2.0571  126.302   4.1372  125.999   4.8651  127.094   7.8627  112.142   2.1692  112.455   3.4959 -0.3138885 4.114237 
1 1 1   10    6   26 o   54.470   3.7394   29.953   4.0736   29.953   4.0736  ?   ?    54.470   3.7394  ?   ?       ?      ? 
1 1 1   10    6   28 o  105.048   3.2519  117.820   4.3447  119.663   4.6385  104.646   12.404  109.207   2.1237  100.888   6.1473 8.319359 6.503829 
1 1 1   10    6   30 o   73.744   4.5080   61.724   5.1741   65.810   5.8590   47.248   11.028   80.670   3.6315   66.819   8.2523 13.85121 9.016022 
1 1 1   10    6   32 o  117.725   3.3489  142.033   6.2355  142.327   6.9581  140.834   14.052  118.809   2.9283  116.642   6.0237 2.166771 6.697718 
1 1 1   10    6   34 o  111.268   3.4567  127.653   6.1049  127.251   6.8167  129.279   13.721  112.022   3.0426  110.515   6.2079 1.506485 6.913379 
1 1 1   10    6   36 o   33.292   6.3842   14.369   4.2673   16.106   4.7610   7.2713   9.6234   38.858   6.1261   27.726   11.203 11.13241 12.76835 
1 1 1   10    6   38 o   20.549   6.3791   2.5585   4.3182   2.9931   4.7791   0.6258   10.079   19.120   7.8331   21.978   10.070 -2.858076 12.75821 
1 1 1   10    6   40 o   27.909   5.9198   11.631   3.6599   12.948   3.9918   4.6864   9.1687   33.178   6.2449   22.640   10.059 10.53754 11.83966 
1 1 1   10    7    1 o  365.983   2.0800  1340.06   15.225  1333.18   21.424  1347.07   21.640  365.034   2.9345  366.931   2.9487 -1.896729 4.160100 
1 1 1   10    7    3 o  383.315   2.3212  1470.44   17.655  1471.85   23.544  1468.62   26.686  383.540   3.0693  383.089   3.4830 0.4514771 4.642410 
1 1 1   10    7    5 o   78.441   2.0880   60.340   3.2425   71.191   5.0306   52.628   4.2410   84.354   2.9818   72.528   2.9237 11.82593 4.176064 
1 1 1   10    7    7 o  228.870   1.8805  525.457   8.0997  519.693   14.044  528.330   9.9149  227.913   3.0810  229.827   2.1570 -1.914597 3.761012 
1 1 1   10    7    9 o   97.756   2.1253   96.215   3.3536   94.578   7.3779   96.642   3.7650   97.215   3.7946   98.297   1.9151 -1.081947 4.250529 
1 1 1   10    7   11 o  230.488   1.7560  531.354   8.0484  532.369   12.048  530.535   10.816  230.682   2.6113  230.294   2.3484 0.3881378 3.511920 
1 1 1   10    7   13 o  210.034   1.5902  438.980   6.5452  452.924   10.423  429.902   8.4100  212.764   2.4495  207.304   2.0284 5.460846 3.180340 
1 1 1   10    7   15 o  168.297   1.8524  287.504   6.0965  305.585   7.9844  262.225   9.4410  174.750   2.2845  161.844   2.9167 12.90648 3.704883 
1 1 1   10    7   17 o  174.578   1.8603  304.119   6.1847  301.737   7.6409  308.643   10.532  173.625   2.2004  175.531   3.0001 -1.905518 3.720520 
1 1 1   10    7   19 o  165.304   1.8741  272.647   5.7799  270.833   6.9976  276.542   10.254  164.488   2.1271  166.120   3.0862 -1.632507 3.748224 
1 1 1   10    7   21 o  114.067   1.9155  127.071   3.7126  124.215   4.2261  136.728   7.7712  111.393   1.8969  116.741   3.3284 -5.348320 3.830983 
1 1 1   10    7   23 o   85.397   2.1899   71.005   2.4061   70.348   2.5555   76.131   7.1412   83.835   1.5241   86.958   4.1061 -3.123734 4.379866 
1 1 1   10    7   25 o   30.317   4.7965   9.8644   1.9349   9.9801   2.0528   8.9428   5.7939   31.493   3.2591   29.141   9.0224 2.351694 9.592990 
1 1 1   10    7   27 o  137.725   2.7264  199.212   4.9590  201.920   5.3213  181.335   13.673  141.935   1.8746  133.515   5.1204 8.419891 5.452751 
1 1 1   10    7   29 o   58.624   4.7279   35.782   3.3949   35.798   3.5944   35.655   10.335   59.587   3.0161   57.662   8.9619 1.925884 9.455822 
1 1 1   10    7   31 o   20.099   7.4497   3.4723   3.9774   3.4723   3.9774  ?   ?    20.099   7.4497  ?   ?       ?      ? 
1 1 1   10    7   33 o   28.350   7.4241   8.0843   5.8272   11.207   7.0871   1.5670   10.238   31.423   10.020   25.277   10.958 6.146074 14.84830 
1 1 1   10    7   35 o   36.156   7.1998   12.585   4.2266   10.928   4.5831   22.007   10.931   31.110   7.4527   41.202   12.321 -10.09213 14.39967 
1 1 1   10    7   37 o   31.148   7.0275   11.757   4.5369   12.170   5.0961   10.178   9.9613   32.416   7.9177   29.880   11.613 2.535534 14.05504 
1 1 1   10    7   39 o   18.427   5.9941   1.3073   3.6167   0.5777   3.8927   5.9111   9.7782   14.878   6.5890   21.977   10.015 -7.099867 11.98817 
1 1 1   10    8    0 o  240.867   2.2490  580.402   10.832  580.402   10.832  580.402   10.832  240.867   2.2490  240.867   2.2490 0.000000 0.000000 
1 1 1   10    8    2 o  319.762   2.0537  1021.00   12.956  1034.66   20.104  1011.30   16.944  321.576   3.1258  317.948   2.6646 3.627960 4.107434 
1 1 1   10    8    4 o  462.538   2.5415  2140.78   23.510  2148.16   33.412  2133.55   33.086  463.326   3.6056  461.750   3.5827 1.575806 5.082951 
1 1 1   10    8    6 o  210.148   1.6376  442.452   6.7814  437.542   10.503  445.962   8.8803  209.142   2.5110  211.155   2.1028 -2.012848 3.275223 
1 1 1   10    8    8 o  262.780   1.9018  689.456   9.9528  704.936   14.843  676.808   13.416  265.451   2.7957  260.109   2.5790 5.341797 3.803555 
1 1 1   10    8   10 o  248.764   1.8238  619.368   9.0532  615.159   13.237  623.069   12.410  247.966   2.6690  249.563   2.4863 -1.596924 3.647670 
1 1 1   10    8   12 o   60.966   1.7234   36.835   2.0569   38.870   3.3013   35.544   2.6298   62.326   2.6484   59.606   2.2060 2.720520 3.446764 
1 1 1   10    8   14 o  211.677   2.0779  450.359   8.1427  443.823   14.550  453.339   9.8255  210.509   3.4558  212.844   2.3081 -2.335327 4.155716 
1 1 1   10    8   16 o  175.564   2.3042  307.618   7.9787  316.091   12.432  301.684   10.404  177.585   3.5004  173.544   2.9974 4.040878 4.608428 
1 1 1   10    8   18 o   80.370   4.0231   65.826   6.3790   58.694   9.5007   71.680   8.6078   76.304   6.2256   84.435   5.0973 -8.131836 8.046139 
1 1 1   10    8   20 o  151.170   2.3445  227.654   7.0087  239.519   10.864  219.194   9.1730  154.491   3.5160  147.848   3.1021 6.642349 4.688905 
1 1 1   10    8   22 o   39.358   5.5812   16.681   4.2629   12.549   6.3235   20.123   5.7716   34.238   9.0831   44.477   6.4883 -10.23938 11.16245 
1 1 1   10    8   24 o  132.983   3.0485  177.475   7.9073  173.746   10.073  183.462   12.763  131.307   3.8358  134.658   4.7391 -3.350510 6.096931 
1 1 1   10    8   26 o   64.943   2.8838   43.924   2.1464   44.223   2.2552   41.052   6.9946   66.438   1.6972   63.447   5.5122 2.990822 5.767546 
1 1 1   10    8   28 o   59.888   4.5133   39.165   2.7530   39.526   2.8645   34.800   9.9651   62.722   2.2835   57.054   8.7330 5.667610 9.026626 
1 1 1   10    8   30 o   21.423   7.1172   4.6356   3.5640   4.6356   3.5640  ?   ?    21.423   7.1172  ?   ?       ?      ? 
1 1 1   10    8   32 o   27.730   6.1458   9.3675   3.8386   11.350   4.1822  -1.2317   9.6701   32.307   6.6977   23.154   10.306 9.152367 12.29154 
1 1 1   10    8   34 o   81.588   4.5021   71.829   7.0125   72.977   8.7773   69.804   11.660   83.372   5.2639   79.803   7.3054 3.569000 9.004280 
1 1 1   10    8   36 o   71.986   4.8710   63.355   4.9835   66.640   5.5204   48.887   11.586   80.439   3.4314   63.534   9.1177 16.90572 9.742017 
1 1 1   10    8   38 o   19.158   6.2366  -1.8059   3.7810  -3.3662   4.0905   7.3511   9.9093   12.866   6.0617   25.450   10.901 -12.58413 12.47313 
1 1 1   10    9    1 o  125.085   1.6762  155.693   4.1816  167.721   6.2041  145.680   5.6606  129.488   2.3956  120.681   2.3453 8.806915 3.352489 
1 1 1   10    9    3 o   23.264   5.2063   4.8468   2.7917   7.7978   4.2975   2.6925   3.6719   27.468   7.5798   19.061   7.1393 8.406376 10.41267 
1 1 1   10    9    5 f  434.977   3.1156  1889.75   26.580  1872.76   34.300  1915.30   42.051  432.577   3.9647  437.378   4.8072 -4.801758 6.231175 
1 1 1   10    9    7 o  182.963   2.4476  330.781   7.1783  342.048   16.142  328.004   8.0143  184.844   4.3665  181.083   2.2129 3.760422 4.895235 
1 1 1   10    9    9 o  109.352   2.0561  120.643   3.9151  117.632   7.7172  121.686   4.5431  108.409   3.5593  110.295   2.0595 -1.885590 4.112200 
1 1 1   10    9   11 o  126.118   1.7077  159.169   3.9791  159.076   7.1622  159.211   4.7856  126.079   2.8404  126.158   1.8967 -0.7932281E-01 3.415407 
1 1 1   10    9   13 o  163.289   2.0501  254.648   5.4091  288.065   12.290  246.620   6.0239  169.575   3.6236  157.002   1.9184 12.57266 4.100114 
1 1 1   10    9   15 o  182.683   2.2648  334.176   8.2085  335.943   12.435  332.811   10.928  183.089   3.3958  182.277   2.9976 0.8117523 4.529594 
1 1 1   10    9   17 o  200.052   2.8375  404.520   11.182  420.640   14.768  382.863   17.117  204.821   3.6051  195.283   4.3827 9.538345 5.674902 
1 1 1   10    9   19 o  119.741   2.4561  143.833   5.8310  144.264   8.8527  143.503   7.7495  119.871   3.6926  119.610   3.2395 0.2616348 4.912177 
1 1 1   10    9   21 o   92.333   3.3715   86.998   6.1162   91.992   8.0782   80.289   9.3625   95.563   4.2266   89.102   5.2539 6.461700 6.742949 
1 1 1   10    9   23 o  208.583   2.5204  437.233   10.467  442.890   15.600  432.600   14.117  209.752   3.7187  207.413   3.4032 2.339462 5.040827 
1 1 1   10    9   25 o   51.319   5.5758   25.850   5.3798   32.341   9.7763   23.031   6.4430   55.401   8.8233   47.238   6.8197 8.162415 11.15160 
1 1 1   10    9   27 o   78.761   5.2394   63.482   8.2533   63.482   8.2533  ?   ?    78.761   5.2394  ?   ?       ?      ? 
1 1 1   10    9   29 o   55.382   5.0223   31.791   2.3396   31.726   2.4022   32.986   10.317   56.215   2.1366   54.548   9.8147 1.666279 10.04455 
1 1 1   10    9   31 o   32.647   6.1480   13.208   2.9990   13.905   3.1346   5.6677   10.309   36.945   4.2422   28.349   11.541 8.595201 12.29607 
1 1 1   10    9   33 o   21.979   6.2756   3.9071   3.6598   4.8092   3.9689  -1.2167   9.4591   21.602   7.5002   22.355   10.064 -0.7538548 12.55128 
1 1 1   10    9   35 o  108.243   3.3124  125.564   5.8241  128.282   6.6016  116.021   12.370  112.314   2.9389  104.172   5.9373 8.142036 6.624893 
1 1 1   10    9   37 o   21.604   6.6328   1.2171   4.5560  -1.4029   5.1891   10.031   9.5178   15.956   7.2776   27.253   11.091 -11.29722 13.26557 
1 1 1   10    9   39 o   19.387   6.0392   0.7381   3.0518  -0.4238   3.2604   8.9578   8.6717   13.348   5.9617   25.427   10.505 -12.07947 12.07848 
1 1 1   10   10    0 o   44.004   4.7960   20.058   4.1331   20.058   4.1331   20.058   4.1331   44.004   4.7960   44.004   4.7960 0.000000 0.000000 
1 1 1   10   10    2 o  112.430   1.7494  126.424   3.9248  126.790   5.7513  126.104   5.3693  112.581   2.5543  112.279   2.3911 0.3024445 3.498796 
1 1 1   10   10    4 o  134.490   1.7002  180.755   4.5388  182.408   6.8673  179.472   6.0482  135.033   2.5428  133.947   2.2577 1.086029 3.400450 
1 1 1   10   10    6 o  219.874   2.6158  488.587   9.5105  475.531   20.191  492.309   10.781  217.911   4.6329  221.837   2.4300 -3.925903 5.231541 
1 1 1   10   10    8 o   63.786   3.9313   38.578   3.4296   43.893   9.6169   37.804   3.6709   66.109   7.2735   61.463   2.9863 4.646523 7.862662 
1 1 1   10   10   10 o  248.938   1.9213  615.322   9.4022  645.680   14.879  595.144   12.131  253.994   2.9291  243.881   2.4871 10.11327 3.842524 
1 1 1   10   10   12 o   76.926   2.5770   61.618   2.7724   56.076   7.1629   62.594   3.0067   74.757   4.7908   79.095   1.9007 -4.338234 5.154072 
1 1 1   10   10   14 o  154.202   2.8148  241.034   7.8420  232.570   14.534  244.510   9.3141  152.169   4.7757  156.235   2.9808 -4.066055 5.629620 
1 1 1   10   10   16 o  360.133   3.8085  1284.13   25.628  1248.41   30.923  1362.46   45.796  352.627   4.3847  367.640   6.2284 -15.01331 7.617027 
1 1 1   10   10   18 o  118.762   2.8457  142.921   6.6626  149.909   8.8429  133.746   10.133  122.202   3.6181  115.322   4.3933 6.880699 5.691405 
1 1 1   10   10   20 o   37.731   5.4742   15.159   3.9615   14.485   6.0073   15.678   5.2696   36.840   8.3454   38.621   7.0867 -1.781898 10.94839 
1 1 1   10   10   22 o  102.459   2.7555  105.354   5.6205  109.216   8.4212  102.252   7.5475  104.120   4.0440  100.799   3.7439 3.320831 5.510939 
1 1 1   10   10   24 o  104.268   3.5965  107.531   6.7209  117.996   12.996  103.710   7.8525  107.236   6.0595  101.299   3.8759 5.937332 7.193052 
1 1 1   10   10   26 o   40.729   5.9382   18.114   4.6772   16.103   6.6436   20.091   6.5859   38.277   8.8485   43.181   7.9217 -4.903240 11.87646 
1 1 1   10   10   28 o   69.865   3.9704   50.047   5.5406   51.633   8.0865   48.644   7.6067   70.877   5.7046   68.853   5.5238 2.024124 7.940704 
1 1 1   10   10   30 o   94.734   1.4529   89.925   2.7528   89.925   2.7528  ?   ?    94.734   1.4529  ?   ?       ?      ? 
1 1 1   10   10   32 o   24.256   6.4932   4.5556   2.6972   4.3767   2.8037   6.7772   9.8784   20.302   6.2744   28.210   11.370 -7.908276 12.98638 
1 1 1   10   10   34 o   82.723   3.9149   66.821   4.5230   64.919   4.8617   79.058   12.333   79.989   3.0390   85.457   7.2160 -5.467697 7.829793 
1 1 1   10   10   36 o   34.688   7.3853   12.640   4.6395   10.290   5.1600   22.559   10.600   29.278   8.3822   40.098   12.162 -10.82016 14.77065 
1 1 1   10   10   38 o   26.224   7.0024   11.433   4.8508   11.173   5.6475   12.165   9.4720   27.029   8.9592   25.419   10.764 1.609941 14.00478 
1 1 1   10   11    1 o  137.465   1.6918  189.114   4.6494  183.641   6.5971  194.515   6.5536  135.487   2.4346  139.442   2.3499 -3.955597 3.383700 
1 1 1   10   11    3 o  109.388   2.1166  120.131   4.3816  118.506   7.5078  120.970   5.3957  108.814   3.4498  109.963   2.4534 -1.148941 4.233293 
1 1 1   10   11    5 f  267.735   2.4821  718.253   13.264  705.302   19.285  729.880   18.272  265.433   3.6327  270.037   3.3832 -4.604431 4.964121 
1 1 1   10   11    7 o  121.139   1.7806  146.638   4.2243  147.786   6.7036  145.882   5.4404  121.524   2.7581  120.753   2.2527 0.7714310 3.561172 
1 1 1   10   11    9 o  196.843   2.0199  389.556   7.4556  382.866   12.997  392.838   9.1022  195.545   3.3233  198.141   2.2969 -2.596115 4.039783 
1 1 1   10   11   11 o  180.945   2.0906  324.721   7.2167  338.326   12.319  317.613   8.9046  183.766   3.3518  178.125   2.4995 5.640656 4.181206 
1 1 1   10   11   13 o  212.802   2.2048  450.068   8.9365  465.640   15.282  441.975   11.017  215.516   3.5454  210.088   2.6219 5.428513 4.409570 
1 1 1   10   11   15 o   28.506   6.7253   7.7239   4.1486   7.3076   8.1475   7.8695   4.8203   29.368   10.691   27.644   8.1629 1.723278 13.45068 
1 1 1   10   11   17 o   88.617   2.8011   80.544   4.8593   67.165   7.2354   91.537   6.5585   81.722   4.4269   95.511   3.4333 -13.78931 5.602236 
1 1 1   10   11   19 o   27.188   6.1698   7.5536   3.8230   5.8707   6.0638   8.6638   4.9251   25.704   9.2359   28.672   8.1830 -2.968540 12.33952 
1 1 1   10   11   21 o  108.669   2.6690  119.236   5.7096  116.504   8.8411  121.191   7.4782  107.534   4.1108  109.804   3.4053 -2.270256 5.338041 
1 1 1   10   11   23 o   23.725   6.3826   4.4883   4.1721   4.5068   6.3040   4.4738   5.5654   24.129   9.2676   23.321   8.7786 0.8080406 12.76528 
1 1 1   10   11   25 o   38.466   6.2773   16.288   4.7756   12.659   6.7420   19.943   6.7655   33.933   9.5390   42.999   8.1624 -9.065983 12.55456 
1 1 1   10   11   27 o   21.408   6.4814   0.6106   4.9494   0.9807   7.0764   0.2561   6.9252   21.782   9.2670   21.034   9.0640 0.7476234 12.96277 
1 1 1   10   11   29 f   26.483   10.119   6.0371   7.4840   6.0371   7.4840  ?   ?    26.483   10.119  ?   ?       ?      ? 
1 1 1   10   11   31 o   32.840   7.0421   12.752   5.7185   18.589   7.2206   2.9321   9.3660   40.385   9.1500   25.295   10.707 15.08978 14.08427 
1 1 1   10   11   33 o   30.826   5.9688   10.911   2.2682   11.066   2.3322   8.1946   9.7479   32.926   3.5416   28.726   11.400 4.199902 11.93760 
1 1 1   10   11   35 o   21.357   5.3123   5.0288   3.1406   7.3049   3.3203 -14.3065   9.6774   25.517   6.4892   17.197   8.4127 8.319611 10.62464 
1 1 1   10   11   37 o   26.443   6.3764   9.1412   3.3456   9.0195   3.5615   10.055   9.7587   27.179   6.6069   25.708   10.908 1.471285 12.75283 
1 1 1   10   12    0 o  139.535   3.0518  195.061   8.5077  195.061   8.5077  195.061   8.5077  139.535   3.0518  139.535   3.0518 0.000000 0.000000 
1 1 1   10   12    2 o  144.569   1.9102  207.940   5.4466  202.222   7.0898  216.176   8.5082  142.164   2.4935  146.973   2.8945 -4.808578 3.820422 
1 1 1   10   12    4 o  250.916   2.1459  631.503   10.676  640.903   14.252  619.487   16.115  253.063   2.8160  248.768   3.2389 4.294815 4.291856 
1 1 1   10   12    6 o  139.541   2.4327  198.732   6.2900  205.408   7.6511  184.813   11.048  143.263   2.6703  135.819   4.0671 7.443970 4.865354 
1 1 1   10   12    8 f  226.451   2.0526  513.686   9.2870  519.443   12.891  507.473   13.391  227.777   2.8296  225.124   2.9742 2.653900 4.105228 
1 1 1   10   12   10 o  193.136   2.2951   0.0000   0.0000  ?   ?   373.371   8.8652  ?   ?   193.136   2.2951      ?      ? 
1 1 1   10   12   12 f   53.839   3.4187   29.335   3.0279   28.753   6.4803   29.498   3.4248   53.420   6.0654   54.257   3.1561 -0.8364410 6.837367 
1 1 1   10   12   14 f   67.271   3.2448   43.895   4.2246   51.719   7.1258   39.654   5.2459   71.702   4.9690   62.839   4.1740 8.863152 6.489528 
1 1 1   10   12   16 o   91.327   3.3088   83.204   5.3313   85.476   10.425   82.400   6.2040   92.032   5.6636   90.623   3.4230 1.409782 6.617610 
1 1 1   10   12   18 o  120.634   2.4912  146.757   5.9321  143.087   9.0949  149.475   7.8260  119.264   3.8129  122.003   3.2073 -2.738960 4.982471 
1 1 1   10   12   20 o  188.866   2.4282  356.897   9.0598  369.141   14.052  348.188   11.852  191.555   3.6680  186.177   3.1829 5.378387 4.856478 
1 1 1   10   12   22 o   42.525   5.3312   19.397   4.3384   17.384   6.6506   20.888   5.7240   39.979   8.5655   45.072   6.3498 -5.093372 10.66249 
1 1 1   10   12   24 f   82.705   3.3310   69.260   5.4786   71.459   8.2491   67.524   7.3283   83.817   4.9209   81.592   4.4908 2.224777 6.662009 
1 1 1   10   12   26 o   23.956   6.6928   2.5992   5.4211  -8.5501   9.3237   8.2932   6.6631   19.545   9.1919   28.368   9.7306 -8.822590 13.38565 
1 1 1   10   12   28 o   52.534   7.3711   32.595   6.8531   34.977   8.1705   26.945   12.586   57.754   7.0735   47.314   12.934 10.44073 14.74215 
1 1 1   10   12   30 o   27.365   7.9912   5.0391   6.9699   5.1371   11.243   4.9779   8.8827   28.366   11.854   26.364   10.720 2.001320 15.98237 
1 1 1   10   12   32 o   23.955   7.1394   2.9548   5.6308   1.0895   7.0134   6.3378   9.4450   20.964   9.0786   26.946   11.021 -5.981556 14.27874 
1 1 1   10   12   34 o   29.605   7.5396   11.259   5.6476   11.291   7.2616   11.210   8.9845   29.689   10.159   29.520   11.143 0.1686840 15.07916 
1 1 1   10   12   36 o   29.256   5.9581   10.353   2.8348   10.349   2.9906   10.385   8.8981   31.020   4.8204   27.492   10.898 3.527927 11.91622 
1 1 1   10   13    1 o  159.451   1.7450  254.499   5.5635  250.769   7.9167  258.140   7.8201  158.295   2.5006  160.607   2.4345 -2.312958 3.489995 
1 1 1   10   13    3 o  208.867   1.8116  436.879   7.5629  428.559   10.828  444.805   10.568  206.920   2.6165  210.814   2.5064 -3.893677 3.623273 
1 1 1   10   13    5 o   99.048   1.9611   98.178   3.8310   98.492   5.9372   97.954   5.0145   99.174   2.9933   98.922   2.5346 0.2517242 3.922269 
1 1 1   10   13    7 o  180.871   1.9937  327.737   7.1839  329.125   9.7491  326.088   10.627  181.301   2.6886  180.440   2.9447 0.8615112 3.987472 
1 1 1   10   13    9 o   54.592   3.2178   29.101   3.4571   34.737   5.5251   25.474   4.4318   58.809   4.6975   50.374   4.3989 8.434383 6.435604 
1 1 1   10   13   11 o   99.658   2.4056  102.025   4.5269   91.683   7.5888  107.739   5.6404   95.598   3.9691  103.719   2.7191 -8.121460 4.811181 
1 1 1   10   13   13 o  138.748   2.0169  192.070   4.7642  194.688   9.8018  191.260   5.4514  139.278   3.5188  138.218   1.9720 1.059677 4.033714 
1 1 1   10   13   15 o   98.988   3.2517   97.610   5.6044  100.650   11.193   96.592   6.4745   99.856   5.6045   98.121   3.2992 1.734116 6.503466 
1 1 1   10   13   17 o  104.054   2.5938  108.924   5.2974  108.582   8.3258  109.157   6.8665  103.862   4.0081  104.247   3.2934 -0.3850861 5.187647 
1 1 1   10   13   19 o  109.036   2.6152  118.259   5.5716  125.982   9.0080  113.474   7.0906  111.822   4.0279  106.250   3.3367 5.571587 5.230425 
1 1 1   10   13   21 o   47.912   4.5558   23.703   4.2928   23.186   6.6613   24.070   5.6140   47.333   7.0366   48.492   5.7886 -1.158703 9.111636 
1 1 1   10   13   23 o   54.455   4.6494   32.065   4.7974   22.581   7.2043   39.621   6.4305   46.547   7.7387   62.363   5.1557 -15.81657 9.298867 
1 1 1   10   13   25 o   82.647   4.3708   74.748   6.5083   60.104   11.408   81.814   7.9245   75.623   7.5426   89.670   4.4187 -14.04716 8.741601 
1 1 1   10   13   27 o   52.716   5.4505   30.531   5.4185   24.168   8.0592   35.780   7.3197   46.730   8.9421   58.702   6.2346 -11.97221 10.90098 
1 1 1   10   13   29 o   68.299   4.9387   48.781   6.6690   45.492   8.6891   53.494   10.404   65.733   6.6094   70.866   7.3404 -5.133034 9.877492 
1 1 1   10   13   31 o   65.422   5.1143   47.083   6.6140   48.993   8.8549   44.671   9.9472   67.427   6.5663   63.417   7.8427 4.010056 10.22863 
1 1 1   10   13   33 o   57.832   5.6515   38.765   6.3372   39.280   8.1227   37.962   10.131   59.370   6.8407   56.294   8.9978 3.076088 11.30295 
1 1 1   10   13   35 o   29.355   7.9302   12.566   6.6602   9.3041   10.505   14.758   8.6124   27.019   11.383   31.690   11.044 -4.671261 15.86040 
1 1 1   10   14    0 o   15.024   8.7382   2.8443   4.2418   2.8443   4.2418   2.8443   4.2418   15.024   8.7382   15.024   8.7382 0.000000 0.000000 
1 1 1   10   14    2 f  113.537   1.8725  128.849   4.2436  132.438   6.2313  125.744   5.7953  115.005   2.7091  112.068   2.5856 2.937172 3.744954 
1 1 1   10   14    4 o  137.124   1.7927  188.648   4.8957  183.701   7.2120  192.875   6.6671  135.445   2.6623  138.804   2.4016 -3.358231 3.585491 
1 1 1   10   14    6 f   29.161   5.4661   8.8721   3.3502   5.7634   4.7448   11.963   4.7310   24.553   8.2120   33.768   7.2162 -9.214602 10.93211 
1 1 1   10   14    8 f  109.838   2.1142  120.447   4.6312  126.130   6.8676  115.708   6.2718  112.200   3.0604  107.475   2.9178 4.725723 4.228461 
1 1 1   10   14   10 o   71.718   2.7782   54.295   3.4884   45.987   6.5546   57.578   4.1205   67.623   4.8464   75.813   2.7175 -8.190117 5.556320 
1 1 1   10   14   12 o   41.031   4.5783   18.825   2.8944   14.892   6.1253   19.956   3.2841   37.480   8.3832   44.582   3.6833 -7.102062 9.156687 
1 1 1   10   14   14 o  124.466   2.8741  154.983   6.4406  157.755   12.165  153.904   7.5918  125.079   4.8630  123.853   3.0649 1.226662 5.748273 
1 1 1   10   14   16 o   76.517   3.0866   56.575   4.5559   68.153   7.7725   50.515   5.6233   82.184   4.7287   70.849   3.9685 11.33545 6.173299 
1 1 1   10   14   18 o  107.420   2.6593  113.916   5.5340  125.223   9.2114  107.531   6.9226  111.431   4.1332  103.410   3.3472 8.021194 5.318556 
1 1 1   10   14   20 o  104.283   4.4457  110.276   9.2723  110.276   9.2723  ?   ?   104.283   4.4457  ?   ?       ?      ? 
1 1 1   10   14   22 o  116.728   2.7423  136.866   6.3366  143.599   9.7757  131.987   8.3215  119.113   4.1035  114.342   3.6389 4.771042 5.484539 
1 1 1   10   14   24 o   25.960   7.3928   3.9721   5.2808   7.1754   10.355   2.8461   6.1392   29.787   11.772   22.133   8.9458 7.654119 14.78556 
1 1 1   10   14   26 o   85.314   4.0079   73.414   6.7616   62.403   8.8377   88.957   10.500   77.765   5.6823   92.862   5.6537 -15.09754 8.015842 
1 1 1   10   14   28 o   56.213   4.9624   33.698   5.5163   31.354   8.2440   35.597   7.4229   54.155   7.6115   58.270   6.3693 -4.115116 9.924878 
1 1 1   10   14   30 o   93.035   4.0249   91.710   7.4177   92.860   9.8866   90.228   11.220   94.079   5.2544   91.991   6.0984 2.088181 8.049791 
1 1 1   10   14   32 o   22.438   6.7450   0.8218   5.5444  -4.7835   7.3677   8.1408   8.4190   17.645   8.2711   27.231   10.657 -9.585978 13.48993 
1 1 1   10   14   34 f   28.334   7.0717   7.7876   5.7683  -1.3107   7.4734   21.196   9.0726   18.782   8.6334   37.886   11.203 -19.10478 14.14331 
1 1 1   10   14   36 o   19.158   6.1021   0.4376   5.3606   5.2946   6.5031  -9.8590   9.4686   21.584   9.0177   16.731   8.2234 4.852974 12.20419 
1 1 1   10   15    1 o  222.799   2.2968  497.255   10.232  506.653   14.675  488.365   14.273  224.844   3.2634  220.753   3.2328 4.090652 4.593528 
1 1 1   10   15    3 o   98.516   2.4792   97.738   4.8609   91.331   7.0808  103.450   6.6851   95.433   3.7098  101.598   3.2900 -6.165070 4.958469 
1 1 1   10   15    5 o  135.025   2.0420  180.975   5.2788  188.306   8.9382  177.048   6.5415  137.075   3.2603  132.976   2.4596 4.098221 4.084076 
1 1 1   10   15    7 f  161.809   2.0043  262.233   6.1698  262.679   10.495  261.997   7.6267  161.865   3.2420  161.753   2.3575 0.1121063 4.008562 
1 1 1   10   15    9 f   71.096   2.5206   51.519   3.3972   48.232   5.7161   53.314   4.2242   69.269   4.1261   72.923   2.8963 -3.654091 5.041150 
1 1 1   10   15   11 o   74.766   2.7202   57.312   3.5178   53.806   6.9298   58.529   4.0831   73.109   4.7394   76.423   2.6714 -3.314163 5.440408 
1 1 1   10   15   13 o  102.464   3.1032  107.570   5.7986  101.434   10.506  110.258   6.9538  100.157   5.2445  104.770   3.3186 -4.613045 6.206308 
1 1 1   10   15   15 o   55.582   3.3139   34.999   1.8019   26.962   6.6319   35.639   1.8723   51.495   6.4394   59.669   1.5689 -8.174099 6.627747 
1 1 1   10   15   17 o   77.682   4.9681   61.159   7.7186   61.159   7.7186  ?   ?    77.682   4.9681  ?   ?       ?      ? 
1 1 1   10   15   19 o   31.055   7.7116   9.0010   6.3551   2.6012   9.3778   14.436   8.6421   25.920   10.829   36.189   10.982 -10.26894 15.42320 
1 1 1   10   15   21 o   88.865   3.1514   81.110   5.4829   74.938   8.4853   85.535   7.1842   85.775   4.9462   91.955   3.9064 -6.180099 6.302755 
1 1 1   10   15   23 o   70.978   4.3329   52.105   6.1424   50.874   8.8502   53.250   8.5319   70.098   6.3128   71.858   5.9367 -1.759933 8.665727 
1 1 1   10   15   25 o   59.758   4.8061   37.167   5.6204   38.179   8.9583   36.509   7.2176   60.166   7.4446   59.350   6.0805 0.8161888 9.612223 
1 1 1   10   15   27 o   77.570   3.9310   62.705   6.0499   59.183   8.9762   65.637   8.1896   75.361   5.9555   79.779   5.1327 -4.418236 7.862066 
1 1 1   10   15   29 o   17.583   5.8217  -5.6151   5.1330  -2.8604   7.6410  -7.8807   6.9294   19.281   8.8069   15.884   7.6164 3.396409 11.64347 
1 1 1   10   15   31 o   23.810   6.9079   3.4619   5.3968  -0.2956   7.1939   8.2987   8.1620   20.066   8.9131   27.555   10.556 -7.488979 13.81590 
1 1 1   10   15   33 o   28.902   7.8088   11.717   6.3483   9.9503   9.9778   12.919   8.2286   27.574   11.311   30.229   10.769 -2.655725 15.61770 
1 1 1   10   15   35 o   20.878   6.6089   3.3892   5.3441   0.4765   6.5266   9.3153   9.3095   17.680   8.1022   24.075   10.443 -6.395529 13.21773 
1 1 1   10   16    0 o   66.227   4.5105   44.585   5.9181   44.585   5.9181   44.585   5.9181   66.227   4.5105   66.227   4.5105 0.000000 0.000000 
1 1 1   10   16    2 o   16.361   5.1297  -2.5500   3.4853  -5.6856   4.9110   0.6318   4.9471   14.005   6.6110   18.718   7.8453 -4.713381 10.25937 
1 1 1   10   16    4 o   62.503   3.0097   39.426   3.6056   38.770   6.0039   39.796   4.5093   62.045   4.8384   62.962   3.5810 -0.9169922 6.019437 
1 1 1   10   16    6 o  138.028   2.0909  188.727   5.4364  197.762   9.5389  184.381   6.6160  140.388   3.3973  135.668   2.4383 4.720367 4.181784 
1 1 1   10   16    8 o   70.313   2.9692   50.292   3.7286   48.368   7.0337   51.044   4.3973   69.282   5.0761   71.344   3.0818 -2.061752 5.938356 
1 1 1   10   16   10 o   42.793   4.4784   19.287   3.2382   18.008   6.2700   19.752   3.7815   41.299   7.8738   44.287   4.2693 -2.988186 8.956808 
1 1 1   10   16   12 o  116.011   2.7358  132.222   4.9523  140.547   11.601  130.367   5.4763  117.977   4.9166  114.045   2.4009 3.931671 5.471527 
1 1 1   10   16   14 o  109.209   2.1807  118.531   3.4904  121.620   8.7775  117.950   3.8041  109.887   3.9939  108.530   1.7526 1.357552 4.361480 
1 1 1   10   16   16 o   56.915   3.0733   28.383   1.6403   38.145   7.2524   27.856   1.6839   61.093   5.9356   52.737   1.5965 8.355267 6.146544 
1 1 1   10   16   18 o   39.696   8.1741   16.921   7.0192   23.521   10.602   11.772   9.3655   45.687   11.582   33.704   11.537 11.98313 16.34816 
1 1 1   10   16   20 o  121.840   3.0799  149.578   7.4632  140.186   9.9375  161.729   11.303  117.541   4.2273  126.138   4.4804 -8.596733 6.159862 
1 1 1   10   16   22 o   38.670   6.3573   15.723   4.7447   21.227   7.7632   12.442   5.9946   43.799   9.1591   33.540   8.8189 10.25851 12.71463 
1 1 1   10   16   24 o   31.660   7.1847   11.101   5.1366   9.9350   8.1648   11.865   6.6081   30.725   10.749   32.595   9.5363 -1.870224 14.36937 
1 1 1   10   16   26 o   39.782   6.7542   17.924   5.2577   19.818   8.1718   16.586   6.8681   41.379   9.9761   38.184   9.1080 3.194889 13.50849 
1 1 1   10   16   28 o   26.228   6.9159   6.9590   5.0681   3.2683   7.4954   10.068   6.8791   23.121   9.6720   29.335   9.8880 -6.213465 13.83182 
1 1 1   10   16   30 o   31.999   6.9737   12.488   5.0819   8.7233   7.3705   15.900   7.0163   27.800   10.163   36.197   9.5518 -8.397127 13.94737 
1 1 1   10   16   32 f   39.894   8.1180   23.262   7.0131   18.902   10.518   26.753   9.4103   35.320   12.215   44.468   10.696 -9.147610 16.23592 
1 1 1   10   16   34 o   20.818   6.5434   4.8665   5.2139   4.0950   6.3625   6.4441   9.0978   19.694   8.5887   21.942   9.8742 -2.248518 13.08685 
1 1 1   10   17    1 o  152.102   2.2032  232.007   6.7017  232.040   9.5320  231.975   9.4242  152.110   3.1333  152.093   3.0982 0.1629639E-01 4.406362 
1 1 1   10   17    3 o  133.552   2.2402  178.939   5.9819  177.708   8.5461  180.121   8.3758  133.096   3.2105  134.008   3.1251 -0.9115753 4.480381 
1 1 1   10   17    5 o   85.503   2.8185   72.916   4.7729   77.667   7.3675   69.480   6.2655   87.858   4.1929   83.147   3.7677 4.710495 5.637003 
1 1 1   10   17    7 o  223.317   2.4268  501.297   10.795  498.550   15.977  503.604   14.642  222.705   3.5871  223.929   3.2694 -1.223801 4.853517 
1 1 1   10   17    9 o  160.641   2.6866  258.329   8.0441  262.986   14.302  256.174   9.7286  161.528   4.4273  159.754   3.0449 1.773254 5.373242 
1 1 1   10   17   11 o   63.624   3.5728   37.634   3.7311   46.851   8.4577   35.407   4.1575   67.897   6.2284   59.351   3.5025 8.545834 7.145615 
1 1 1   10   17   13 o   52.660   4.8333   30.536   3.6568   26.117   8.5236   31.533   4.0482   49.362   8.9644   55.957   3.6172 -6.595501 9.666677 
1 1 1   10   17   15 o   65.986   2.0721   0.0000   0.0000  ?   ?    43.674   2.7346  ?   ?    65.986   2.0721      ?      ? 
1 1 1   10   17   17 o   49.817   4.5407   31.077   1.9816   20.275   7.4253   31.906   2.0562   43.209   8.8968   56.424   1.8221 -13.21429 9.081484 
1 1 1   10   17   19 o   46.089   5.6713   23.162   4.9147   21.204   7.8952   24.401   6.2797   43.675   9.3139   48.503   6.4736 -4.828060 11.34266 
1 1 1   10   17   21 o   73.945   3.8032   57.549   5.4389   48.473   8.4143   64.063   7.1281   68.530   6.1391   79.360   4.4910 -10.82942 7.606465 
1 1 1   10   17   23 o   45.718   7.3960   25.014   6.7097   29.993   8.5304   16.936   10.866   53.163   8.0229   38.274   12.427 14.88870 14.79194 
1 1 1   10   17   25 o   63.612   4.4838   43.950   5.4761   33.831   8.2692   51.854   7.3082   56.350   7.3374   70.874   5.1557 -14.52382 8.967653 
1 1 1   10   17   27 o   22.103   6.4964   2.3102   5.0104  -2.5689   7.6394   5.9932   6.6373   19.419   8.8501   24.786   9.5125 -5.367107 12.99276 
1 1 1   10   17   29 o   27.271   7.1403   8.2170   5.1352   8.7292   7.7755   7.8207   6.8389   27.904   10.401   26.638   9.7849 1.266245 14.28055 
1 1 1   10   17   31 o   23.876   7.1915   4.5204   5.7351   6.3468   9.9970   3.6245   7.0019   25.746   10.986   22.006   9.2835 3.739614 14.38309 
1 1 1   10   17   33 o   22.632   6.1863   5.7808   5.3426   14.331   6.5689 -10.9261   9.1824   29.698   9.6625   15.567   7.7278 14.13096 12.37266 
1 1 1   10   18    0 o  120.561   3.3504  146.020   8.0647  146.020   8.0647  146.020   8.0647  120.561   3.3504  120.561   3.3504 0.000000 0.000000 
1 1 1   10   18    2 o   27.293   5.9593   7.6725   3.6580   5.5630   5.3747   9.4930   4.9928   24.676   8.7123   29.910   8.1333 -5.233521 11.91865 
1 1 1   10   18    4 f   66.516   3.1891   44.810   4.2201   42.109   6.1742   47.179   5.7814   64.593   4.7793   68.439   4.2237 -3.846542 6.378212 
1 1 1   10   18    6 o   71.349   3.2221   51.232   4.5618   52.121   6.9236   50.550   6.0643   71.860   4.8174   70.838   4.2804 1.022430 6.444280 
1 1 1   10   18    8 o   62.364   3.9185   40.885   4.5504   35.049   7.7131   44.001   5.6357   58.655   6.5750   66.073   4.2647 -7.418354 7.837017 
1 1 1   10   18   10 o   39.783   6.0985   19.136   4.5760   10.103   8.1131   23.351   5.5416   31.662   10.738   47.903   5.7842 -16.24091 12.19705 
1 1 1   10   18   12 o   51.909   6.8753   0.0000   0.0000  ?   ?    27.800   7.1377  ?   ?    51.909   6.8753      ?      ? 
1 1 1   10   18   14 o   59.515   4.3641   37.019   3.1566   35.366   9.6397   37.218   3.3408   58.174   8.2853   60.856   2.7448 -2.682449 8.728108 
1 1 1   10   18   16 o   53.205   2.6358   0.0000   0.0000  ?   ?    28.454   2.8047  ?   ?    53.205   2.6358      ?      ? 
1 1 1   10   18   18 o   66.969   4.1936   44.098   2.2839   48.759   11.116   43.893   2.3337   67.780   8.1997   66.158   1.7637 1.622520 8.387242 
1 1 1   10   18   20 o   28.600   7.3038   8.1504   5.1809   4.8101   9.8893   9.4140   6.0823   27.687   11.293   29.514   9.2658 -1.826948 14.60761 
1 1 1   10   18   22 o   74.389   5.4942   58.117   7.5255   57.533   9.0323   59.443   13.608   74.569   6.0563   74.208   9.1688 0.3612137 10.98845 
1 1 1   10   18   24 o   56.745   6.1949   0.0000   0.0000  ?   ?    33.714   7.0306  ?   ?    56.745   6.1949      ?      ? 
1 1 1   10   18   26 f   34.550   6.4559   14.186   5.2957   3.7859   7.6455   23.778   7.3423   23.620   9.8171   45.479   8.3869 -21.85940 12.91183 
1 1 1   10   18   28 o   21.982   6.4609   0.9792   5.0426   8.1635   7.5389  -4.8373   6.7834   27.081   10.212   16.883   7.9177 10.19827 12.92183 
1 1 1   10   18   30 o   28.969   7.5559   7.9028   5.7725   20.912   10.372   2.0651   6.9480   37.257   12.142   20.681   8.9973 16.57518 15.11189 
1 1 1   10   18   32 f   27.911   7.3009   13.966   5.4224   14.268   6.9395   13.492   8.6890   29.121   9.9313   26.701   10.704 2.419357 14.60178 
1 1 1   10   19    1 o   71.339   3.1217   51.339   4.3634   65.923   6.3829   38.545   5.9785   80.914   3.9443   61.764   4.8397 19.14930 6.243419 
1 1 1   10   19    3 f   63.550   3.4621   41.028   4.3772   38.288   6.3835   43.460   6.0137   61.495   5.1903   65.605   4.5832 -4.110878 6.924215 
1 1 1   10   19    5 o   55.826   4.9610   32.361   5.4172   34.326   7.1038   29.630   8.3741   58.041   6.1197   53.612   7.8099 4.428295 9.921916 
1 1 1   10   19    7 o  153.309   3.8105  241.770   11.191  228.673   18.437  249.410   14.081  149.596   6.1623  157.023   4.4839 -7.426605 7.620922 
1 1 1   10   19    9 o  111.267   4.6633   0.0000   0.0000  ?   ?   125.652   10.377  ?   ?   111.267   4.6633      ?      ? 
1 1 1   10   19   11 o  106.778   3.0711  114.276   6.1630  118.918   10.835  112.056   7.4934  108.144   5.0094  105.411   3.5544 2.733009 6.142263 
1 1 1   10   19   13 o   37.223   6.1353   10.832   3.7870   24.763   8.9129   7.7637   4.1833   47.511   9.7153   26.935   7.4954 20.57648 12.27062 
1 1 1   10   19   15 o   46.536   4.5621   0.0000   0.0000  ?   ?    22.052   4.2460  ?   ?    46.536   4.5621      ?      ? 
1 1 1   10   19   17 o   55.560   5.1553   33.136   2.7631   32.043   10.333   33.221   2.8675   53.638   10.004   57.481   2.4943 -3.843189 10.31054 
1 1 1   10   19   19 o   31.361   6.5704   7.3690   2.1423   14.916   10.944   7.0684   2.1845   36.356   12.471   26.367   4.1425 9.988535 13.14086 
1 1 1   10   19   21 o   82.681   5.3654   71.313   8.8060   63.684   11.629   81.568   13.483   77.630   7.4899   87.732   7.6843 -10.10224 10.73071 
1 1 1   10   19   23 o   41.826   7.0075   22.224   5.7031   13.664   10.578   25.732   6.7716   34.387   12.214   49.265   6.8727 -14.87804 14.01495 
1 1 1   10   19   25 o   20.222   6.3542  -0.4540   5.0782  -0.3121   8.0366  -0.5483   6.5520   21.202   9.4190   19.241   8.5314 1.961802 12.70836 
1 1 1   10   19   27 o   26.256   7.0135   7.5957   5.0608   9.9203   7.5054   5.6576   6.8532   28.468   10.271   24.044   9.5535 4.423996 14.02700 
1 1 1   10   19   29 o   20.462   6.6965  -1.3108   6.4532  -4.7647   10.515   0.7762   8.1736   20.214   9.6013   20.710   9.3373 -0.4963932 13.39293 
1 1 1   10   19   31 o   23.081   6.6472   8.0351   4.9514   10.945   7.0067   5.1327   6.9981   25.512   9.7786   20.650   9.0066 4.862049 13.29440 
1 1 1   10   20    0 o   44.919   7.1857   21.654   6.0506   21.654   6.0506   21.654   6.0506   44.919   7.1857   44.919   7.1857 0.000000 0.000000 
1 1 1   10   20    2 o   33.569   5.8944   12.456   4.1035   7.4564   5.9538   16.981   5.6636   27.227   9.1990   39.911   7.3725 -12.68393 11.78873 
1 1 1   10   20    4 o   83.328   2.9348   69.847   4.8749   75.779   7.2615   64.979   6.5775   86.518   4.1965   80.137   4.1039 6.380966 5.869621 
1 1 1   10   20    6 o   35.943   5.8517   14.226   4.1310   11.831   6.1106   16.243   5.6061   32.919   9.0184   38.968   7.4593 -6.049519 11.70349 
1 1 1   10   20    8 o   61.071   4.4636   40.548   5.0837   30.214   8.1448   47.143   6.5068   53.982   7.5440   68.160   4.7732 -14.17809 8.927201 
1 1 1   10   20   10 o   21.408   6.4124   0.1626   4.5613   3.6893   7.8451  -1.6383   5.6062   25.081   10.123   17.735   7.8742 7.345856 12.82471 
1 1 1   10   20   12 o   74.657   3.6754   53.315   4.6764   64.330   9.9653   50.205   5.2956   78.880   6.3168   70.434   3.7593 8.446114 7.350801 
1 1 1   10   20   14 o   16.548   7.0302   0.0000   0.0000  ?   ?    0.3527   4.0623  ?   ?    16.548   7.0302      ?      ? 
1 1 1   10   20   16 f   26.311   6.8627   4.5697   3.3673   10.819   9.8027   3.7336   3.5855   32.554   11.738   20.069   7.1128 12.48439 13.72531 
1 1 1   10   20   18 o   80.537   3.6929   57.051   4.1792   81.071   11.850   53.639   4.4661   88.161   6.7209   72.913   3.0626 15.24775 7.385784 
1 1 1   10   20   20 o   28.264   6.5477   6.9739   2.3050   8.9772   11.033   6.8825   2.3570   31.019   12.185   25.510   4.7961 5.509382 13.09537 
1 1 1   10   20   22 o   36.589   7.2281   16.972   5.5613   11.105   10.072   19.546   6.6704   31.594   11.826   41.583   8.3145 -9.988472 14.45625 
1 1 1   10   20   24 o   33.857   7.7685   14.289   5.9076   11.568   11.010   15.388   7.0006   31.798   12.240   35.915   9.5703 -4.116858 15.53699 
1 1 1   10   20   26 o   18.176   6.1391  -6.8097   5.5906  -1.9234   10.074  -8.9845   6.7205   21.570   9.9580   14.783   7.1829 6.787639 12.27829 
1 1 1   10   20   28 o   29.361   7.6718   9.3524   5.7781   22.082   10.630   4.0136   6.8840   37.013   12.292   21.709   9.1839 15.30383 15.34361 
1 1 1   10   20   30 o   21.157   6.3550   5.2777   4.6971   2.8935   6.2546   8.3616   7.1134   18.921   8.3695   23.392   9.5654 -4.471066 12.71010 
1 1 1   10   21    1 o   92.376   2.9107   86.311   5.3724   81.784   7.5835   90.872   7.6119   89.919   4.2169   94.834   4.0133 -4.915367 5.821385 
1 1 1   10   21    3 o   97.154   2.8511   94.445   5.5118  105.804   8.3105   85.524   7.3645  102.310   4.0615   91.997   4.0026 10.31228 5.702298 
1 1 1   10   21    5 o   27.940   6.4675   8.0808   4.1831   7.1216   6.1291   8.9172   5.7234   26.908   9.3226   28.972   8.9668 -2.063446 12.93503 
1 1 1   10   21    7 o   79.033   3.7472   61.652   5.6857   71.523   9.7607   56.582   6.9950   83.475   5.8465   74.590   4.6890 8.885384 7.494499 
1 1 1   10   21    9 o   41.277   6.2979   18.931   4.9352   18.245   7.9924   19.354   6.2742   40.229   9.9712   42.326   7.6960 -2.097324 12.59574 
1 1 1   10   21   11 o   99.554   3.4402   99.983   6.4191  104.831   11.355   97.706   7.7820  100.956   5.6235   98.153   3.9642 2.803040 6.880346 
1 1 1   10   21   13 o   68.799   4.5883   0.0000   0.0000  ?   ?    48.183   6.3135  ?   ?    68.799   4.5883      ?      ? 
1 1 1   10   21   15 o   40.361   6.6948   16.322   4.4622   22.144   10.099   14.910   4.9740   43.514   11.449   37.209   6.9422 6.304691 13.38959 
1 1 1   10   21   17 o   50.417   5.6920   25.304   3.6484   30.429   10.647   24.622   3.8835   51.591   10.679   49.243   3.9433 2.348396 11.38397 
1 1 1   10   21   19 o   80.625   4.4308   66.843   6.6101   71.604   12.000   64.769   7.9200   81.972   7.3196   79.277   4.9951 2.695137 8.861616 
1 1 1   10   21   21 o   37.636   6.0959   20.820   3.4036   7.7656   10.307   22.418   3.6059   28.525   11.566   46.748   3.8568 -18.22312 12.19171 
1 1 1   10   21   23 o   42.559   7.3748   21.555   5.8484   22.639   10.772   21.102   6.9641   42.051   12.135   43.068   8.3842 -1.016289 14.74953 
1 1 1   10   21   25 o   31.147   7.9653   12.309   6.2738   12.955   10.124   11.906   7.9936   31.612   11.852   30.683   10.645 0.9288464 15.93062 
1 1 1   10   21   27 o   32.293   9.8867   0.0000   0.0000  ?   ?    14.274   6.9834  ?   ?    32.293   9.8867      ?      ? 
1 1 1   10   21   29 o   19.357   5.9018   1.3332   4.7028   7.6762   6.2876  -6.7209   7.0851   23.503   9.2071   15.211   7.3860 8.291929 11.80360 
1 1 1   10   22    0 o   50.962   6.7362   27.801   6.6766   27.801   6.6766   27.801   6.6766   50.962   6.7362   50.962   6.7362 0.000000 0.000000 
1 1 1   10   22    2 o   60.096   4.6913   37.136   5.4753   39.185   8.9670   35.918   6.9137   61.154   7.3315   59.039   5.8553 2.115887 9.382676 
1 1 1   10   22    4 o   48.455   5.3285   23.841   4.9992   28.120   8.4143   21.506   6.2151   51.491   8.1708   45.420   6.8418 6.070644 10.65698 
1 1 1   10   22    6 o   29.550   7.6305   8.5440   5.8653   8.4652   8.0449   8.6334   8.5695   29.312   10.628   29.788   10.952 -0.4758186 15.26095 
1 1 1   10   22    8 o   28.293   7.2849   5.3462   5.8558  -1.4786   7.8018   14.152   8.8618   21.067   9.3296   35.519   11.191 -14.45119 14.56975 
1 1 1   10   22   10 o   21.565   6.8268  -2.4311   6.0745  -2.7755   8.4666  -2.0657   8.7205   21.195   9.5323   21.936   9.7751 -0.7415714 13.65352 
1 1 1   10   22   12 o   48.176   6.5447   26.449   5.2158   23.768   10.651   27.295   5.9822   44.960   11.724   51.392   5.8202 -6.431839 13.08949 
1 1 1   10   22   14 o   74.166   4.0391   57.400   4.8721   55.463   10.487   57.933   5.5019   72.693   7.2131   75.638   3.6370 -2.944969 8.078109 
1 1 1   10   22   16 f   46.443   5.9480   20.683   3.9864   28.820   10.418   19.287   4.3148   49.605   10.801   43.280   4.9846 6.324455 11.89591 
1 1 1   10   22   18 o   61.253   4.8127   39.635   3.9331   40.330   10.838   39.530   4.2209   60.137   9.0109   62.368   3.3838 -2.231407 9.625355 
1 1 1   10   22   20 o   30.381   7.5466   10.820   5.4803   10.577   9.7507   10.933   6.6259   30.424   11.572   30.338   9.6897 0.8686829E-01 15.09321 
1 1 1   10   22   22 o   37.109   6.9295   12.606   3.6707   24.274   11.072   11.165   3.8907   42.472   12.318   31.747   6.3520 10.72430 13.85906 
1 1 1   10   22   24 o   21.493   6.8055  -1.4981   5.3711   5.0150   10.270  -3.9499   6.3015   26.281   11.172   16.705   7.7744 9.575577 13.61092 
1 1 1   10   22   26 o   12.994   6.4730   0.0000   0.0000  ?   ?  -13.8768   6.7302  ?   ?    12.994   6.4730      ?      ? 
1 1 1   10   22   28 o   16.844   5.6754  -6.4825   5.6293 -15.7804   8.8089  -0.0644   7.3187   14.823   7.3873   18.865   8.6179 -4.042092 11.35083 
1 1 1   10   23    1 o   16.938   5.5600  -5.2435   4.5767  -8.3628   6.7350  -2.5671   6.2384   15.821   7.5673   18.055   8.1480 -2.234521 11.12001 
1 1 1   10   23    3 o   41.707   5.8235   18.909   4.7426   16.285   6.9029   21.255   6.5271   38.306   9.1273   45.108   7.2350 -6.801804 11.64697 
1 1 1   10   23    5 o  100.602   3.4978  105.388   6.7873   94.875   10.833  112.183   8.7086   96.074   5.6376  105.129   4.1419 -9.054390 6.995533 
1 1 1   10   23    7 o   20.062   6.2857  -1.5308   5.0659  -5.0739   7.9998   0.8411   6.5455   19.241   8.8794   20.882   8.8993 -1.641403 12.57147 
1 1 1   10   23    9 o   24.738   7.1148   3.5637   5.3324   5.1445   8.9065   2.6804   6.6575   26.919   10.818   22.556   9.2437 4.362923 14.22969 
1 1 1   10   23   11 o   32.679   7.2281   9.4695   5.5576   20.310   9.2175   3.2775   6.9662   41.938   10.894   23.420   9.5032 18.51736 14.45617 
1 1 1   10   23   13 o   36.120   6.4925   15.823   4.6166   10.256   8.9619   17.834   5.3863   31.032   11.220   41.208   6.5355 -10.17554 12.98502 
1 1 1   10   23   15 o   28.686   6.8541   8.5551   4.0889   9.2767   9.0089   8.3679   4.5887   29.931   11.188   27.440   7.9206 2.491394 13.70817 
1 1 1   10   23   17 o   41.845   5.9878   13.915   3.7478   32.960   10.064   10.849   4.0383   52.479   9.9497   31.212   6.6648 21.26618 11.97560 
1 1 1   10   23   19 o   71.417   4.3260   53.235   4.4597   55.074   11.277   52.894   4.8555   70.749   7.9696   72.085   3.3679 -1.336754 8.651992 
1 1 1   10   23   21 o   38.092   6.2236   8.1687   3.5935   39.785   10.859   4.2806   3.8081   55.950   10.071   20.235   7.3143 35.71584 12.44715 
1 1 1   10   23   23 o   22.640   7.2663   0.0000   0.0000  ?   ?    6.0197   3.7227  ?   ?    22.640   7.2663      ?      ? 
1 1 1   10   23   25 o   24.217   5.7879   7.3587   2.4426   5.1658   10.532   7.4833   2.5110   22.827   10.400   25.608   5.0835 -2.781166 11.57585 
1 1 1   10   24    0 o   24.956   12.011   9.7548   6.8867   9.7548   6.8867   9.7548   6.8867   24.956   12.011   24.956   12.011 0.000000 0.000000 
1 1 1   10   24    2 o   29.445   7.0109   8.8792   4.9884   12.157   7.2645   5.9543   6.8619   33.000   10.080   25.889   9.7472 7.110689 14.02171 
1 1 1   10   24    4 o   42.474   6.7409   20.202   5.4625   20.187   8.8837   20.212   6.9267   41.994   10.576   42.954   8.3613 -0.9596100 13.48177 
1 1 1   10   24    6 o   45.933   6.3787   21.862   5.6620   31.170   9.2082   16.204   7.1797   53.949   8.5341   37.918   9.4826 16.03136 12.75735 
1 1 1   10   24    8 o   43.974   6.8602   21.538   5.7451   24.136   9.3366   19.955   7.2882   45.736   10.434   42.212   8.9098 3.524502 13.72039 
1 1 1   10   24   10 f   20.802   6.0863  -0.1995   4.9176 -15.3698   9.0593   6.1379   5.8553   16.591   8.1217   25.012   9.0670 -8.420649 12.17259 
1 1 1   10   24   12 o   63.135   4.9331   46.126   5.3180   34.234   9.7913   51.102   6.3337   55.722   8.7859   70.547   4.4889 -14.82504 9.866199 
1 1 1   10   24   14 o   29.005   7.2709   9.2117   4.9032   10.907   9.2801   8.5554   5.7751   30.639   11.375   27.371   9.0599 3.267853 14.54184 
1 1 1   10   24   16 o   21.857   6.5313  -2.3815   3.8447   11.144   9.6723  -4.9196   4.1899   31.148   11.603   12.565   6.0002 18.58272 13.06251 
1 1 1   10   24   18 o   55.704   5.5652   36.883   4.1475   32.323   10.293   37.767   4.5317   50.829   10.483   60.579   3.7403 -9.749340 11.13045 
1 1 1   10   24   20 o   61.754   3.6913   0.0000   0.0000  ?   ?    39.124   4.5591  ?   ?    61.754   3.6913      ?      ? 
1 1 1   10   24   22 o   25.845   7.0508   0.0000   0.0000  ?   ?    7.9977   3.7448  ?   ?    25.845   7.0508      ?      ? 
1 1 1   10   24   24 o   20.041   6.4435   3.3093   5.6220  -0.0912   9.8889   4.9332   6.8338   19.465   9.2765   20.617   8.9453 -1.151731 12.88693 
1 1 1   10   25    1 f   50.020   5.8134   27.870   5.4295   17.371   7.5164   39.326   7.8516   38.824   9.6983   61.216   6.4130 -22.39205 11.62683 
1 1 1   10   25    3 o   17.250   5.7603  -6.8358   5.1507  -7.8949   8.2463  -6.1582   6.5955   18.093   8.5506   16.408   7.7208 1.684347 11.52061 
1 1 1   10   25    5 o   38.958   6.8865   17.797   5.3092   15.796   8.4237   19.115   6.8385   36.641   10.782   41.276   8.5700 -4.635246 13.77300 
1 1 1   10   25    7 o   20.402   6.4842  -2.1231   5.3752  -0.1311   8.6920  -3.3566   6.8399   22.572   9.9395   18.233   8.3300 4.338900 12.96848 
1 1 1   10   25    9 o   21.785   6.9333  -2.6345   6.6081   2.6217   8.7762  -9.5155   10.041   24.092   10.287   19.477   9.2980 4.614923 13.86651 
1 1 1   10   25   11 o   25.189   7.1425   5.4885   5.5870   2.1690   8.7814   7.7460   7.2416   23.498   10.167   26.881   10.034 -3.383795 14.28490 
1 1 1   10   25   13 o   33.826   6.8155   14.086   4.6913   11.108   8.9566   15.213   5.5072   30.972   11.215   36.680   7.7472 -5.707626 13.63090 
1 1 1   10   25   15 o   43.170   7.2203   22.879   6.0085   23.466   9.7504   22.519   7.6292   42.730   11.253   43.610   9.0499 -0.8795891 14.44052 
1 1 1   10   25   17 f   15.239   6.7938   0.0000   0.0000  ?   ?   -0.8439   4.2165  ?   ?    15.239   6.7938      ?      ? 
1 1 1   10   25   19 o   49.551   4.5893   0.0000   0.0000  ?   ?    26.187   4.5481  ?   ?    49.551   4.5893      ?      ? 
1 1 1   10   25   21 o   36.731   6.7513   18.121   4.0569   20.887   10.839   17.671   4.3749   33.770   12.327   39.692   5.5111 -5.922058 13.50270 
1 1 1   10   26    0 o   12.560   8.7593  -5.1311   7.5897  -5.1311   7.5897  -5.1311   7.5897   12.560   8.7593   12.560   8.7593 0.000000 0.000000 
1 1 1   10   26    2 o   27.975   8.3816   3.5029   6.9173   0.3602   7.8601   14.296   14.566   21.511   9.4623   34.439   13.837 -12.92766 16.76326 
1 1 1   10   26    4 o   32.981   8.7397   12.124   7.4653   8.8424   9.1455   18.677   12.924   28.754   11.137   37.207   13.472 -8.452515 17.47930 
1 1 1   10   26    6 o   34.786   8.5498   13.598   7.2398   7.9908   9.0244   23.723   12.127   27.941   11.007   41.631   13.086 -13.68983 17.09966 
1 1 1   10   26    8 o   27.852   7.3109   8.2797   5.6962   3.1321   9.1713   11.512   7.2679   24.607   10.512   31.098   10.164 -6.490801 14.62182 
1 1 1   10   26   10 o   25.200   9.9592   0.0000   0.0000  ?   ?    5.5943   7.4109  ?   ?    25.200   9.9592      ?      ? 
1 1 1   10   26   12 o   35.569   8.4720   0.0000   0.0000  ?   ?    15.068   5.9491  ?   ?    35.569   8.4720      ?      ? 
1 1 1   10   26   14 o   63.168   4.7702   0.0000   0.0000  ?   ?    41.860   6.0265  ?   ?    63.168   4.7702      ?      ? 
1 1 1   10   26   16 o   21.176   6.7344   0.4809   5.8262   3.2507   9.3797  -1.2592   7.4344   23.297   10.284   19.056   8.6970 4.241512 13.46871 
1 1 1   10   26   18 o   30.310   6.4113   13.080   4.0907   8.2072   9.6315   14.153   4.5185   25.894   10.904   34.726   6.7468 -8.831732 12.82261 
1 1 1   10   26   20 o   29.104   6.2524   13.798   4.0925   8.3825   10.240   14.827   4.4645   23.636   10.561   34.572   6.6958 -10.93572 12.50473 
1 1 1   10   27    1 o   33.268   7.2217   13.210   5.2934   11.542   7.4368   14.923   7.5363   31.306   10.281   35.230   10.144 -3.924089 14.44333 
1 1 1   10   27    3 o   26.998   7.2882   6.6259   5.3537   10.686   8.8428   4.2765   6.7265   30.588   11.137   23.408   9.4040 7.179745 14.57637 
1 1 1   10   27    5 o   63.821   5.1614   43.114   6.4584   52.349   10.479   37.459   8.2010   68.917   7.6029   58.725   6.9825 10.19217 10.32277 
1 1 1   10   27    7 o   23.314   6.9348   3.2844   5.4581   6.7873   8.5098   0.8360   7.1143   26.091   10.538   20.536   9.0179 5.555485 13.86962 
1 1 1   10   27    9 o   26.399   6.7855   8.3222   5.1066   1.1051   8.8538   11.920   6.2511   22.073   9.8424   30.725   9.3435 -8.651724 13.57106 
1 1 1   10   27   11 o   21.823   6.3990   2.6303   4.8451  -4.6482   8.6223   5.9891   5.8573   19.472   9.0745   24.175   9.0244 -4.702639 12.79792 
1 1 1   10   27   13 o   20.825   6.2941   3.1008   4.6365  -1.9503   8.8364   5.0198   5.4465   19.860   9.2287   21.791   8.5612 -1.930470 12.58823 
1 1 1   10   27   15 o   30.465   7.1096   12.694   4.7046   12.963   9.7722   12.613   5.3675   29.449   11.490   31.480   8.3761 -2.031435 14.21919 
1 1 1   10   27   17 f   13.258   4.6987  -8.2043   4.0589 -12.5945   9.1452  -7.1273   4.5295   15.165   7.5535   11.351   5.5906 3.813646 9.397310 
1 1 1   10   28    0 f   9.7528   7.1293 -12.7035   7.3075 -12.7035   7.3075 -12.7035   7.3075   9.7528   7.1293   9.7528   7.1293 0.000000 0.000000 
1 1 1   10   28    2 o   20.773   6.5859  -0.3373   5.5207  -1.3465   9.0749   0.2556   6.9559   21.457   9.7431   20.090   8.8640 1.367393 13.17187 
1 1 1   10   28    4 o   38.052   7.8956   17.544   6.3722   24.976   10.308   12.947   8.1068   43.837   11.582   32.266   10.734 11.57105 15.79114 
1 1 1   10   28    6 o   27.279   7.4589   8.2204   5.7914   7.3017   8.4696   9.0272   7.9370   26.615   10.606   27.943   10.490 -1.328827 14.91774 
1 1 1   10   28    8 o   24.054   6.9169   6.2769   5.0868   5.9380   8.6954   6.4532   6.2719   24.370   10.316   23.739   9.2169 0.6310425 13.83385 
1 1 1   10   28   10 o   22.606   6.7343  -1.8554   6.0575   13.683   9.1818 -13.8307   8.0606   30.452   11.313   14.761   7.3097 15.69124 13.46866 
1 1 1   10   28   12 o   19.431   6.1543   1.5450   4.7363  -0.7552   8.7171   2.5085   5.6417   19.750   9.1730   19.112   8.2071 0.6375027 12.30857 
1 1 1   10   28   14 o   21.002   6.5946   3.2762   4.7719   11.718   9.6409   0.5369   5.4918   25.318   10.795   16.685   7.5771 8.633135 13.18922 
1 1 1   10   29    1 o   31.470   7.5567   13.706   6.2576   6.1677   8.8087   21.386   8.8911   24.444   10.367   38.496   10.997 -14.05255 15.11348 
1 1 1   10   29    3 o   28.566   7.8472   10.976   6.6789   5.9973   9.2765   16.335   9.6239   24.500   10.522   32.632   11.644 -8.132608 15.69433 
1 1 1   10   29    5 o   29.440   7.5774   11.342   6.6247   1.6487   9.3686   21.035   9.3689   21.810   9.9023   37.069   11.472 -15.25906 15.15489 
1 1 1   10   29    7 o   33.334   7.3967   15.488   5.7281   27.868   9.4973   8.4095   7.1813   42.142   11.109   24.526   9.7686 17.61662 14.79337 
1 1 1   10   29    9 o   19.257   6.4062  -4.4042   6.9195   10.446   9.6977 -19.8057   9.8761   24.187   10.575   14.328   7.2332 9.859421 12.81247 
1 1 1   10   29   11 o   21.372   6.3892   3.5798   5.3088  -5.6403   8.8191   8.8194   6.6482   17.622   8.4841   25.123   9.5555 -7.501215 12.77838 
1 1 1   10   30    0 o   25.937   13.688   14.738   9.3640   14.738   9.3640   14.738   9.3640   25.937   13.688   25.937   13.688 0.000000 0.000000 
1 1 1   10   30    2 o   22.060   7.1309   2.4890   6.8808   10.085   11.015  -2.3719   8.8116   25.489   11.207   18.630   8.8208 6.858843 14.26175 
1 1 1   10   30    4 o   21.271   6.7339   2.4741   6.1635  -3.8428   9.9229   6.4422   7.8646   19.255   9.2040   23.287   9.8321 -4.032320 13.46789 
1 1 1   11    0    1 o  200.362   2.0764  401.629   8.3185  401.629   8.3185  401.629   8.3185  200.362   2.0764  200.362   2.0764 0.000000 0.000000 
1 1 1   11    0    3 o  466.296   4.1562  2175.95   38.753  2175.95   38.753  2175.95   38.753  466.296   4.1562  466.296   4.1562 0.000000 0.000000 
1 1 1   11    0    5 f  427.198   4.6576  1826.77   39.784  1826.77   39.784  1826.77   39.784  427.198   4.6576  427.198   4.6576 0.000000 0.000000 
1 1 1   11    0    7 o  220.335   2.4568  485.731   10.823  485.731   10.823  485.731   10.823  220.335   2.4568  220.335   2.4568 0.000000 0.000000 
1 1 1   11    0    9 o  692.678   5.1725  4802.10   71.648  4802.10   71.648  4802.10   71.648  692.678   5.1725  692.678   5.1725 0.000000 0.000000 
1 1 1   11    0   11 o   41.086   3.8758   17.335   3.1322   17.335   3.1322   17.335   3.1322   41.086   3.8758   41.086   3.8758 0.000000 0.000000 
1 1 1   11    0   13 o   23.260   7.7589   6.9605   3.2066   6.9605   3.2066   6.9605   3.2066   23.260   7.7589   23.260   7.7589 0.000000 0.000000 
1 1 1   11    0   15 o   30.768   6.6974   10.725   3.6078   10.725   3.6078   10.725   3.6078   30.768   6.6974   30.768   6.6974 0.000000 0.000000 
1 1 1   11    0   17 f  253.328   2.7827  642.448   14.095  642.448   14.095  642.448   14.095  253.328   2.7827  253.328   2.7827 0.000000 0.000000 
1 1 1   11    0   19 o  207.217   2.5810  429.892   10.693  429.892   10.693  429.892   10.693  207.217   2.5810  207.217   2.5810 0.000000 0.000000 
1 1 1   11    0   21 o   45.819   4.3751   21.619   3.9417   21.619   3.9417   21.619   3.9417   45.819   4.3751   45.819   4.3751 0.000000 0.000000 
1 1 1   11    0   23 o   58.928   3.7204   35.235   4.3487   35.235   4.3487   35.235   4.3487   58.928   3.7204   58.928   3.7204 0.000000 0.000000 
1 1 1   11    0   25 o   83.712   5.9688   71.834   9.8911   71.834   9.8911   71.834   9.8911   83.712   5.9688   83.712   5.9688 0.000000 0.000000 
1 1 1   11    0   27 o  181.168   2.7398  329.244   9.9221  329.244   9.9221  329.244   9.9221  181.168   2.7398  181.168   2.7398 0.000000 0.000000 
1 1 1   11    0   29 o   26.652   11.090   10.397   5.8673   10.397   5.8673   10.397   5.8673   26.652   11.090   26.652   11.090 0.000000 0.000000 
1 1 1   11    0   31 o   64.552   4.7651   42.800   6.0851   42.800   6.0851   42.800   6.0851   64.552   4.7651   64.552   4.7651 0.000000 0.000000 
1 1 1   11    0   33 o   12.779   8.7652  -3.1124   6.8167  -3.1124   6.8167  -3.1124   6.8167   12.779   8.7652   12.779   8.7652 0.000000 0.000000 
1 1 1   11    0   35 f   33.871   15.155   19.055   10.855   19.055   10.855   19.055   10.855   33.871   15.155   33.871   15.155 0.000000 0.000000 
1 1 1   11    0   37 o   18.842   11.997   3.6255   9.6525   3.6255   9.6525   3.6255   9.6525   18.842   11.997   18.842   11.997 0.000000 0.000000 
1 1 1   11    0   39 o   17.042   10.637   5.2317   7.1887   5.2317   7.1887   5.2317   7.1887   17.042   10.637   17.042   10.637 0.000000 0.000000 
1 1 1   11    1    0 o   66.016   2.8983   43.843   3.8109   43.843   3.8109   43.843   3.8109   66.016   2.8983   66.016   2.8983 0.000000 0.000000 
1 1 1   11    1    2 o  354.254   2.0287  1255.41   14.372  1242.92   20.176  1268.27   20.478  352.466   2.8622  356.041   2.8758 -3.574463 4.057388 
1 1 1   11    1    4 o  195.547   1.8796  382.999   7.1998  384.815   9.2997  380.281   11.375  196.135   2.3707  194.959   2.9173 1.175339 3.759109 
1 1 1   11    1    6 o  347.072   2.2993  1205.28   15.959  1205.04   22.700  1205.51   22.442  347.037   3.2706  347.106   3.2327 -0.6970215E-01 4.598615 
1 1 1   11    1    8 o  310.402   1.8583  963.838   11.536  962.401   16.362  965.258   16.267  310.172   2.6376  310.632   2.6183 -0.4608765 3.716515 
1 1 1   11    1   10 o  574.228   3.0775  3300.76   35.343  3292.86   49.919  3308.70   50.048  573.539   4.3518  574.917   4.3526 -1.377258 6.154953 
1 1 1   11    1   12 o  219.205   1.7034  482.974   7.3495  467.439   11.358  494.162   9.6394  216.150   2.6275  222.260   2.1685 -6.110321 3.406740 
1 1 1   11    1   14 o  218.999   1.5614  479.827   6.8390  477.635   9.6444  482.043   9.6995  218.497   2.2070  219.502   2.2094 -1.005722 3.122879 
1 1 1   11    1   16 o  175.828   1.7040  309.332   5.9903  304.901   8.3492  314.032   8.5994  174.532   2.3919  177.124   2.4275 -2.591782 3.407925 
1 1 1   11    1   18 o  108.409   1.9512  117.537   4.2118  115.935   5.6764  119.498   6.2823  107.596   2.6378  109.222   2.8759 -1.625992 3.902455 
1 1 1   11    1   20 o  191.221   1.7808  366.346   6.8087  365.754   9.5098  366.968   9.7526  191.067   2.4886  191.375   2.5480 -0.3082123 3.561696 
1 1 1   11    1   22 o  126.380   2.1936  159.384   5.1626  157.783   6.2357  162.872   9.2050  125.461   2.4851  127.298   3.6155 -1.837212 4.387251 
1 1 1   11    1   24 o   27.402   5.0047   8.0286   2.8085   9.8384   3.8809   6.0389   4.0693   30.506   6.5495   24.298   7.5691 6.207848 10.00934 
1 1 1   11    1   26 o  232.608   2.0347  544.254   9.4654  545.917   13.340  542.568   13.432  232.972   2.8631  232.243   2.8918 0.7292023 4.069396 
1 1 1   11    1   28 o  101.827   2.6545  102.465   5.1856  113.363   8.8466   96.761   6.4005  105.715   4.1842   97.939   3.2676 7.776596 5.308915 
1 1 1   11    1   30 o   30.699   5.8695   10.323   3.6902   10.073   5.2172   10.573   5.2203   30.339   8.3426   31.060   8.2587 -0.7217503 11.73907 
1 1 1   11    1   32 o   23.335   5.6003   2.8222   3.9489   11.041   5.6011  -5.3006   5.5683   31.487   8.6378   15.183   7.1303 16.30399 11.20056 
1 1 1   11    1   34 o   41.567   6.1839   20.165   5.0743   24.958   7.0639   15.053   7.2940   47.812   7.3871   35.321   9.9195 12.49083 12.36790 
1 1 1   11    1   36 o   24.936   7.2043   5.5997   5.6445   1.3331   10.421   7.3710   6.7147   23.993   10.689   25.879   9.6620 -1.885860 14.40864 
1 1 1   11    1   38 o   57.621   5.9028   38.322   6.3379   34.433   7.5713   47.428   11.585   54.645   6.9277   60.597   9.5593 -5.952679 11.80566 
1 1 1   11    2    1 o  226.819   1.5442  514.469   7.0040  506.705   9.7977  522.584   10.016  225.070   2.1766  228.568   2.1911 -3.498901 3.088414 
1 1 1   11    2    3 o  142.641   1.6358  203.507   4.6661  204.969   6.6544  202.094   6.5447  143.145   2.3244  142.137   2.3022 1.007095 3.271537 
1 1 1   11    2    5 o  512.473   2.9918  2626.41   30.315  2645.38   46.592  2612.49   39.921  514.038   4.5320  510.908   3.9069 3.130249 5.983505 
1 1 1   11    2    7 o  289.565   2.2459  836.792   12.773  827.870   16.527  850.027   20.130  287.667   2.8727  291.464   3.4532 -3.796936 4.491838 
1 1 1   11    2    9 o  421.963   2.5497  1783.61   21.326  1796.14   28.385  1767.37   32.316  423.685   3.3498  420.240   3.8450 3.445618 5.099466 
1 1 1   11    2   11 f  511.435   2.7782  2618.13   28.416  2626.83   40.396  2609.60   39.980  512.274   3.9428  510.595   3.9150 1.679535 5.556343 
1 1 1   11    2   13 o   60.312   2.1987   36.485   2.6458   39.021   3.7176   33.882   3.7662   62.443   2.9768   58.181   3.2366 4.261181 4.397433 
1 1 1   11    2   15 o  123.543   1.7430  151.303   4.2493  144.404   5.5204  161.334   6.6567  120.127   2.2978  126.960   2.6216 -6.833328 3.486038 
1 1 1   11    2   17 o   68.774   2.7515   47.252   3.2935   47.063   3.8092   47.812   6.5547   68.551   2.7784   68.996   4.7500 -0.4446487 5.502929 
1 1 1   11    2   19 o  221.587   2.1852  489.842   9.2133  484.951   11.366  499.216   15.734  220.052   2.5825  223.122   3.5258 -3.069611 4.370448 
1 1 1   11    2   21 o   57.834   2.5252   33.332   2.9025   31.558   3.8553   35.653   4.4098   56.079   3.4374   59.590   3.7001 -3.510696 5.050398 
1 1 1   11    2   23 o   42.618   3.5831   18.474   2.9809   13.618   4.1263   23.773   4.3109   36.670   5.6263   48.565   4.4382 -11.89553 7.166143 
1 1 1   11    2   25 o   77.171   2.6796   59.899   4.1087   58.716   5.4813   61.417   6.2075   76.336   3.5902   78.005   3.9789 -1.669083 5.359243 
1 1 1   11    2   27 o  216.304   2.0163  470.202   8.7160  465.943   12.071  474.842   12.598  215.300   2.8033  217.308   2.8987 -2.007645 4.032544 
1 1 1   11    2   29 o  105.075   2.7075  112.543   5.6500  119.634   7.7152  104.341   8.2971  108.763   3.5468  101.386   4.0918 7.376839 5.415060 
1 1 1   11    2   31 o   58.022   4.1536   33.496   4.6865   40.374   7.8145   29.633   5.8566   62.372   6.2644   53.672   5.4559 8.699722 8.307188 
1 1 1   11    2   33 o   39.576   5.8877   16.171   4.5525   11.354   5.7503   24.260   7.4521   31.674   8.7791   47.478   7.8479 -15.80409 11.77547 
1 1 1   11    2   35 o  111.205   4.7972  130.305   10.552  115.464   13.734  151.684   16.484  103.822   6.6143  118.588   6.9501 -14.76553 9.594436 
1 1 1   11    2   37 o   93.033   4.3312   93.669   7.2872   95.148   8.7032   90.200   13.328   95.671   4.5485   90.395   7.3721 5.275650 8.662416 
1 1 1   11    2   39 o   27.048   9.3464   11.560   6.1570   11.560   6.1570  ?   ?    27.048   9.3464  ?   ?       ?      ? 
1 1 1   11    3    0 o  219.087   2.4697  480.258   10.818  480.258   10.818  480.258   10.818  219.087   2.4697  219.087   2.4697 0.000000 0.000000 
1 1 1   11    3    2 o   62.240   2.5174   38.759   3.1324   38.479   4.3622   39.057   4.5008   62.009   3.5174   62.472   3.6022 -0.4623451 5.034721 
1 1 1   11    3    4 o  243.720   1.6058  593.813   7.8211  602.563   11.323  585.829   10.816  245.435   2.3067  242.005   2.2346 3.429932 3.211634 
1 1 1   11    3    6 o  198.284   1.5967  395.245   6.2834  375.177   9.3479  411.785   8.4865  193.666   2.4134  202.902   2.0913 -9.236115 3.193445 
1 1 1   11    3    8 o  300.757   1.9553  905.009   11.633  904.145   17.813  905.651   15.361  300.623   2.9626  300.891   2.5526 -0.2675171 3.910635 
1 1 1   11    3   10 o  403.191   2.4654  1630.50   19.734  1659.00   26.479  1594.90   29.595  407.181   3.2515  399.201   3.7068 7.980103 4.930788 
1 1 1   11    3   12 o  265.247   2.1838  704.853   11.444  699.180   17.574  709.029   15.080  264.304   3.3245  266.191   2.8325 -1.887299 4.367542 
1 1 1   11    3   14 o  245.457   1.6455  602.630   8.0741  609.339   11.632  596.391   11.217  246.773   2.3567  244.141   2.2972 2.632187 3.291090 
1 1 1   11    3   16 o  129.941   1.6810  169.193   4.3534  171.271   5.9341  166.770   6.4062  130.812   2.2682  129.070   2.4817 1.741852 3.362061 
1 1 1   11    3   18 o  156.706   1.9588  246.095   6.0988  247.219   8.1797  244.689   9.1520  157.124   2.6030  156.289   2.9279 0.8346558 3.917664 
1 1 1   11    3   20 o   83.392   1.9283   69.614   3.1649   69.227   4.1192   70.170   4.9449   83.126   2.4777   83.658   2.9554 -0.5317001 3.856595 
1 1 1   11    3   22 o   61.932   2.4144   38.887   2.9239   40.341   3.7989   36.774   4.5796   63.399   2.9960   60.465   3.7870 2.933941 4.828842 
1 1 1   11    3   24 o   61.096   2.6893   38.170   3.2224   41.366   4.2781   33.978   4.8991   64.147   3.3347   58.045   4.2201 6.101830 5.378601 
1 1 1   11    3   26 o   23.899   5.4326   5.6374   2.9507   4.3538   3.8994   7.3572   4.5135   21.424   7.4347   26.374   7.9232 -4.949760 10.86517 
1 1 1   11    3   28 o   54.738   3.3524   29.983   3.6316   26.729   4.7362   34.626   5.6576   51.226   4.6229   58.249   4.8563 -7.023140 6.704841 
1 1 1   11    3   30 o   45.350   4.5323   21.512   3.8592   14.719   5.2264   29.657   5.7227   36.918   7.3391   53.783   5.3202 -16.86508 9.064555 
1 1 1   11    3   32 o   68.564   3.7749   48.253   5.0410   47.429   6.4169   49.582   8.1470   68.034   4.7160   69.094   5.8956 -1.059685 7.549759 
1 1 1   11    3   34 f   47.656   8.8109   29.921   8.5575   34.451   12.249   25.601   11.961   51.709   12.055   43.602   12.853 8.107365 17.62172 
1 1 1   11    3   36 f   20.969   6.6701  -2.5775   5.4444  -6.6422   6.5242   6.7454   9.8807   15.504   7.4235   26.434   11.084 -10.93053 13.34015 
1 1 1   11    3   38 o   20.856   6.6904   0.5681   6.0361   1.5811   7.8302  -0.9156   9.4762   20.837   9.2746   20.875   9.6452 -0.3854370E-01 13.38088 
1 1 1   11    4    1 o  110.467   1.9057  121.422   4.1784  127.215   6.3715  117.052   5.5348  112.764   2.8252  108.171   2.5584 4.593681 3.811405 
1 1 1   11    4    3 o  480.011   2.6172  2305.48   25.122  2324.94   35.880  2286.78   35.187  481.995   3.7220  478.027   3.6805 3.967987 5.234408 
1 1 1   11    4    5 o   85.454   1.7608   73.008   2.9886   73.380   4.5034   72.715   3.9952   85.647   2.6291   85.261   2.3429 0.3856659 3.521540 
1 1 1   11    4    7 o  191.205   1.4590  365.666   5.5723  365.812   8.0855  365.535   7.6902  191.240   2.1140  191.170   2.0113 0.7037354E-01 2.917938 
1 1 1   11    4    9 o  133.721   1.6830  178.608   4.4959  173.725   6.1820  184.091   6.5503  131.784   2.3455  135.658   2.4143 -3.873779 3.366022 
1 1 1   11    4   11 o  114.972   1.4949  132.082   3.3545  132.908   5.3739  131.554   4.2937  115.263   2.3311  114.682   1.8720 0.5803299 2.989754 
1 1 1   11    4   13 o  144.006   1.4742  207.315   4.2441  212.839   6.1089  202.161   5.9006  145.859   2.0941  142.153   2.0754 3.705460 2.948354 
1 1 1   11    4   15 o  209.943   1.6638  441.594   6.8988  438.304   10.610  444.004   9.0805  209.249   2.5352  210.636   2.1555 -1.386154 3.327663 
1 1 1   11    4   17 o  108.282   1.9274  119.078   4.0097  123.772   5.0710  111.246   6.5499  111.194   2.2803  105.369   3.1081 5.824783 3.854814 
1 1 1   11    4   19 o   19.821   4.8660   3.2970   2.2928   2.4638   2.8552   4.8098   3.8474   17.337   6.3269   22.305   7.3948 -4.968571 9.732003 
1 1 1   11    4   21 o   69.533   2.1792   48.661   2.9009   49.043   3.6209   47.976   4.8472   69.949   2.5882   69.117   3.5066 0.8319855 4.358305 
1 1 1   11    4   23 o  188.493   1.8187  356.477   6.8307  358.894   9.2846  353.626   10.085  189.212   2.4535  187.773   2.6854 1.439377 3.637474 
1 1 1   11    4   25 o   28.071   4.9325   7.8653   2.8758   4.2676   3.7532   12.981   4.4753   21.160   7.2987   34.983   6.6369 -13.82251 9.865069 
1 1 1   11    4   27 o   68.370   2.6564   46.609   3.5561   44.395   4.5386   50.129   5.7233   66.353   3.4200   70.387   4.0656 -4.034798 5.312778 
1 1 1   11    4   29 o  102.376   2.6304  104.577   4.9961  102.146   5.9993  110.079   9.0249  100.680   2.9794  104.072   4.3359 -3.392204 5.260846 
1 1 1   11    4   31 o  141.984   2.4565  204.408   6.7337  205.932   8.5009  201.841   11.032  142.910   2.9742  141.059   3.9105 1.850327 4.913030 
1 1 1   11    4   33 o   31.729   7.5421   11.843   5.8247   14.393   7.0721   6.4647   10.270   35.139   9.7348   28.319   11.522 6.819475 15.08422 
1 1 1   11    4   35 o   31.969   8.3168   11.027   7.2276   5.7415   9.8344   17.235   10.658   27.091   11.189   36.847   12.308 -9.756296 16.63355 
1 1 1   11    4   37 o   45.819   6.7381   25.869   4.5021   25.933   4.9061   25.526   11.330   49.508   4.9548   42.129   12.532 7.379322 13.47622 
1 1 1   11    4   39 o   19.681   7.4912   4.8111   4.0885   4.8111   4.0885  ?   ?    19.681   7.4912  ?   ?       ?      ? 
1 1 1   11    5    0 o  617.866   4.6498  3820.40   57.452  3820.40   57.452  3820.40   57.452  617.866   4.6498  617.866   4.6498 0.000000 0.000000 
1 1 1   11    5    2 o  133.381   1.8879  178.189   4.6234  177.422   8.4068  178.521   5.5358  133.166   3.1565  133.597   2.0718 -0.4315338 3.775727 
1 1 1   11    5    4 o  284.875   1.9315  811.297   10.827  814.895   16.917  808.800   14.091  285.400   2.9637  284.350   2.4777 1.050323 3.862969 
1 1 1   11    5    6 o  183.824   1.5671  336.046   5.6344  347.178   9.0263  328.940   7.2121  186.299   2.4225  181.349   1.9885 4.950592 3.134113 
1 1 1   11    5    8 o  185.098   1.7360  342.709   6.4202  343.203   9.2905  342.256   8.8823  185.225   2.5079  184.972   2.4010 0.2529449 3.471925 
1 1 1   11    5   10 o  395.053   2.6996  1563.73   20.201  1557.86   34.632  1566.75   24.871  394.425   4.3902  395.682   3.1428 -1.257202 5.399164 
1 1 1   11    5   12 o  304.364   1.8550  927.177   11.288  917.737   16.124  936.252   15.809  302.841   2.6622  305.887   2.5841 -3.045441 3.710083 
1 1 1   11    5   14 o   99.021   1.6168   98.771   3.1500   94.320   4.8556  102.005   4.1392   97.074   2.5010  100.967   2.0498 -3.892303 3.233653 
1 1 1   11    5   16 o  121.453   3.5873  147.882   8.7138  147.882   8.7138  ?   ?   121.453   3.5873  ?   ?       ?      ? 
1 1 1   11    5   18 o   80.827   3.5169   63.475   4.4425   69.311   10.453   62.189   4.9077   82.881   6.3063   78.774   3.1151 4.106926 7.033719 
1 1 1   11    5   20 o  134.341   2.2158  178.919   5.6373  187.391   9.7834  174.709   6.8974  136.636   3.5801  132.046   2.6117 4.589340 4.431511 
1 1 1   11    5   22 o   99.612   1.8303   95.388   3.4772   86.849   4.2368  113.006   6.0861   93.096   2.2755  106.128   2.8674 -13.03248 3.660544 
1 1 1   11    5   24 o  222.501   2.2695  498.066   10.039  499.346   13.489  496.477   15.030  222.892   3.0258  222.110   3.3834 0.7824402 4.539049 
1 1 1   11    5   26 o  102.723   2.4728  105.937   5.0804  105.937   5.0804  ?   ?   102.723   2.4728  ?   ?       ?      ? 
1 1 1   11    5   28 o   21.876   6.0264   3.5970   3.6442   4.0152   4.4045   2.6893   6.4887   21.346   7.8514   22.406   9.1445 -1.060076 12.05270 
1 1 1   11    5   30 o   72.713   4.0976   51.360   4.7473   49.327   5.2613   60.266   11.012   69.746   3.7717   75.681   7.2756 -5.935364 8.195142 
1 1 1   11    5   32 o   84.754   3.4738   74.451   5.7736   76.837   7.5412   71.072   8.9747   86.667   4.3507   82.842   5.4168 3.825150 6.947665 
1 1 1   11    5   34 o   32.191   6.2496   13.457   3.8573   14.807   4.1889   5.9314   9.8930   37.452   5.5922   26.930   11.178 10.52249 12.49921 
1 1 1   11    5   36 o   26.639   6.8576   8.0526   4.0960   8.2021   4.4893   7.3101   10.006   26.357   7.8987   26.920   11.212 -0.5631886 13.71522 
1 1 1   11    5   38 o   29.519   5.6447   13.413   4.1502   16.687   4.5879  -1.3305   9.7360   38.526   5.9543   20.512   9.5916 18.01335 11.28948 
1 1 1   11    6    1 o  308.856   2.0007  953.576   12.252  948.810   16.273  959.811   18.616  307.974   2.6420  309.738   3.0052 -1.764221 4.001398 
1 1 1   11    6    3 o  172.971   1.4657  299.325   5.0685  296.214   7.2435  302.310   7.0947  172.089   2.1046  173.852   2.0404 -1.762894 2.931323 
1 1 1   11    6    5 o  244.037   1.6219  595.780   7.9145  583.762   11.200  607.765   11.185  241.578   2.3182  246.496   2.2688 -4.917953 3.243704 
1 1 1   11    6    7 o  161.503   1.5730  260.617   5.0505  258.315   6.7672  263.512   7.5879  160.701   2.1055  162.305   2.3375 -1.603439 3.146009 
1 1 1   11    6    9 o  333.948   2.4119  1111.96   15.012  1127.67   26.684  1104.69   18.157  335.616   3.9754  332.279   2.7323 3.337006 4.823784 
1 1 1   11    6   11 o  164.607   1.4185  271.127   4.6404  270.399   6.9611  271.709   6.2254  164.404   2.1171  164.809   1.8887 -0.4046021 2.837076 
1 1 1   11    6   13 o   78.085   2.1341   63.305   2.9887   55.850   5.4719   66.474   3.5680   74.665   3.6643   81.505   2.1888 -6.840538 4.268227 
1 1 1   11    6   15 o  187.121   1.5848  348.630   5.8196  359.849   9.2292  341.225   7.4981  189.591   2.4340  184.651   2.0303 4.939682 3.169636 
1 1 1   11    6   17 f  192.525   1.8957  370.997   7.2788  373.973   10.722  368.453   9.9134  193.230   2.7743  191.819   2.5841 1.411148 3.791310 
1 1 1   11    6   19 o   57.810   2.4419   33.482   2.6652   33.371   3.2662   33.702   4.6105   57.701   2.8303   57.920   3.9801 -0.2193108 4.883835 
1 1 1   11    6   21 f   85.230   1.8855   71.102   3.0009   68.157   3.6078   77.712   5.4057   82.476   2.1872   87.984   3.0720 -5.508003 3.771029 
1 1 1   11    6   23 o   75.587   2.2998   56.715   2.9365   56.108   3.3437   58.762   6.1396   74.815   2.2346   76.358   4.0202 -1.543045 4.599567 
1 1 1   11    6   25 o   34.286   6.1695   12.833   4.2361   12.744   6.2409   12.910   5.7685   34.136   9.0088   34.436   8.4318 -0.2998238 12.33907 
1 1 1   11    6   27 o   52.382   4.0744   31.829   3.2607   34.461   3.6911   22.479   6.9578   58.455   3.1572   46.309   7.5124 12.14597 8.148894 
1 1 1   11    6   29 o  108.419   3.1933  121.564   4.4125  122.171   4.6993  117.039   12.827  110.314   2.1299  106.524   6.0209 3.790031 6.386539 
1 1 1   11    6   31 o   50.836   4.7383   24.060   4.4887   19.286   5.2982   36.202   8.4495   43.073   6.1502   58.598   7.2098 -15.52494 9.476597 
1 1 1   11    6   33 o   38.094   6.1476   21.603   3.8649   24.008   4.1638   6.6331   10.388   48.258   4.3142   27.931   11.513 20.32635 12.29511 
1 1 1   11    6   35 o   28.526   6.9502   9.5369   4.2788   10.046   4.6886   6.9996   10.466   29.417   7.8291   27.635   11.486 1.781542 13.90045 
1 1 1   11    6   37 o   23.634   6.8701   5.5031   4.2722   5.0237   4.6878   7.8525   10.378   21.325   8.0493   25.944   11.136 -4.619232 13.74015 
1 1 1   11    6   39 o   15.418   6.5781   1.1025   3.5834   1.1025   3.5834  ?   ?    15.418   6.5781  ?   ?       ?      ? 
1 1 1   11    7    0 o  115.863   2.1882  134.403   5.0666  134.403   5.0666  134.403   5.0666  115.863   2.1882  115.863   2.1882 0.000000 0.000000 
1 1 1   11    7    2 f   46.966   2.8245   22.045   2.5913   28.942   3.8152   16.138   3.5307   53.780   3.5470   40.152   4.3967 13.62799 5.649094 
1 1 1   11    7    4 o   88.490   1.6941   78.537   2.9881   75.281   4.3532   81.439   4.1089   86.749   2.5090   90.230   2.2769 -3.480995 3.388157 
1 1 1   11    7    6 o   50.237   2.7939   25.373   2.7924   23.920   4.0917   26.640   3.8203   48.882   4.1853   51.592   3.7024 -2.709633 5.587877 
1 1 1   11    7    8 o  322.247   2.0620  1038.93   13.115  1040.19   20.262  1038.02   17.205  322.399   3.1424  322.095   2.6708 0.3036804 4.124035 
1 1 1   11    7   10 o  273.367   1.7243  745.566   9.3950  772.503   13.971  723.329   12.694  277.857   2.5140  268.878   2.3605 8.979431 3.448536 
1 1 1   11    7   12 o  195.365   1.7043  379.791   6.2978  388.649   10.901  375.353   7.7156  197.041   2.7662  193.689   1.9918 3.351959 3.408644 
1 1 1   11    7   14 o  129.781   1.4857  170.262   3.8018  156.941   5.7501  180.609   5.0675  125.215   2.2961  134.346   1.8860 -9.131607 2.971358 
1 1 1   11    7   16 o  101.969   1.7885  104.420   3.5646  105.596   4.5928  102.637   5.6532  102.708   2.2358  101.230   2.7922 1.477921 3.577096 
1 1 1   11    7   18 o  115.098   1.8705  133.410   3.9919  134.516   4.8254  131.010   7.1054  115.905   2.0816  114.292   3.1085 1.612877 3.741086 
1 1 1   11    7   20 o   66.411   2.3820   39.037   2.6188   35.478   2.9113   54.126   5.9948   59.493   2.4467   73.328   4.0876 -13.83469 4.763958 
1 1 1   11    7   22 o  103.881   1.9867  110.522   3.5945  112.962   4.1873  103.690   7.0078  106.194   1.9715  101.567   3.4498 4.626923 3.973446 
1 1 1   11    7   24 o   32.364   4.6086   14.827   2.2252   16.802   2.4399   5.0628   5.4255   40.863   2.9855   23.866   8.7203 16.99670 9.217186 
1 1 1   11    7   26 o  121.358   2.7497  148.767   3.9617  148.729   4.1721  149.111   12.636  121.822   1.7124  120.893   5.2260 0.9290161 5.499394 
1 1 1   11    7   28 o  119.475   3.0529  151.199   4.3822  152.858   4.6363  137.300   13.421  123.448   1.8779  115.502   5.8098 7.945747 6.105727 
1 1 1   11    7   30 o   85.604   2.9134   80.212   3.8166   83.913   4.2683   65.450   8.5239   91.370   2.3357   79.838   5.3383 11.53178 5.826886 
1 1 1   11    7   32 o   66.802   3.3941   43.198   3.5552   41.584   3.9215   50.645   8.4243   64.094   3.0592   69.511   6.0597 -5.417923 6.788104 
1 1 1   11    7   34 o   41.444   6.8103   20.302   4.8388   20.593   5.4608   19.238   10.440   44.062   6.1968   38.826   12.129 5.236141 13.62060 
1 1 1   11    7   36 o   44.142   6.6114   25.135   3.9052   25.820   4.1734   20.310   11.073   49.936   4.1787   38.348   12.545 11.58798 13.22280 
1 1 1   11    7   38 o   18.683   5.8742   2.9438   3.3361   2.9604   3.5460   2.8162   9.8422   16.957   6.8215   20.408   9.5652 -3.450994 11.74848 
1 1 1   11    8    1 o  181.763   1.5752  329.853   5.6775  325.831   7.5303  335.151   8.6427  180.485   2.0861  183.041   2.3609 -2.556320 3.150485 
1 1 1   11    8    3 o   79.893   1.7920   63.701   2.8562   65.916   4.2190   61.826   3.8806   81.172   2.5988   78.615   2.4681 2.556671 3.584051 
1 1 1   11    8    5 o   80.081   1.8935   64.108   2.9754   64.440   4.6910   63.884   3.8487   80.250   2.9227   79.911   2.4081 0.3390732 3.786994 
1 1 1   11    8    7 o  211.062   1.6393  445.813   6.8208  444.823   10.572  446.519   8.9271  210.854   2.5071  211.271   2.1127 -0.4174805 3.278557 
1 1 1   11    8    9 o   62.522   2.0600   39.846   2.5100   35.457   3.8928   42.969   3.2838   59.514   3.2705   65.530   2.5056 -6.016071 4.119938 
1 1 1   11    8   11 o  195.486   1.7037  382.244   6.3226  383.147   10.806  381.774   7.7963  195.637   2.7619  195.336   1.9956 0.3009186 3.407406 
1 1 1   11    8   13 o   82.431   1.6462   68.246   2.6244   67.108   4.2808   68.932   3.3218   81.867   2.6145   82.994   2.0012 -1.126945 3.292487 
1 1 1   11    8   15 o  157.308   2.2734  242.203   5.9652  237.674   6.7426  258.517   12.796  154.092   2.1879  160.525   3.9858 -6.433472 4.546771 
1 1 1   11    8   17 o  157.917   1.8547  250.383   5.5417  251.390   6.8186  248.422   9.5117  158.440   2.1518  157.394   3.0216 1.046738 3.709489 
1 1 1   11    8   19 f   18.847   5.6912   0.0910   3.7582  -0.4247   5.8478   0.4540   4.9054   19.270   8.3167   18.424   7.7713 0.8460407 11.38247 
1 1 1   11    8   21 o   57.845   3.8065   33.986   4.3800   32.358   6.4422   35.386   5.9729   56.510   5.7001   59.179   5.0465 -2.668983 7.612985 
1 1 1   11    8   23 f   41.297   7.1995   19.139   5.9079   16.411   9.0214   21.186   7.8175   38.470   11.106   44.124   9.1642 -5.653248 14.39898 
1 1 1   11    8   25 f   77.722   3.3534   61.280   5.1944   61.758   7.6854   60.879   7.0479   77.954   4.9294   77.490   4.5477 0.4646225 6.706757 
1 1 1   11    8   27 o  104.728   2.2624  110.740   3.1330  110.757   3.3506  110.622   8.8368  105.120   1.5937  104.336   4.2348 0.7841721 4.524745 
1 1 1   11    8   29 o  128.087   2.2660  169.555   4.3951  171.692   4.8528  159.798   10.367  130.811   1.8549  125.363   4.1349 5.447250 4.531905 
1 1 1   11    8   31 o   17.364   5.0976   0.3081   3.2687   3.6826   3.7276 -10.9209   6.7999   19.978   7.2351   14.750   7.1830 5.228128 10.19523 
1 1 1   11    8   33 o   17.324   5.5053   0.3542   3.0577   1.4689   3.2423  -8.6070   9.1931   16.016   6.4897   18.631   8.8947 -2.615236 11.01051 
1 1 1   11    8   35 o   99.755   3.5643  100.215   4.9871   98.106   5.3771  113.190   13.338   98.182   2.7383  101.329   6.5816 -3.147064 7.128543 
1 1 1   11    8   37 o   20.006   6.3179   0.3248   3.1402  -0.7258   3.3121   9.6689   9.8775   13.279   5.9677   26.734   11.138 -13.45490 12.63582 
1 1 1   11    9    0 o   63.395   3.4841   40.569   4.3895   40.569   4.3895   40.569   4.3895   63.395   3.4841   63.395   3.4841 0.000000 0.000000 
1 1 1   11    9    2 o  104.606   1.7991  109.454   3.7535  109.794   5.5212  109.162   5.1183  104.755   2.6353  104.457   2.4499 0.2978363 3.598193 
1 1 1   11    9    4 f  125.137   1.9540  154.494   4.6402  163.565   8.0399  149.963   5.6821  127.841   3.1445  122.432   2.3205 5.408501 3.908000 
1 1 1   11    9    6 o  124.835   1.9412  156.074   4.8372  158.216   6.6642  153.690   7.0323  125.743   2.6499  123.926   2.8373 1.817398 3.882303 
1 1 1   11    9    8 o   93.674   1.9373   86.822   3.4646   91.131   5.9151   84.572   4.2745   95.413   3.0997   91.936   2.3247 3.476959 3.874630 
1 1 1   11    9   10 o  129.022   1.7156  165.354   4.2039  170.614   7.2288  162.667   5.1676  130.543   2.7688  127.501   2.0265 3.042000 3.431149 
1 1 1   11    9   12 o   51.987   2.7672   26.680   2.3463   27.843   5.1631   26.377   2.6339   52.647   4.9036   51.327   2.5658 1.319839 5.534305 
1 1 1   11    9   14 o  146.420   1.9966  212.614   4.9518  218.740   10.302  210.773   5.6469  147.716   3.4871  145.124   1.9456 2.591766 3.993140 
1 1 1   11    9   16 f  106.288   3.0779  111.363   5.7337  118.358   11.420  109.005   6.6300  108.332   5.2709  104.244   3.1800 4.088387 6.155848 
1 1 1   11    9   18 o   58.525   4.3232   34.454   4.9425   33.561   6.3075   35.873   7.9554   57.626   5.4727   59.423   6.6939 -1.797016 8.646321 
1 1 1   11    9   20 o   94.939   2.7804   88.802   5.2086  102.349   8.2296   79.750   6.7274  100.830   4.0809   89.047   3.7774 11.78314 5.560841 
1 1 1   11    9   22 o   75.705   3.9845   55.107   5.3892   65.843   10.666   51.427   6.2449   80.100   6.6582   71.309   4.3788 8.790817 7.968976 
1 1 1   11    9   24 o   58.742   3.9805   34.386   4.6210   41.975   7.1893   29.043   6.0322   64.141   5.6043   53.343   5.6542 10.79766 7.961047 
1 1 1   11    9   26 o   91.342   4.0915   82.391   6.6345   93.983   13.119   78.407   7.6904   94.901   6.9118   87.783   4.3803 7.117264 8.182940 
1 1 1   11    9   28 o   67.839   5.3440   48.576   6.9564   48.742   8.7207   48.287   11.535   68.507   6.3648   67.171   8.5863 1.335327 10.68807 
1 1 1   11    9   30 o  123.016   2.2416  150.917   3.6434  150.203   3.8916  155.982   10.367  122.380   1.5900  123.651   4.1919 -1.271439 4.483276 
1 1 1   11    9   32 o   72.373   3.4770   61.858   3.0561   64.217   3.2680   45.417   8.6272   79.840   2.0466   64.905   6.6460 14.93517 6.953963 
1 1 1   11    9   34 o  125.315   3.2891  158.899   6.5142  155.283   7.2336  174.411   14.983  123.428   2.9303  127.203   5.8896 -3.774590 6.578259 
1 1 1   11    9   36 o   29.723   6.0869   11.477   3.0963   11.782   3.2533   8.5480   10.086   33.068   4.9191   26.378   11.136 6.690001 12.17380 
1 1 1   11   10    1 o   88.181   2.4292   77.473   4.2724   82.880   6.3358   72.963   5.7858   90.988   3.4816   85.374   3.3885 5.614853 4.858379 
1 1 1   11   10    3 o   47.662   3.2398   23.266   3.0194   19.374   4.5126   26.422   4.0629   43.960   5.1325   51.364   3.9551 -7.403431 6.479622 
1 1 1   11   10    5 o  341.523   2.5979  1173.23   17.395  1141.04   27.261  1195.34   22.592  337.503   4.0386  345.543   3.2691 -8.040833 5.195868 
1 1 1   11   10    7 o  295.110   2.1151  871.667   12.453  875.622   18.288  868.247   17.004  295.722   3.0920  294.498   2.8869 1.224060 4.230253 
1 1 1   11   10    9 o   73.466   2.2884   55.468   3.1304   50.108   5.4032   58.175   3.8406   70.700   3.8212   76.232   2.5190 -5.531883 4.576801 
1 1 1   11   10   11 o   32.256   4.9348   10.506   2.9719   12.349   5.0924   9.5533   3.6598   34.277   7.6277   30.236   6.2632 4.040880 9.869646 
1 1 1   11   10   13 o  184.054   2.0949  335.616   7.2231  350.031   12.799  328.879   8.7496  186.866   3.4246  181.242   2.4138 5.624435 4.189781 
1 1 1   11   10   15 o  172.856   2.7702  298.415   9.4341  290.245   12.249  310.330   14.791  170.027   3.6021  175.684   4.2097 -5.657211 5.540419 
1 1 1   11   10   17 o  151.943   2.3437  233.828   7.0202  218.081   10.667  245.860   9.3241  147.334   3.6200  156.553   2.9779 -9.219376 4.687445 
1 1 1   11   10   19 o  142.668   2.4194  202.574   6.7387  213.187   10.895  195.999   8.5757  145.600   3.7415  139.736   3.0685 5.864594 4.838882 
1 1 1   11   10   21 o   74.792   3.2567   56.821   4.8405   54.465   7.1746   58.790   6.5578   73.306   4.8936   76.277   4.2987 -2.971306 6.513498 
1 1 1   11   10   23 o  145.538   2.5624  213.233   7.3766  216.203   11.334  211.051   9.7161  146.329   3.8728  144.748   3.3562 1.580490 5.124706 
1 1 1   11   10   25 o   48.176   5.0401   24.199   4.8079   24.687   7.3592   23.836   6.3504   48.458   7.5933   47.894   6.6297 0.5642242 10.08027 
1 1 1   11   10   27 f   55.239   5.8475   30.800   6.2672   26.279   7.7906   39.092   10.551   49.944   7.7992   60.534   8.7148 -10.58924 11.69510 
1 1 1   11   10   29 o   32.671   6.3961   10.919   5.2520   0.1486   7.5152   21.201   7.3428   21.599   9.3763   43.743   8.7020 -22.14359 12.79222 
1 1 1   11   10   31 o   24.495   6.5095   3.0827   5.1392   11.717   7.2133  -5.8182   7.3237   31.525   10.114   17.465   8.1972 14.06032 13.01899 
1 1 1   11   10   33 o   89.698   3.4604   82.635   2.7174   82.516   2.7901   84.843   11.976   90.656   1.5389   88.741   6.7476 1.914818 6.920816 
1 1 1   11   10   35 o   46.105   5.9086   21.994   2.7192   21.416   2.8143   30.116   10.549   45.689   3.0799   46.522   11.409 -0.8329315 11.81729 
1 1 1   11   10   37 o   20.447   5.0824   5.7895   2.6034   6.8078   2.7025  -7.3329   9.7011   23.769   5.7411   17.125   8.3881 6.643829 10.16472 
1 1 1   11   11    0 o  269.772   2.8190  728.352   15.206  728.352   15.206  728.352   15.206  269.772   2.8190  269.772   2.8190 0.000000 0.000000 
1 1 1   11   11    2 f  139.224   1.7173  193.915   4.7716  194.878   6.9858  193.072   6.5332  139.545   2.5031  138.903   2.3517 0.6416473 3.434515 
1 1 1   11   11    4 o  140.868   1.9547  200.236   5.3207  192.360   8.6427  205.042   6.7518  138.600   3.1179  143.137   2.3585 -4.537674 3.909417 
1 1 1   11   11    6 o   61.843   2.6524   38.664   3.1990   36.780   5.0584   39.919   4.1296   60.560   4.1763   63.126   3.2710 -2.566006 5.304807 
1 1 1   11   11    8 o  119.226   1.7871  139.479   4.1110  152.860   6.9109  132.151   5.1143  123.547   2.7969  114.904   2.2255 8.642693 3.574222 
1 1 1   11   11   10 o   77.904   2.3080   60.824   3.4799   60.816   5.6896   60.829   4.3986   77.878   3.6529   77.929   2.8222 -0.5123138E-01 4.616094 
1 1 1   11   11   12 o  267.264   2.0429  716.426   10.794  710.119   16.533  721.112   14.250  266.200   3.1054  268.328   2.6553 -2.128540 4.085896 
1 1 1   11   11   14 o  141.365   1.9635  200.528   4.5819  199.906   9.8074  200.701   5.1822  141.132   3.4745  141.598   1.8299 -0.4657135 3.926939 
1 1 1   11   11   16 o  232.401   2.4738  542.465   11.423  543.310   17.169  541.794   15.302  232.504   3.6921  232.298   3.2935 0.2053223 4.947661 
1 1 1   11   11   18 o   57.114   3.8159   34.145   4.1449   28.805   6.6943   37.465   5.2785   53.249   6.2858   60.979   4.3281 -7.730339 7.631768 
1 1 1   11   11   20 o   62.123   3.6413   40.081   4.3897   34.590   6.8020   44.000   5.7465   58.262   5.8374   65.984   4.3544 -7.722103 7.282583 
1 1 1   11   11   22 o   35.264   6.0739   13.758   4.2280   11.796   6.5655   15.148   5.5265   32.936   9.4636   37.591   7.6165 -4.655289 12.14789 
1 1 1   11   11   24 o   55.394   4.9841   34.241   4.9987   22.776   7.5133   43.347   6.6957   45.688   8.5393   65.100   5.1426 -19.41233 9.968224 
1 1 1   11   11   26 o  101.362   3.9945  103.935   7.7600  100.073   9.6063  111.188   13.165   99.047   4.8493  103.677   6.3490 -4.629715 7.989074 
1 1 1   11   11   28 o   64.454   4.5408   43.054   5.8407   45.369   8.6140   41.084   7.9463   66.012   6.5246   62.895   6.3172 3.117355 9.081649 
1 1 1   11   11   30 o   41.573   6.4027   19.562   5.3473   26.732   7.7732   13.122   7.3675   49.664   7.8258   33.482   10.136 16.18150 12.80538 
1 1 1   11   11   32 o   66.405   4.9294   47.250   6.3734   46.458   8.1234   48.518   10.279   66.219   6.1337   66.590   7.7183 -0.3702927 9.858718 
1 1 1   11   11   34 o   26.306   10.846   0.0000   0.0000  ?   ?    5.9834   9.2207  ?   ?    26.306   10.846      ?      ? 
1 1 1   11   11   36 o   21.468   5.6000   4.8120   1.9033   4.7491   1.9440   6.2675   9.3532   20.324   4.8442   22.611   10.098 -2.286631 11.20008 
1 1 1   11   12    1 o  163.395   1.7213  267.172   5.6232  257.478   7.8855  277.203   8.0210  160.379   2.4584  166.412   2.4100 -6.033096 3.442620 
1 1 1   11   12    3 o  244.356   1.9286  598.081   9.4192  591.694   13.525  604.097   13.126  243.082   2.7819  245.630   2.6719 -2.547592 3.857202 
1 1 1   11   12    5 o  135.117   1.7535  182.619   4.6937  183.908   7.1581  181.646   6.2168  135.524   2.6409  134.709   2.3075 0.8152771 3.506974 
1 1 1   11   12    7 o   32.542   5.9434   11.946   3.9800   14.773   4.9181   6.5806   6.7750   37.693   6.7700   27.391   9.7704 10.30163 11.88672 
1 1 1   11   12    9 o   70.272   2.4534   50.380   3.2402   46.871   5.5397   52.204   3.9948   68.348   4.0526   72.196   2.7666 -3.848381 4.906857 
1 1 1   11   12   11 o   75.109   2.2931   55.239   3.1254   59.734   5.9125   53.497   3.6818   77.137   3.8325   73.080   2.5190 4.057457 4.586202 
1 1 1   11   12   13 o  177.763   2.0471  315.976   6.4026  318.403   12.522  315.117   7.4502  178.123   3.5148  177.403   2.0998 0.7200317 4.094298 
1 1 1   11   12   15 o  180.306   2.3350  326.575   8.3211  326.008   12.778  326.992   10.965  180.110   3.5473  180.501   3.0373 -0.3907776 4.669952 
1 1 1   11   12   17 o   94.550   2.7019   88.307   4.9850   97.119   8.1373   83.014   6.3070   98.209   4.1429   90.891   3.4695 7.317947 5.403802 
1 1 1   11   12   19 o   13.264   4.5596  -8.6842   3.7520 -12.4000   6.1463  -6.4771   4.7369   13.378   6.5900   13.150   6.3034 0.2282543 9.119285 
1 1 1   11   12   21 o   58.456   3.9360   34.547   4.4922   36.341   7.2553   33.432   5.7205   59.560   6.0908   57.352   4.9872 2.208000 7.872076 
1 1 1   11   12   23 o   63.200   3.8591   40.327   4.8108   44.649   7.5865   37.421   6.2217   65.902   5.7559   60.499   5.1420 5.403393 7.718192 
1 1 1   11   12   25 o   39.980   6.3947   17.322   4.9672   21.000   7.6479   14.639   6.5326   43.627   9.0667   36.334   9.0201 7.292957 12.78937 
1 1 1   11   12   27 o   23.923   6.8327   3.2938   5.0805   5.4918   7.5237   1.4514   6.8881   26.007   10.095   21.840   9.2103 4.166895 13.66547 
1 1 1   11   12   29 o   50.974   5.9739   29.415   5.6112   44.891   8.1736   15.620   7.7169   65.406   6.2484   36.542   10.184 28.86359 11.94785 
1 1 1   11   12   31 o   37.993   7.0008   17.529   5.4320   20.228   7.4937   14.542   7.8852   41.469   9.2703   34.516   10.493 6.952877 14.00169 
1 1 1   11   12   33 o   32.865   7.6049   14.348   6.0211   9.1019   10.201   17.152   7.4590   28.704   11.560   37.026   9.8842 -8.322359 15.20986 
1 1 1   11   12   35 o   28.840   7.2661   12.217   5.5042   14.392   6.9101   8.4418   9.1040   32.016   9.8413   25.665   10.693 6.351185 14.53220 
1 1 1   11   13    0 o   21.034   9.2973   6.4155   4.0850   6.4155   4.0850   6.4155   4.0850   21.034   9.2973   21.034   9.2973 0.000000 0.000000 
1 1 1   11   13    2 o  277.790   2.2990  775.612   12.611  788.294   16.643  758.510   19.326  280.515   2.9665  275.066   3.5130 5.449249 4.598026 
1 1 1   11   13    4 o   60.163   2.9615   36.586   3.5371   40.490   4.9132   32.387   5.0963   63.534   3.8666   56.792   4.4868 6.741997 5.923018 
1 1 1   11   13    6 o  257.183   1.9945  661.797   10.223  670.633   15.155  654.423   13.847  258.740   2.9287  255.626   2.7084 3.113846 3.989076 
1 1 1   11   13    8 o   44.857   3.4414   19.830   2.9641   21.651   5.0355   18.865   3.6667   46.371   5.4296   43.342   4.2299 3.028294 6.882829 
1 1 1   11   13   10 f   35.103   4.4268   12.612   2.7945   12.938   5.0747   12.470   3.3479   35.016   7.4671   35.191   4.7568 -0.1750145 8.853500 
1 1 1   11   13   12 o  161.895   2.0227  258.861   5.7701  270.999   11.364  254.644   6.6978  164.322   3.4577  159.469   2.1000 4.852905 4.045497 
1 1 1   11   13   14 o   34.638   5.8141   13.011   1.9392   10.854   8.9830   13.117   1.9861   33.115   11.299   36.161   2.7461 -3.045616 11.62823 
1 1 1   11   13   16 o   48.193   4.2822   23.362   3.9507   24.340   6.6853   22.838   4.8973   48.860   6.8413   47.526   5.1523 1.333836 8.564434 
1 1 1   11   13   18 o   27.924   6.8213   7.7076   4.2217   5.4114   9.0221   8.3513   4.7770   27.835   10.992   28.013   8.0800 -0.1775780 13.64255 
1 1 1   11   13   20 o   37.517   5.8066   15.886   4.2471   10.999   6.7934   19.022   5.4418   31.975   9.7436   43.058   6.3190 -11.08331 11.61328 
1 1 1   11   13   22 o   85.196   3.2950   75.431   5.4810   64.953   8.3317   83.425   7.2775   79.674   5.2287   90.719   4.0110 -11.04556 6.589941 
1 1 1   11   13   24 o  108.608   3.7495  121.375   7.1802  119.472   13.860  122.073   8.3944  107.413   6.4517  109.804   3.8225 -2.391586 7.499015 
1 1 1   11   13   26 o  102.026   3.2373  106.057   6.5208  106.695   10.067  105.596   8.5588  102.133   4.9286  101.919   4.1989 0.2148972 6.474652 
1 1 1   11   13   28 o   69.146   4.8601   50.509   6.5802   50.172   8.4871   51.018   10.419   69.247   6.1281   69.044   7.5450 0.2026138 9.720178 
1 1 1   11   13   30 o   45.637   6.0156   23.779   5.3666   22.177   7.6571   25.326   7.5236   43.467   9.1013   47.806   7.8688 -4.339256 12.03127 
1 1 1   11   13   32 o   18.232   5.9181  -2.2777   4.9459  -2.2691   6.8953  -2.2869   7.0983   18.112   8.3117   18.353   8.4269 -0.2412949 11.83628 
1 1 1   11   13   34 o   14.641   5.0442  -8.9190   4.7947  -7.9058   6.7266  -9.9654   6.8360   14.923   7.2308   14.358   7.0349 0.5647459 10.08833 
1 1 1   11   14    1 o   85.729   2.3551   72.600   3.9436   78.493   6.4013   68.996   5.0064   88.474   3.6176   82.984   3.0165 5.490295 4.710236 
1 1 1   11   14    3 o   20.896   5.0035   3.3109   3.0231  -3.6846   5.0449   7.2303   3.7762   15.503   7.1124   26.290   7.0395 -10.78702 10.00701 
1 1 1   11   14    5 o  254.253   2.2326  640.593   10.859  673.741   18.462  623.061   13.427  259.133   3.5623  249.374   2.6922 9.758545 4.465191 
1 1 1   11   14    7 o   71.945   2.4029   51.455   3.3338   53.773   5.5557   50.150   4.1676   73.168   3.7965   70.722   2.9464 2.445961 4.805723 
1 1 1   11   14    9 o   98.662   2.0412   95.984   3.8329  102.690   6.6144   92.594   4.7030  101.181   3.2686   96.143   2.4458 5.037857 4.082379 
1 1 1   11   14   11 o   72.661   2.7552   53.441   3.4175   52.434   6.9417   53.763   3.9263   72.097   4.8141   73.224   2.6810 -1.127045 5.510313 
1 1 1   11   14   13 o  147.447   2.6215  218.657   5.6710  218.548   14.145  218.678   6.1902  147.147   4.8063  147.746   2.0949 -0.5995941 5.243040 
1 1 1   11   14   15 o  105.129   2.6170  110.494   5.3159  113.972   8.7896  108.488   6.6750  106.344   4.1326  103.913   3.2118 2.430954 5.233944 
1 1 1   11   14   17 o  100.844   3.6309  105.121   5.9923  100.430   12.794  106.440   6.7822   98.881   6.4695  102.807   3.2985 -3.926598 7.261833 
1 1 1   11   14   19 o   43.585   5.3161   19.908   4.3188   20.275   7.2628   19.707   5.3717   43.304   8.6921   43.866   6.1229 -0.5621796 10.63210 
1 1 1   11   14   21 o   24.797   7.0550   2.8467   4.7645   7.9261   9.5695   1.1726   5.4939   29.865   11.434   19.729   8.2683 10.13618 14.10994 
1 1 1   11   14   23 o   32.707   7.4255   12.072   5.2991   7.3682   10.851   13.545   6.0724   30.388   12.038   35.027   8.6971 -4.639278 14.85104 
1 1 1   11   14   25 o  113.294   3.4918  131.750   7.8580  135.718   10.616  126.942   11.687  115.355   4.6014  111.233   5.2533 4.121300 6.983598 
1 1 1   11   14   27 o   30.809   6.9710   10.665   5.2078   5.0246   7.9531   14.898   6.8905   25.609   10.252   36.009   9.4491 -10.39934 13.94200 
1 1 1   11   14   29 o   49.508   5.8192   28.036   5.5321   23.675   8.0121   32.010   7.6479   44.790   9.2587   54.225   7.0519 -9.435719 11.63847 
1 1 1   11   14   31 o   31.721   7.0756   13.037   5.0303   11.889   7.0600   14.222   7.1692   30.366   10.017   33.077   9.9956 -2.710882 14.15115 
1 1 1   11   14   33 o   18.111   5.8500  -1.1456   4.7460  -1.4501   6.5133  -0.8010   6.9297   17.686   8.1005   18.535   8.4423 -0.8487148 11.69998 
1 1 1   11   14   35 o   27.844   7.3721   11.300   5.2762   10.477   6.3171   13.198   9.5946   27.197   9.4605   28.490   11.309 -1.293139 14.74429 
1 1 1   11   15    0 o   89.161   2.8886   79.849   5.1392   79.849   5.1392   79.849   5.1392   89.161   2.8886   89.161   2.8886 0.000000 0.000000 
1 1 1   11   15    2 o  105.769   1.9713  112.415   4.1575  103.085   5.9093  121.561   5.8502  101.401   2.9138  110.137   2.6559 -8.736679 3.942594 
1 1 1   11   15    4 o   99.942   1.9890  101.020   3.9383   90.878   5.7832  109.790   5.3782   95.203   3.0373  104.681   2.5688 -9.477791 3.977937 
1 1 1   11   15    6 o   46.793   3.2999   21.635   3.0337   24.125   4.8584   20.043   3.8839   48.940   4.9636   44.645   4.3497 4.294598 6.599789 
1 1 1   11   15    8 o   44.033   3.6193   19.717   3.0080   19.135   5.1540   20.018   3.7043   43.464   5.9290   44.601   4.1527 -1.136993 7.238636 
1 1 1   11   15   10 o   16.031   4.9590  -0.4804   2.7835  -1.2674   5.1878  -0.1622   3.2984   17.435   7.6781   14.627   6.2781 2.807208 9.918033 
1 1 1   11   15   12 o  125.615   2.6762  158.745   5.0755  158.650   12.214  158.765   5.5801  125.353   4.8719  125.876   2.2165 -0.5235672 5.352425 
1 1 1   11   15   14 o   75.781   2.5484   55.583   2.6104   60.911   7.3472   54.814   2.7926   77.595   4.7344   73.968   1.8877 3.626907 5.096830 
1 1 1   11   15   16 o   50.635   6.4000   35.941   4.8262   14.941   10.256   41.913   5.4697   36.939   12.073   64.331   4.2512 -27.39180 12.80003 
1 1 1   11   15   18 o   35.734   5.8136   14.359   4.1547   9.5601   6.5651   17.564   5.3659   30.129   9.6474   41.340   6.4900 -11.21078 11.62722 
1 1 1   11   15   20 o   57.632   4.2990   33.588   4.8185   37.425   7.9493   31.360   6.0584   60.005   6.6238   55.259   5.4817 4.745594 8.597953 
1 1 1   11   15   22 o   91.292   4.2936   85.777   7.6329   86.784   12.295   85.145   9.7363   91.411   6.7253   91.172   5.3395 0.2390976 8.587174 
1 1 1   11   15   24 o   70.423   4.0428   52.462   5.5000   44.658   8.5614   57.945   7.1769   65.524   6.5330   75.322   4.7641 -9.797676 8.085607 
1 1 1   11   15   26 o   54.862   5.4721   34.386   5.4438   22.501   8.0717   44.302   7.3730   44.429   9.3754   65.295   5.6459 -20.86605 10.94417 
1 1 1   11   15   28 o   28.840   7.1855   9.0937   5.2227   13.147   7.9121   5.9640   6.9525   32.720   10.602   24.960   9.7014 7.760540 14.37110 
1 1 1   11   15   30 o   23.697   6.8256   4.9809   5.1189   6.8375   7.3809   3.2602   7.1055   25.298   9.9576   22.096   9.3381 3.201862 13.65117 
1 1 1   11   15   32 o   25.690   6.1426   3.9979   5.1075  -8.9740   7.0785   18.087   7.3770   14.978   7.3002   36.401   9.8808 -21.42291 12.28512 
1 1 1   11   15   34 o   32.119   6.7932   14.875   4.8135   10.612   6.3561   20.606   7.3707   26.736   9.4709   37.502   9.7413 -10.76598 13.58640 
1 1 1   11   16    1 o   62.925   3.0114   39.010   3.7451   45.547   5.8723   34.528   4.8622   67.265   4.3650   58.585   4.1497 8.680237 6.022765 
1 1 1   11   16    3 o  137.188   1.8504  188.093   5.0553  194.812   7.5585  182.654   6.8001  139.385   2.7114  134.990   2.5187 4.394409 3.700760 
1 1 1   11   16    5 o  105.147   2.0099  111.103   4.1848  109.567   6.3593  112.276   5.5579  104.480   3.0433  105.814   2.6262 -1.334076 4.019813 
1 1 1   11   16    7 o   51.422   3.3075   27.637   3.2240   23.307   5.2464   30.265   4.0866   47.985   5.4667   54.858   3.7247 -6.873436 6.615020 
1 1 1   11   16    9 o   24.942   5.2818   4.6860   2.9929   11.460   5.2010   1.3324   3.6595   32.791   7.9922   17.093   6.9075 15.69786 10.56357 
1 1 1   11   16   11 o  111.249   2.8138  126.923   4.8829  121.097   11.133  128.310   5.4333  109.378   5.0894  113.120   2.4015 -3.742043 5.627593 
1 1 1   11   16   13 o   26.566   5.5837   8.5265   3.0407  -5.9984   9.8642   10.052   3.1964   21.676   9.9449   31.457   5.0806 -9.780991 11.16748 
1 1 1   11   16   15 o   50.447   3.8946   29.170   2.1330   22.266   6.9587   29.886   2.2409   46.305   7.5140   54.590   2.0525 -8.284935 7.789249 
1 1 1   11   16   17 o   55.729   4.8573   31.900   5.3421   39.582   7.8835   25.378   7.2641   62.026   6.3550   49.432   7.3475 12.59372 9.714565 
1 1 1   11   16   19 o   23.613   6.6774   3.5018   4.8339   1.6877   6.8621   5.2886   6.8104   22.024   9.2359   25.202   9.6462 -3.177444 13.35481 
1 1 1   11   16   21 o   68.360   5.0487   48.085   6.7852   45.050   8.7172   52.750   10.808   65.871   6.6169   70.850   7.6272 -4.978859 10.09739 
1 1 1   11   16   23 o   52.205   6.2602   29.787   5.5671   29.423   10.792   29.919   6.4985   50.637   10.966   53.773   6.0425 -3.136234 12.52046 
1 1 1   11   16   25 o   40.184   6.4479   18.688   5.0318   16.277   7.7512   20.445   6.6151   37.365   10.122   43.003   7.9905 -5.637653 12.89585 
1 1 1   11   16   27 o   29.990   7.0307   10.688   4.9332   9.7489   7.1897   11.524   6.7813   28.969   10.091   31.011   9.7923 -2.041885 14.06141 
1 1 1   11   16   29 o   21.557   6.4693   2.3022   4.9405   5.3583   7.1874  -0.4352   6.8024   23.920   9.6746   19.194   8.5911 4.725338 12.93854 
1 1 1   11   16   31 o   28.167   7.4418   11.328   6.0524   4.6110   10.910   14.314   7.2744   24.347   10.889   31.986   10.146 -7.639547 14.88365 
1 1 1   11   16   33 f   32.175   6.8380   15.476   4.7672   12.166   6.2425   20.108   7.3841   28.175   9.4193   36.176   9.9150 -8.000992 13.67595 
1 1 1   11   17    0 o   22.806   10.306   7.6806   5.0197   7.6806   5.0197   7.6806   5.0197   22.806   10.306   22.806   10.306 0.000000 0.000000 
1 1 1   11   17    2 o  188.702   1.8755  357.149   7.0767  348.260   10.007  366.041   10.009  186.346   2.6851  191.058   2.6193 -4.711426 3.751073 
1 1 1   11   17    4 o  128.806   1.9137  167.124   4.9045  157.439   7.1784  175.604   6.7168  125.268   2.8652  132.344   2.5376 -7.076286 3.827380 
1 1 1   11   17    6 o   82.923   2.3024   69.684   3.7550   65.352   5.7617   72.882   4.9508   80.626   3.5731   85.221   2.9047 -4.595360 4.604808 
1 1 1   11   17    8 o   49.551   3.5557   25.602   3.3180   22.449   5.5419   27.363   4.1426   46.990   5.8969   52.112   3.9747 -5.122475 7.111379 
1 1 1   11   17   10 o   16.760   7.3860   0.0000   0.0000  ?   ?   -1.1275   4.8098  ?   ?    16.760   7.3860      ?      ? 
1 1 1   11   17   12 o   39.718   4.7409   0.0000   0.0000  ?   ?    16.027   3.7659  ?   ?    39.718   4.7409      ?      ? 
1 1 1   11   17   14 o   32.164   5.2203   7.6036   2.6644   18.493   6.7215   5.5736   2.9021   41.394   8.4115   22.935   6.1849 18.45950 10.44065 
1 1 1   11   17   16 o   20.370   5.2341   3.5507   1.7659   1.4159   6.9747   3.6969   1.8254   22.041   9.2803   18.699   4.8435 3.342600 10.46819 
1 1 1   11   17   18 o  105.050   3.0492  112.815   6.2171  109.469   10.001  114.923   7.9371  103.555   4.8287  106.544   3.7248 -2.989250 6.098439 
1 1 1   11   17   20 o   43.248   7.1833   21.668   6.0923   24.160   7.9868   18.201   9.4214   46.830   8.8501   39.666   11.317 7.164196 14.36660 
1 1 1   11   17   22 o   34.766   6.8143   13.841   4.9025   11.795   7.7657   15.196   6.3215   32.582   10.499   36.950   8.6902 -4.368191 13.62860 
1 1 1   11   17   24 o   43.816   6.0801   21.873   5.1183   18.143   7.8415   24.642   6.7559   39.471   9.9336   48.161   7.0138 -8.690716 12.16015 
1 1 1   11   17   26 o   58.033   4.6824   36.480   5.3821   34.417   8.0245   38.167   7.2562   56.194   7.1400   59.871   6.0598 -3.677258 9.364873 
1 1 1   11   17   28 o   47.357   5.9378   27.129   5.3285   19.085   7.6448   34.729   7.4312   38.688   9.8513   56.026   6.6319 -17.33808 11.87564 
1 1 1   11   17   30 o   42.625   8.7743   0.0000   0.0000  ?   ?    23.058   7.2240  ?   ?    42.625   8.7743      ?      ? 
1 1 1   11   17   32 o   46.710   5.6595   28.604   5.1341   26.547   6.7677   31.392   7.8800   45.592   7.4220   47.828   8.5460 -2.235874 11.31902 
1 1 1   11   18    1 o   67.509   3.5198   45.907   4.7409   49.418   7.0034   42.937   6.4411   69.875   5.0114   65.143   4.9439 4.731987 7.039591 
1 1 1   11   18    3 o   74.089   3.3855   55.082   4.9349   57.955   7.7897   53.155   6.3781   75.623   5.1503   72.554   4.3954 3.069107 6.770926 
1 1 1   11   18    5 o   96.515   3.6147   0.0000   0.0000  ?   ?    93.820   6.9774  ?   ?    96.515   3.6147      ?      ? 
1 1 1   11   18    7 o   77.240   3.9016   60.697   6.0138   55.281   8.3338   66.581   8.6867   73.613   5.6606   80.867   5.3710 -7.253571 7.803152 
1 1 1   11   18    9 o   41.035   4.8819   17.435   3.7800   18.563   6.2579   16.786   4.7429   41.590   7.8110   40.480   5.8584 1.110176 9.763786 
1 1 1   11   18   11 o  132.538   2.4675  178.100   6.4984  164.517   9.5051  190.020   8.9045  127.693   3.7219  137.382   3.2408 -9.688614 4.935068 
1 1 1   11   18   13 o   48.820   4.2609   24.467   3.5649   24.457   7.2052   24.470   4.1021   48.485   7.4303   49.156   4.1726 -0.6704521 8.521748 
1 1 1   11   18   15 o   62.194   3.4114   39.901   2.8261   38.928   7.8259   40.047   3.0307   61.270   6.3865   63.118   2.4008 -1.848671 6.822814 
1 1 1   11   18   17 o   87.573   2.7775   76.179   2.6901   79.558   9.3696   75.876   2.8083   88.137   5.3153   87.010   1.6138 1.126862 5.554924 
1 1 1   11   18   19 o  123.964   3.0242  157.748   7.3684  148.621   11.335  164.428   9.6969  120.605   4.6991  127.323   3.8080 -6.717796 6.048316 
1 1 1   11   18   21 o   66.064   4.1649   44.401   5.4349   51.006   8.5464   39.916   7.0423   70.021   6.1027   62.107   5.6695 7.913544 8.329845 
1 1 1   11   18   23 o   69.940   4.1077   50.885   5.6397   52.796   8.9273   49.616   7.2752   70.747   6.3093   69.133   5.2618 1.614372 8.215478 
1 1 1   11   18   25 o   81.451   3.7161   70.152   5.9800   63.058   8.8534   76.104   8.1095   77.283   5.7279   85.620   4.7357 -8.337479 7.432119 
1 1 1   11   18   27 o   22.611   6.4052   3.5360   4.8878  -2.8994   7.2333   8.9441   6.6308   18.177   8.4092   27.045   9.6640 -8.868282 12.81043 
1 1 1   11   18   29 o   46.218   6.9914   34.269   6.2606   16.850   11.815   41.069   7.3822   31.891   12.584   60.546   6.0964 -28.65564 13.98272 
1 1 1   11   18   31 o   22.850   6.6281   7.4682   5.1032   9.7534   6.3014   3.1129   8.6993   25.200   9.3695   20.500   9.3776 4.699598 13.25623 
1 1 1   11   19    0 o   47.862   6.1488   23.538   5.9064   23.538   5.9064   23.538   5.9064   47.862   6.1488   47.862   6.1488 0.000000 0.000000 
1 1 1   11   19    2 o   54.216   3.8264   29.833   4.1348   33.489   6.0849   26.697   5.6359   57.306   5.3091   51.126   5.5117 6.179470 7.652861 
1 1 1   11   19    4 f   66.501   3.3878   44.860   4.4813   45.739   6.7235   44.158   6.0111   67.035   5.0149   65.967   4.5562 1.068039 6.775513 
1 1 1   11   19    6 o   60.068   3.7814   36.145   4.4867   40.763   7.0486   33.000   5.8174   63.187   5.5775   56.948   5.1077 6.239643 7.562880 
1 1 1   11   19    8 o   55.611   3.8475   32.484   3.8122   29.309   7.0749   33.783   4.5253   53.385   6.6263   57.838   3.9121 -4.452755 7.694901 
1 1 1   11   19   10 o   64.639   4.3355   47.176   4.3380   36.034   9.3278   50.251   4.9002   58.697   7.9457   70.580   3.4714 -11.88239 8.670932 
1 1 1   11   19   12 o   42.017   6.3246   18.076   4.7459   23.287   9.0308   16.087   5.5783   45.446   10.189   38.588   7.4957 6.857960 12.64915 
1 1 1   11   19   14 o   20.395   6.0801   2.1398   3.0851  -1.6626   9.2532   2.6153   3.2724   22.806   10.122   17.985   6.7390 4.821089 12.16022 
1 1 1   11   19   16 o   46.975   4.7693   23.320   2.8147   23.175   7.9685   23.340   3.0087   45.848   9.0113   48.101   3.1275 -2.253368 9.538540 
1 1 1   11   19   18 o   44.570   5.3403   25.484   2.0056   16.658   8.2526   26.038   2.0675   38.210   10.486   50.929   2.0298 -12.71888 10.68066 
1 1 1   11   19   20 o   20.482   6.2011  -0.3606   4.8945  -7.7467   7.9236   4.1964   6.2239   17.711   8.3757   23.253   9.1467 -5.541767 12.40218 
1 1 1   11   19   22 o   30.617   6.7286   10.975   5.0534   4.0467   7.7912   16.006   6.6395   24.212   9.9741   37.023   9.0340 -12.81066 13.45719 
1 1 1   11   19   24 o   23.832   6.4917   3.6594   4.9064  -2.9874   7.1341   9.6249   6.7586   18.651   8.5154   29.012   9.8010 -10.36060 12.98347 
1 1 1   11   19   26 o   18.654   5.9434  -1.6168   4.6816   2.1697   7.2024  -4.3872   6.1607   21.317   9.2153   15.992   7.5082 5.324835 11.88680 
1 1 1   11   19   28 o   20.331   6.7629  -6.8778   6.7229   6.8420   11.234 -14.5324   8.3913   25.718   11.312   14.945   7.4146 10.77293 13.52584 
1 1 1   11   19   30 o   24.029   6.6470   8.3106   4.7905   10.842   6.5802   5.4563   6.9877   26.543   9.6128   21.514   9.1827 5.028753 13.29391 
1 1 1   11   20    1 o   85.555   3.0259   73.877   5.1695   79.805   7.5175   68.560   7.1203   88.813   4.2322   82.298   4.3259 6.515755 6.051890 
1 1 1   11   20    3 o   45.381   4.8763   21.031   4.2169   28.533   6.4650   15.475   5.5632   52.757   6.1272   38.005   7.5876 14.75160 9.752618 
1 1 1   11   20    5 o   87.611   4.4828   77.859   7.8548   77.859   7.8548  ?   ?    87.611   4.4828  ?   ?       ?      ? 
1 1 1   11   20    7 o  138.260   2.5370  192.399   6.9710  199.562   10.542  186.834   9.2926  140.471   3.7525  136.049   3.4152 4.422058 5.073902 
1 1 1   11   20    9 o   21.619   6.4584   1.4339   4.5603   1.3120   7.9877   1.4928   5.5545   23.143   9.8460   20.094   8.3607 3.049189 12.91683 
1 1 1   11   20   11 o   38.460   7.8200   16.845   6.3622   14.738   8.8559   19.092   9.1461   36.107   11.150   40.813   10.968 -4.706047 15.63995 
1 1 1   11   20   13 o   57.845   5.7422   40.275   5.4349   25.894   9.7019   46.852   6.5611   47.919   10.414   67.771   4.8406 -19.85135 11.48440 
1 1 1   11   20   15 o   25.851   6.4830   6.2993   3.0779   4.1828   9.9407   6.5237   3.2370   27.111   11.227   24.592   6.4872 2.519489 12.96603 
1 1 1   11   20   17 o   51.296   5.7959   28.842   2.7887   28.011   10.832   28.901   2.8859   49.032   11.274   53.561   2.6941 -4.529102 11.59185 
1 1 1   11   20   19 o   27.804   5.6534   8.3833   2.4536   6.1544   8.0062   8.6144   2.5777   26.610   10.397   28.999   4.4444 -2.389244 11.30674 
1 1 1   11   20   21 o   29.474   6.9526   9.6116   4.8905   14.128   7.4967   6.2657   6.4524   33.982   10.212   24.967   9.4378 9.015718 13.90511 
1 1 1   11   20   23 o   23.836   6.6581   4.3348   4.8939   0.6112   7.1366   7.6401   6.7239   20.907   9.1072   26.766   9.7149 -5.858976 13.31618 
1 1 1   11   20   25 o   36.613   8.2173   16.914   6.6242   22.468   10.830   13.594   8.3731   40.545   12.292   32.681   10.909 7.863270 16.43459 
1 1 1   11   20   27 o   33.794   7.7046   15.979   5.6070   18.509   10.458   14.958   6.6424   34.120   12.142   33.468   9.4878 0.6518288 15.40924 
1 1 1   11   20   29 o   52.679   5.0554   33.531   5.2933   29.108   7.2473   38.588   7.7495   48.556   7.4629   56.801   6.8216 -8.245461 10.11084 
1 1 1   11   21    0 o   22.288   12.218   7.6688   7.6906   7.6688   7.6906   7.6688   7.6906   22.288   12.218   22.288   12.218 0.000000 0.000000 
1 1 1   11   21    2 o   80.361   4.2190   66.629   6.7797   64.864   9.5175   68.447   9.6599   79.266   6.0036   81.457   5.9294 -2.191345 8.438057 
1 1 1   11   21    4 o   66.563   4.6397   46.101   6.1494   46.696   8.3518   45.395   9.0878   67.162   6.2177   65.965   6.8884 1.196999 9.279498 
1 1 1   11   21    6 o  106.088   3.6889  115.200   7.8177  123.294   11.235  107.601   10.885  109.745   5.1186  102.432   5.3134 7.313454 7.377820 
1 1 1   11   21    8 o  110.745   3.6708  124.493   8.0896  115.778   10.799  135.639   12.212  106.420   5.0736  115.069   5.3064 -8.648903 7.341583 
1 1 1   11   21   10 o   30.789   7.0756   8.3514   4.8732   16.183   8.7030   4.7741   5.8817   37.746   10.912   23.831   9.0101 13.91541 14.15112 
1 1 1   11   21   12 o   29.693   6.4458   9.6743   5.1085  -2.9376   8.9113   15.848   6.2346   21.554   9.7321   37.832   8.4547 -16.27736 12.89168 
1 1 1   11   21   14 o   33.694   7.2238   9.1648   4.1992   20.428   10.559   7.0490   4.5767   41.682   12.010   25.706   8.0310 15.97575 14.44768 
1 1 1   11   21   16 o   28.011   6.8663   5.8270   3.0305   13.293   10.206   5.1051   3.1736   34.140   12.011   21.882   6.6580 12.25808 13.73260 
1 1 1   11   21   18 o   49.447   6.1537   27.593   3.8605   27.215   10.893   27.647   4.1285   46.908   11.649   51.986   3.9708 -5.077843 12.30738 
1 1 1   11   21   20 o   46.664   5.5750   17.384   2.8427   35.012   10.886   16.094   2.9449   53.687   10.513   39.641   3.7144 14.04521 11.15007 
1 1 1   11   21   22 o   46.319   6.3248   24.696   5.7104   19.316   7.5797   31.759   8.6840   39.743   9.6244   52.895   8.2088 -13.15129 12.64960 
1 1 1   11   21   24 o   44.092   6.2873   29.157   6.1900   2.8118   10.634   42.658   7.6126   25.132   11.031   63.051   6.0368 -37.91884 12.57464 
1 1 1   11   21   26 o   35.296   7.6643   18.837   5.8906   17.190   11.018   19.495   6.9703   32.132   12.278   38.460   9.1766 -6.327858 15.32851 
1 1 1   11   22    1 o   98.996   2.9660   99.551   5.8572   90.728   8.2299  108.607   8.3379   94.491   4.3549  103.502   4.0279 -9.011078 5.932006 
1 1 1   11   22    3 o   21.294   6.0351  -0.2327   4.4458   7.2596   6.5276  -6.7153   6.0718   27.144   9.5996   15.444   7.3168 11.70048 12.07012 
1 1 1   11   22    5 o   22.620   6.0519   0.0849   4.4307   10.010   6.8040  -7.2223   5.8382   30.458   9.8283   14.782   7.0646 15.67578 12.10389 
1 1 1   11   22    7 o   46.268   6.2411   24.863   5.2741   18.883   8.8854   28.116   6.5534   40.497   10.778   52.039   6.2967 -11.54107 12.48227 
1 1 1   11   22    9 o   87.387   3.7680   77.452   6.3191   82.038   10.664   74.970   7.8447   89.049   5.9879   85.724   4.5755 3.324173 7.535940 
1 1 1   11   22   11 o   25.817   7.2154   5.1706   5.2616   3.4094   9.6213   5.9220   6.2847   26.287   10.975   25.348   9.3706 0.9382725 14.43087 
1 1 1   11   22   13 o   42.512   6.8344   22.436   5.6843   13.795   9.7640   26.866   6.9912   34.603   11.780   50.422   6.9327 -15.81824 13.66887 
1 1 1   11   22   15 o   30.724   7.1203   8.7537   4.1077   14.945   9.8162   7.4394   4.5228   35.433   11.812   26.015   7.9548 9.418386 14.24061 
1 1 1   11   22   17 o   24.319   6.6565   4.6259   3.3033   8.3030   9.5470   4.1258   3.5207   28.477   11.288   20.161   7.0579 8.315718 13.31300 
1 1 1   11   22   19 o   20.600   5.9998   2.9417   3.5292  -4.4337   9.1834   4.2197   3.8227   20.536   9.4910   20.663   7.3423 -0.1267719 11.99953 
1 1 1   11   22   21 o   29.037   5.4145   0.0000   0.0000  ?   ?    9.2899   3.0273  ?   ?    29.037   5.4145      ?      ? 
1 1 1   11   22   23 o   18.810   6.2788  -6.4100   5.4807   3.9547   10.042 -10.8071   6.5408   23.899   10.584   13.722   6.7585 10.17687 12.55763 
1 1 1   11   22   25 o   22.226   6.6493   5.2426   5.7891  -6.0216   10.525   10.128   6.9317   18.552   9.0065   25.899   9.7845 -7.347567 13.29861 
1 1 1   11   23    0 o   78.130   5.2495   62.660   8.1275   62.660   8.1275   62.660   8.1275   78.130   5.2495   78.130   5.2495 0.000000 0.000000 
1 1 1   11   23    2 o   18.872   5.9709  -2.1044   4.6546  -3.3955   6.6122  -0.8362   6.5534   18.085   8.2399   19.658   8.6436 -1.572683 11.94183 
1 1 1   11   23    4 o   59.523   4.5852   37.620   5.3084   28.676   7.6573   45.895   7.3655   52.247   7.3280   66.798   5.5133 -14.55124 9.170336 
1 1 1   11   23    6 o   45.948   6.3978   23.535   5.5840   21.498   9.0066   24.807   7.1169   43.333   10.490   48.563   7.3275 -5.230194 12.79565 
1 1 1   11   23    8 o   44.701   6.5236   23.671   5.5548   16.366   8.9160   28.305   7.1014   37.490   11.110   51.911   6.8399 -14.42111 13.04711 
1 1 1   11   23   10 o   26.723   6.8290  -0.6378   5.3411   17.740   9.6637  -8.7212   6.4090   38.487   11.600   14.960   7.2098 23.52670 13.65792 
1 1 1   11   23   12 o   30.332   6.9450   10.322   5.6874  -1.3854   9.7468   16.366   7.0033   22.995   10.288   37.670   9.3319 -14.67468 13.88997 
1 1 1   11   23   14 f   30.055   7.0901   7.8627   4.2846   17.693   9.4977   5.3508   4.8009   37.240   11.556   22.871   8.2180 14.36958 14.18027 
1 1 1   11   23   16 o   27.081   6.0133   9.2640   3.9107  -2.1677   9.3657   11.678   4.3038   21.756   9.8839   32.406   6.8517 -10.64992 12.02653 
1 1 1   11   23   18 o   35.297   5.2573   0.0000   0.0000  ?   ?    13.158   3.7113  ?   ?    35.297   5.2573      ?      ? 
1 1 1   11   23   20 o   51.616   7.2390   0.0000   0.0000  ?   ?    29.305   7.4729  ?   ?    51.616   7.2390      ?      ? 
1 1 1   11   23   22 o   27.402   6.4576   6.6019   2.2450   15.075   10.307   6.1798   2.3002   31.256   11.895   23.549   5.0312 7.706760 12.91525 
1 1 1   11   23   24 o   22.472   6.8714   7.0447   5.4811   9.6304   9.0970   5.5711   6.8676   23.921   10.349   21.023   9.0423 2.897356 13.74288 
1 1 1   11   24    1 o   28.346   6.9570   8.5056   4.8171   9.1773   7.1000   7.9327   6.5572   29.171   10.041   27.521   9.6323 1.650051 13.91406 
1 1 1   11   24    3 o   32.329   6.6559   11.111   4.9034   18.176   7.3217   5.3660   6.6027   39.895   9.3327   24.763   9.4923 15.13245 13.31177 
1 1 1   11   24    5 o   51.566   5.5409   28.007   5.6242   31.895   8.9600   25.479   7.2249   54.260   8.2565   48.872   7.3917 5.388824 11.08182 
1 1 1   11   24    7 o   35.704   7.1898   15.505   5.5101   10.587   9.2086   18.248   6.8771   31.270   11.367   40.138   8.8070 -8.867989 14.37965 
1 1 1   11   24    9 o   19.442   6.3095  -3.4228   5.4241  -3.1707   8.9275  -3.5703   6.8290   20.929   9.5458   17.956   8.2534 2.972624 12.61909 
1 1 1   11   24   11 o   20.908   9.7908   0.0000   0.0000  ?   ?   -5.7381   10.228  ?   ?    20.908   9.7908      ?      ? 
1 1 1   11   24   13 o   41.150   6.3363   24.445   4.8514   8.9038   9.8947   29.363   5.5664   29.317   11.533   52.983   5.2530 -23.66629 12.67255 
1 1 1   11   24   15 o   24.851   7.9667   0.0000   0.0000  ?   ?    6.9219   4.4759  ?   ?    24.851   7.9667      ?      ? 
1 1 1   11   24   17 o   39.371   6.0595   24.451   4.1080   7.3768   10.181   27.772   4.4897   27.158   11.311   51.583   4.3519 -24.42504 12.11902 
1 1 1   11   24   19 o   42.601   6.1813   18.775   3.7014   29.104   10.220   17.216   3.9709   45.171   11.324   40.031   4.9598 5.139992 12.36268 
1 1 1   11   24   21 o   43.977   7.1262   28.240   6.0841   23.850   10.384   30.536   7.5079   37.684   12.140   50.271   7.4674 -12.58733 14.25247 
1 1 1   11   24   23 o   22.394   6.4304   2.4334   1.9830   16.106   10.046   1.8791   2.0228   30.629   11.718   14.159   5.2998 16.46975 12.86084 
1 1 1   11   25    0 o   20.136   13.459   0.1715   14.354   0.1715   14.354   0.1715   14.354   20.136   13.459   20.136   13.459 0.000000 0.000000 
1 1 1   11   25    2 o   29.760   8.1947   5.9698   6.5238   1.4790   7.6145   18.363   12.650   22.059   9.5050   37.460   13.352 -15.40127 16.38947 
1 1 1   11   25    4 o   25.223   7.5421   3.0360   6.9511   8.1970   8.9533  -4.7948   11.029   28.224   11.001   22.223   10.320 6.001415 15.08414 
1 1 1   11   25    6 o   35.193   12.629   0.0000   0.0000  ?   ?    16.103   11.334  ?   ?    35.193   12.629      ?      ? 
1 1 1   11   25    8 o   16.280   7.7485   0.0000   0.0000  ?   ?   -6.7802   6.8795  ?   ?    16.280   7.7485      ?      ? 
1 1 1   11   25   10 o   37.047   12.122   0.0000   0.0000  ?   ?    17.371   10.339  ?   ?    37.047   12.122      ?      ? 
1 1 1   11   25   12 o   22.263   8.7593   0.0000   0.0000  ?   ?    4.3706   5.7090  ?   ?    22.263   8.7593      ?      ? 
1 1 1   11   25   14 f   41.656   7.3252   20.723   6.1720   33.634   10.148   13.142   7.7755   51.559   10.204   31.753   10.512 19.80641 14.65033 
1 1 1   11   25   16 o   39.326   6.5580   15.883   4.1350   26.202   9.8949   13.700   4.5515   44.015   11.208   34.637   6.8129 9.378250 13.11593 
1 1 1   11   25   18 o   29.366   6.7957   9.8545   3.6493   14.988   9.5502   8.9769   3.9489   31.418   11.561   27.313   7.1467 4.104502 13.59146 
1 1 1   11   25   20 o   22.057   6.6244   4.3897   3.7539   14.711   9.7842   2.6080   4.0650   27.104   11.173   17.009   7.1194 10.09527 13.24874 
1 1 1   11   26    1 o   14.394   5.0110 -13.4998   5.0781 -15.9515   7.1261 -10.9702   7.2383   13.545   6.7357   15.243   7.4211 -1.697982 10.02209 
1 1 1   11   26    3 o   23.970   6.5086   3.0175   5.1064  -5.4088   7.4401   10.522   7.0213   17.820   8.3458   30.119   9.9897 -12.29878 13.01714 
1 1 1   11   26    5 o   19.509   6.2861  -3.0928   5.2895   0.1131   8.4179  -5.1845   6.7995   22.045   9.7358   16.974   7.9546 5.071154 12.57222 
1 1 1   11   26    7 f   29.290   7.6356   9.8012   5.7734   11.441   9.3301   8.7837   7.3495   30.779   11.410   27.800   10.150 2.979290 15.27110 
1 1 1   11   26    9 o   29.157   10.323   0.0000   0.0000  ?   ?    10.882   7.5499  ?   ?    29.157   10.323      ?      ? 
1 1 1   11   26   11 o   29.925   7.3699   9.1710   5.0247   16.427   9.4704   6.3281   5.9279   35.353   11.602   24.497   9.0917 10.85648 14.73978 
1 1 1   11   26   13 o   22.213   6.6084   3.9815   4.8735  -0.2874   9.5353   5.4909   5.6700   21.676   9.8809   22.751   8.7779 -1.075033 13.21678 
1 1 1   11   26   15 o   15.076   5.3062 -16.2899   5.9555  -8.9066   9.1611 -21.6941   7.8376   17.450   8.4511   12.702   6.4189 4.748681 10.61243 
1 1 1   11   26   17 o   20.656   6.4256   3.4655   4.0065   10.864   9.5659   1.8916   4.4122   24.672   10.642   16.640   7.2034 8.032084 12.85114 
1 1 1   11   27    0 o   77.881   5.7522   64.073   8.8622   64.073   8.8622   64.073   8.8622   77.881   5.7522   77.881   5.7522 0.000000 0.000000 
1 1 1   11   27    2 o   29.395   7.3296   10.887   5.3948   12.653   7.7308   9.2098   7.5318   31.184   10.482   27.605   10.248 3.579002 14.65917 
1 1 1   11   27    4 o   29.441   7.4712   10.712   5.9174   5.1260   9.7614   13.957   7.4404   25.695   10.906   33.187   10.214 -7.492416 14.94244 
1 1 1   11   27    6 o   23.469   6.9311   3.0602   5.7464  -2.9993   9.1391   7.0223   7.3900   20.848   9.5680   26.091   10.031 -5.242701 13.86217 
1 1 1   11   27    8 o   26.171   7.5150   7.2124   5.9891   6.3903   10.414   7.6187   7.3210   26.399   11.237   25.944   9.9817 0.4548168 15.02992 
1 1 1   11   27   10 o   22.183   6.5091   4.5620   4.9386  -0.8670   8.7459   7.1034   5.9839   20.201   9.3079   24.164   9.1014 -3.963131 13.01814 
1 1 1   11   27   12 o   25.239   6.9992   4.7575   4.7303   16.493   9.4898   0.8779   5.4564   32.566   11.569   17.913   7.8815 14.65321 13.99836 
1 1 1   11   27   14 o   16.896   5.7159  -2.4846   5.3219  -6.8117   9.6449  -0.5904   6.3813   17.044   8.3521   16.748   7.8058 0.2953663 11.43188 
1 1 1   11   28    1 o   21.936   6.8773   1.5563   6.2309  -3.7305   8.7224   7.0655   8.9041   18.877   8.8813   24.995   10.503 -6.118299 13.75459 
1 1 1   11   28    3 o   32.254   8.0675   15.700   6.6400   12.234   9.4856   19.030   9.2979   29.055   11.324   35.453   11.494 -6.398361 16.13504 
1 1 1   11   28    5 o   25.471   7.4984   7.5419   6.3238   7.3900   8.8661   7.6992   9.0223   25.335   10.553   25.607   10.655 -0.2720795 14.99681 
1 1 1   11   28    7 o   32.273   8.3330   16.606   7.0633   13.837   9.7528   19.660   10.243   29.871   11.515   34.675   12.048 -4.803961 16.66591 
1 1 1   11   28    9 o   21.142   6.6799   4.0293   5.5865   7.1576   9.0784   2.1227   7.0873   23.058   10.156   19.225   8.6799 3.832815 13.35970 
1 1 1   11   28   11 o   20.471   6.5336   2.0293   4.9728   9.7940   9.7100  -0.7313   5.7898   24.580   10.664   16.362   7.5519 8.218632 13.06719 
1 1 1   11   29    0 o   25.083   12.825   13.630   8.0473   13.630   8.0473   13.630   8.0473   25.083   12.825   25.083   12.825 0.000000 0.000000 
1 1 1   11   29    2 o   28.147   7.7550   13.506   6.0506   22.677   10.431   8.8562   7.4278   32.673   12.074   23.621   9.7360 9.052177 15.50999 
1 1 1   11   29    4 o   20.952   6.6676   4.0239   5.9486   0.6337   10.010   5.8752   7.3966   20.129   9.4832   21.776   9.3752 -1.646578 13.33513 
1 1 1   11   29    6 o   21.959   6.8550   3.9511   5.8870   7.5725   8.9341   1.1720   7.8264   24.163   10.350   19.755   8.9910 4.407951 13.71008 
1 1 1   12    0    0 o   95.824   3.2986   92.161   6.3054   92.161   6.3054   92.161   6.3054   95.824   3.2986   95.824   3.2986 0.000000 0.000000 
1 1 1   12    0    2 o  429.621   4.8494  1847.60   41.656  1847.60   41.656  1847.60   41.656  429.621   4.8494  429.621   4.8494 0.000000 0.000000 
1 1 1   12    0    4 o   75.628   2.6702   57.421   4.0279   57.421   4.0279   57.421   4.0279   75.628   2.6702   75.628   2.6702 0.000000 0.000000 
1 1 1   12    0    6 o  184.698   2.4513  341.380   9.0516  341.380   9.0516  341.380   9.0516  184.698   2.4513  184.698   2.4513 0.000000 0.000000 
1 1 1   12    0    8 o  536.485   4.1021  2880.53   44.008  2880.53   44.008  2880.53   44.008  536.485   4.1021  536.485   4.1021 0.000000 0.000000 
1 1 1   12    0   10 o  446.731   3.5014  1997.21   31.279  1997.21   31.279  1997.21   31.279  446.731   3.5014  446.731   3.5014 0.000000 0.000000 
1 1 1   12    0   12 o   68.952   2.6468   47.776   3.6384   47.776   3.6384   47.776   3.6384   68.952   2.6468   68.952   2.6468 0.000000 0.000000 
1 1 1   12    0   14 o   34.265   4.6236   12.041   3.1283   12.041   3.1283   12.041   3.1283   34.265   4.6236   34.265   4.6236 0.000000 0.000000 
1 1 1   12    0   16 o  141.254   2.7195  199.899   7.6764  199.899   7.6764  199.899   7.6764  141.254   2.7195  141.254   2.7195 0.000000 0.000000 
1 1 1   12    0   18 o   95.918   2.5150   92.281   4.8174   92.281   4.8174   92.281   4.8174   95.918   2.5150   95.918   2.5150 0.000000 0.000000 
1 1 1   12    0   20 o  192.041   2.5545  369.472   9.8076  369.472   9.8076  369.472   9.8076  192.041   2.5545  192.041   2.5545 0.000000 0.000000 
1 1 1   12    0   22 o  182.368   2.5624  333.253   9.3420  333.253   9.3420  333.253   9.3420  182.368   2.5624  182.368   2.5624 0.000000 0.000000 
1 1 1   12    0   24 o   29.721   10.940   12.128   5.9954   12.128   5.9954   12.128   5.9954   29.721   10.940   29.721   10.940 0.000000 0.000000 
1 1 1   12    0   26 f   14.057   8.5160   2.1448   4.3263   2.1448   4.3263   2.1448   4.3263   14.057   8.5160   14.057   8.5160 0.000000 0.000000 
1 1 1   12    0   28 o   55.948   4.5823   32.204   5.0606   32.204   5.0606   32.204   5.0606   55.948   4.5823   55.948   4.5823 0.000000 0.000000 
1 1 1   12    0   30 o   44.589   5.8365   20.554   5.1905   20.554   5.1905   20.554   5.1905   44.589   5.8365   44.589   5.8365 0.000000 0.000000 
1 1 1   12    0   32 o   13.784   8.7068   1.3823   4.9944   1.3823   4.9944   1.3823   4.9944   13.784   8.7068   13.784   8.7068 0.000000 0.000000 
1 1 1   12    0   34 o   42.031   7.4733   19.761   5.7272   19.761   5.7272   19.761   5.7272   42.031   7.4733   42.031   7.4733 0.000000 0.000000 
1 1 1   12    0   36 o   63.470   4.9048   41.977   6.1528   41.977   6.1528   41.977   6.1528   63.470   4.9048   63.470   4.9048 0.000000 0.000000 
1 1 1   12    0   38 o   15.220   9.1841   4.0676   4.9873   4.0676   4.9873   4.0676   4.9873   15.220   9.1841   15.220   9.1841 0.000000 0.000000 
1 1 1   12    1    1 o  439.797   2.6364  1933.88   22.916  1924.29   30.145  1947.01   35.272  438.530   3.4371  441.064   3.9985 -2.533478 5.272703 
1 1 1   12    1    3 o  273.609   1.8632  750.747   10.125  732.441   15.143  765.545   13.615  270.579   2.7983  276.639   2.4608 -6.060455 3.726366 
1 1 1   12    1    5 o  639.964   3.6771  4102.67   46.572  4098.21   71.179  4106.01   61.582  639.586   5.5645  640.343   4.8085 -0.7575684 7.354293 
1 1 1   12    1    7 o  230.095   1.5766  529.614   7.2553  525.401   10.240  533.861   10.281  229.176   2.2342  231.014   2.2252 -1.838181 3.153214 
1 1 1   12    1    9 o  209.054   1.6639  435.918   6.8576  429.572   8.9412  444.984   10.687  207.219   2.1574  210.888   2.5337 -3.668503 3.327817 
1 1 1   12    1   11 o   87.684   1.9293   77.694   3.2669   79.956   4.1480   73.997   5.3017   89.392   2.3202   85.977   3.0832 3.415077 3.858695 
1 1 1   12    1   13 o  118.311   1.6551  139.681   3.8142  138.270   4.8578  141.950   6.1590  117.546   2.0663  119.076   2.5861 -1.530052 3.310261 
1 1 1   12    1   15 o  290.934   2.0298  846.154   11.595  839.043   15.002  856.710   18.276  289.464   2.5913  292.404   3.1251 -2.940521 4.059665 
1 1 1   12    1   17 o  109.021   2.1933  117.939   4.3583  116.249   5.1703  122.088   8.1009  107.739   2.3994  110.302   3.6721 -2.562904 4.386552 
1 1 1   12    1   19 f  137.541   2.1201  188.497   5.3724  186.643   6.4319  192.775   9.7709  136.502   2.3560  138.581   3.5253 -2.078903 4.240126 
1 1 1   12    1   21 o   93.853   1.8776   88.472   3.5159   90.622   4.8434   86.077   5.1118   95.071   2.5473   92.636   2.7591 2.435814 3.755136 
1 1 1   12    1   23 o   37.414   4.4230   14.468   3.1917   11.409   4.3587   18.004   4.6864   32.760   6.8722   42.068   5.5701 -9.307922 8.846055 
1 1 1   12    1   25 o   88.859   2.1965   79.159   3.8911   76.016   5.2585   82.964   5.7850   86.931   3.0245   90.788   3.1860 -3.856766 4.392964 
1 1 1   12    1   27 o  178.364   3.1183  313.061   9.7426  346.344   19.568  302.091   11.234  183.748   5.3247  172.980   3.2472 10.76797 6.236696 
1 1 1   12    1   29 o   50.504   3.6120   26.200   3.6032   21.190   5.0041   31.594   5.1927   45.376   5.5140   55.631   4.6670 -10.25548 7.223932 
1 1 1   12    1   31 f   17.124   5.2186  -1.5018   3.4872  -5.7300   4.8589   2.9895   5.0078   13.592   6.4835   20.656   8.1793 -7.063833 10.43729 
1 1 1   12    1   33 o   22.057   6.1333   1.8184   4.5925   8.7979   6.4098  -5.5437   6.5831   27.733   9.5409   16.382   7.7098 11.35164 12.26660 
1 1 1   12    1   35 o  103.805   2.5652  111.281   5.3249  113.689   7.5447  108.890   7.5164  104.954   3.5943  102.656   3.6610 2.299057 5.130437 
1 1 1   12    1   37 o   24.877   6.3686   6.6926   4.5308   12.651   6.4779   0.9866   6.3393   30.689   9.5479   19.065   8.4304 11.62408 12.73713 
1 1 1   12    2    0 o  242.054   2.6879  586.233   13.009  586.233   13.009  586.233   13.009  242.054   2.6879  242.054   2.6879 0.000000 0.000000 
1 1 1   12    2    2 o  571.522   3.0671  3269.60   35.058  3252.27   49.358  3287.24   49.803  569.995   4.3297  573.049   4.3455 -3.053894 6.134252 
1 1 1   12    2    4 o  372.850   2.3037  1393.31   17.025  1373.49   25.766  1408.67   22.682  370.477   3.4774  375.223   3.0224 -4.746338 4.607347 
1 1 1   12    2    6 o  286.559   1.7790  821.203   10.191  830.580   14.676  812.473   14.161  288.136   2.5467  284.981   2.4846 3.155060 3.557928 
1 1 1   12    2    8 o  134.988   1.4178  182.372   3.8247  179.519   5.4946  185.053   5.3273  133.962   2.0508  136.013   1.9584 -2.051132 2.835668 
1 1 1   12    2   10 o  194.737   1.5793  379.408   6.0833  379.425   9.3198  379.396   8.0297  194.733   2.3930  194.740   2.0617 -0.6683350E-02 3.158590 
1 1 1   12    2   12 o  287.298   1.7957  825.735   10.312  838.620   14.883  813.839   14.301  289.449   2.5710  285.147   2.5077 4.302002 3.591453 
1 1 1   12    2   14 o  206.726   1.5357  427.778   6.3473  426.233   9.0803  429.254   8.8762  206.359   2.2001  207.093   2.1430 -0.7346802 3.071349 
1 1 1   12    2   16 f  201.896   1.9423  407.621   7.7656  412.729   11.878  403.807   10.263  202.978   2.9259  200.814   2.5553 2.163651 3.884620 
1 1 1   12    2   18 o   98.514   1.7634   97.382   3.4581   98.903   4.6895   95.569   5.1198   99.368   2.3597   97.660   2.6212 1.708313 3.526878 
1 1 1   12    2   20 o  121.576   1.7250  148.247   4.1852  149.478   5.7465  146.858   6.1076  122.124   2.3527  121.028   2.5232 1.095505 3.449909 
1 1 1   12    2   22 o  188.842   1.8304  357.767   6.9114  361.427   9.6927  353.980   9.8577  189.833   2.5530  187.852   2.6238 1.981384 3.660866 
1 1 1   12    2   24 o   45.658   3.2767   21.331   2.9562   22.449   3.9547   19.914   4.4505   47.087   4.1994   44.229   5.0313 2.858170 6.553492 
1 1 1   12    2   26 o  195.366   2.2853  383.805   8.5179  381.555   10.554  388.009   14.426  194.780   2.7092  195.952   3.6810 -1.171219 4.570511 
1 1 1   12    2   28 o   46.742   3.8773   22.733   3.5231   29.018   5.0166   16.618   4.9488   53.366   4.7002   40.117   6.1679 13.24893 7.754678 
1 1 1   12    2   30 o   89.433   3.1089   79.818   5.2526   86.443   9.2180   76.633   6.3918   91.882   5.0162   86.984   3.6741 4.898270 6.217844 
1 1 1   12    2   32 o   29.591   5.9766   9.7055   3.7247   7.8133   4.9829   12.102   5.6071   26.585   8.3940   32.597   8.5100 -6.011505 11.95318 
1 1 1   12    2   34 o   68.108   3.3154   47.991   4.5140   46.037   6.3364   50.005   6.4321   66.669   4.7521   69.547   4.6242 -2.877823 6.630710 
1 1 1   12    2   36 o   38.835   5.0552   16.984   3.8299   19.584   5.5480   14.616   5.2936   42.254   6.5651   35.417   7.6889 6.836784 10.11034 
1 1 1   12    2   38 o   42.291   5.2728   23.375   4.1017   23.863   5.1228   22.505   6.8467   45.102   5.6792   39.480   8.8857 5.621117 10.54559 
1 1 1   12    3    1 o  226.554   1.5751  513.191   7.1347  521.737   10.246  505.148   9.9406  228.383   2.2432  224.724   2.2117 3.659225 3.150223 
1 1 1   12    3    3 o  314.662   3.0398  1003.06   15.244  971.595   33.981  1010.99   17.057  311.432   5.4556  317.893   2.6828 -6.460938 6.079567 
1 1 1   12    3    5 o  365.016   2.1000  1332.92   15.330  1313.89   21.520  1352.53   21.842  362.371   2.9694  367.661   2.9704 -5.290161 4.200036 
1 1 1   12    3    7 o  379.381   2.1666  1440.18   16.438  1423.10   23.097  1457.70   23.399  377.102   3.0625  381.659   3.0655 -4.557526 4.333133 
1 1 1   12    3    9 o  291.547   1.9267  848.782   11.089  861.698   17.177  839.553   14.520  293.430   2.9269  289.665   2.5063 3.764130 3.853359 
1 1 1   12    3   11 o  171.386   1.5024  293.948   5.1488  296.695   7.2299  291.120   7.3343  172.200   2.0993  170.572   2.1499 1.627914 3.004845 
1 1 1   12    3   13 o  284.263   1.7896  809.043   10.174  803.432   14.454  814.552   14.322  283.284   2.5512  285.243   2.5104 -1.958923 3.579243 
1 1 1   12    3   15 o   90.062   1.7122   81.156   3.0738   80.585   4.1729   81.834   4.5449   89.720   2.3255   90.404   2.5137 -0.6838760 3.424419 
1 1 1   12    3   17 o   27.770   4.6100   8.1208   2.5144   8.1625   3.4375   8.0729   3.6873   27.861   6.3140   27.680   6.7189 0.1810627 9.220096 
1 1 1   12    3   19 o  138.637   1.7000  192.984   4.7014  199.491   6.4905  185.800   6.8193  141.113   2.2998  136.161   2.5041 4.951508 3.399921 
1 1 1   12    3   21 o  185.855   1.8027  344.592   6.6714  329.087   8.9476  364.003   10.011  181.186   2.4692  190.524   2.6273 -9.338577 3.605469 
1 1 1   12    3   23 o   52.244   3.0984   27.021   3.1562   25.131   3.9817   30.216   5.1769   49.891   3.9904   54.598   4.7409 -4.707333 6.196769 
1 1 1   12    3   25 o   23.370   5.2175   5.6433   2.7885   6.9492   3.6919   3.9089   4.2547   25.540   7.0156   21.200   7.7246 4.340618 10.43498 
1 1 1   12    3   27 o   35.262   6.4892   9.0243   4.0937   5.1883   4.5471   25.432   9.4042   23.056   8.0258   47.467   10.199 -24.41123 12.97832 
1 1 1   12    3   29 o  104.201   2.2605  109.438   4.6886  107.323   6.3043  112.056   7.0138  103.122   3.0567  105.281   3.3310 -2.159019 4.520935 
1 1 1   12    3   31 o   94.773   2.5149   91.719   4.7384   99.549   6.5633   83.193   6.8481   99.118   3.3108   90.428   3.7865 8.690193 5.029829 
1 1 1   12    3   33 o   52.453   6.8694   36.095   6.4488   21.861   10.737   44.128   8.0656   40.706   12.219   64.199   6.2817 -23.49337 13.73883 
1 1 1   12    3   35 o   45.297   6.6082   31.310   5.0376   35.723   5.6810   15.070   10.898   58.043   4.8937   32.551   12.277 25.49240 13.21633 
1 1 1   12    3   37 o   42.017   6.5864   28.026   5.0211   31.597   5.6325   14.203   11.081   53.867   5.2282   30.168   12.091 23.69882 13.17275 
1 1 1   12    4    0 o  505.133   3.8866  2553.21   39.260  2553.21   39.260  2553.21   39.260  505.133   3.8866  505.133   3.8866 0.000000 0.000000 
1 1 1   12    4    2 o  487.312   2.8788  2367.87   27.628  2429.44   43.258  2325.45   35.906  492.600   4.3908  482.023   3.7245 10.57712 5.757679 
1 1 1   12    4    4 o  366.647   2.2722  1344.80   16.470  1348.10   25.300  1342.37   21.698  367.019   3.4467  366.275   2.9619 0.7437134 4.544489 
1 1 1   12    4    6 o  284.231   1.9321  807.288   10.790  813.955   16.952  802.746   13.990  285.201   2.9720  283.261   2.4695 1.940491 3.864113 
1 1 1   12    4    8 o   66.571   2.3301   42.088   2.8195   49.817   5.4211   39.223   3.3011   70.533   3.8429   62.608   2.6363 7.925251 4.660296 
1 1 1   12    4   10 o  297.843   1.9725  886.705   11.678  877.215   15.635  898.680   17.564  296.057   2.6406  299.629   2.9309 -3.571838 3.944996 
1 1 1   12    4   12 f  171.725   1.7781  293.021   5.8598  287.611   7.2885  302.909   9.8540  169.525   2.1497  173.924   2.8328 -4.399734 3.556131 
1 1 1   12    4   14 o  169.943   1.9203  288.153   6.3971  283.875   8.2354  294.661   10.158  168.383   2.4454  171.503   2.9614 -3.120575 3.840555 
1 1 1   12    4   16 o  132.103   1.7132  176.606   4.3906  166.836   7.0268  182.863   5.6234  129.049   2.7225  135.156   2.0803 -6.106888 3.426375 
1 1 1   12    4   18 o  195.029   1.7838  381.085   6.9535  381.637   9.6703  380.493   10.006  195.182   2.4773  194.876   2.5672 0.3054352 3.567522 
1 1 1   12    4   20 o   98.835   1.8084   97.426   3.5266   94.904   4.5970  101.033   5.4977   97.308   2.3621  100.361   2.7390 -3.053375 3.616834 
1 1 1   12    4   22 o  153.350   1.8769  236.019   5.7561  238.019   8.1220  234.001   8.1587  154.006   2.6369  152.693   2.6716 1.312637 3.753771 
1 1 1   12    4   24 o   78.898   2.1833   63.295   3.3204   65.207   4.2076   60.138   5.4059   80.566   2.6113   77.230   3.4999 3.335533 4.366681 
1 1 1   12    4   26 o   65.510   2.6426   42.973   3.3521   41.657   4.2115   45.246   5.5371   64.246   3.2776   66.774   4.1462 -2.527657 5.285233 
1 1 1   12    4   28 o  111.557   2.4721  121.464   5.0188  115.790   5.9075  136.182   9.5148  107.256   2.7539  115.858   4.1062 -8.602379 4.944207 
1 1 1   12    4   30 o   58.640   3.3110   35.162   3.8448   35.217   5.0980   35.089   5.8551   58.784   4.3362   58.495   5.0047 0.2891083 6.621938 
1 1 1   12    4   32 o   25.884   7.0615   5.9744   4.4978   5.5218   5.0839   7.6046   9.6488   23.407   8.4522   28.361   11.315 -4.954330 14.12309 
1 1 1   12    4   34 o   21.202   6.3014   2.0036   4.2859   0.9651   5.2273   4.1340   7.4866   18.591   7.9387   23.814   9.7880 -5.222963 12.60273 
1 1 1   12    4   36 o   20.248   6.4408  -3.4404   5.6200   7.7165   8.9820 -10.6185   7.2045   25.803   10.677   14.694   7.2063 11.10853 12.88155 
1 1 1   12    4   38 o   16.140   5.2936   0.1092   3.1944   0.8012   3.4345  -4.3286   8.6974   14.652   6.3493   17.628   8.4720 -2.976136 10.58718 
1 1 1   12    5    1 o  285.350   1.9204  814.273   10.846  817.300   16.591  812.015   14.332  285.803   2.9026  284.898   2.5153 0.9053345 3.840799 
1 1 1   12    5    3 o  331.535   1.9604  1098.92   12.989  1121.20   18.793  1078.53   17.974  334.748   2.8071  328.322   2.7373 6.426849 3.920737 
1 1 1   12    5    5 o  179.004   1.4573  320.602   5.2116  319.027   7.5403  322.042   7.2113  178.581   2.1112  179.426   2.0095 -0.8449402 2.914664 
1 1 1   12    5    7 o  100.986   1.6228  102.120   3.2113  101.580   5.0712  102.481   4.1492  100.758   2.5165  101.214   2.0497 -0.4558640 3.245655 
1 1 1   12    5    9 o  264.583   1.6985  699.912   8.9744  710.983   13.095  690.107   12.323  266.551   2.4565  262.616   2.3462 3.934418 3.396911 
1 1 1   12    5   11 o  167.177   1.7755  280.956   5.7318  284.414   7.2439  275.164   9.3739  168.582   2.1485  165.772   2.8274 2.809830 3.551038 
1 1 1   12    5   13 o  146.045   1.4533  213.712   4.2259  210.852   6.2591  216.108   5.7286  145.140   2.1562  146.950   1.9492 -1.810059 2.906641 
1 1 1   12    5   15 o  180.011   1.5933  324.557   5.6387  323.475   8.8173  325.306   7.3345  179.739   2.4528  180.283   2.0342 -0.5441437 3.186558 
1 1 1   12    5   17 f   53.265   2.6328   28.519   2.7963   28.927   3.8250   28.050   4.0984   53.684   3.5625   52.847   3.8777 0.8376961 5.265688 
1 1 1   12    5   19 f  147.377   1.7307  218.006   5.0864  221.693   6.9664  213.798   7.4439  148.728   2.3420  146.026   2.5488 2.702118 3.461428 
1 1 1   12    5   21 o   37.741   3.7891   15.596   2.5508   17.789   3.1990   11.766   4.2269   42.043   3.8044   33.439   6.5540 8.604340 7.578214 
1 1 1   12    5   23 o  160.549   2.1119  255.823   6.2175  250.628   7.3998  268.295   11.466  158.008   2.3416  163.090   3.5153 -5.082108 4.223787 
1 1 1   12    5   25 o   52.476   3.0281   29.095   2.9271   31.366   3.5951   24.628   5.0418   55.795   3.2217   49.158   5.1282 6.636795 6.056216 
1 1 1   12    5   27 o   33.702   5.1667   13.304   3.0918   14.764   3.6130   9.3103   5.9759   38.051   4.7476   29.353   9.1782 8.698362 10.33337 
1 1 1   12    5   29 o   17.740   5.9919  -6.0021   3.6067  -6.8896   3.8683  -0.0987   9.9767   11.009   5.3713   24.470   10.713 -13.46120 11.98384 
1 1 1   12    5   31 o   87.836   2.9028   75.993   4.7854   71.131   5.7590   86.839   8.6012   83.726   3.4392   91.947   4.6773 -8.220230 5.805581 
1 1 1   12    5   33 o   73.189   3.7109   56.104   5.2683   56.414   6.7051   55.603   8.5168   73.857   4.5392   72.522   5.8719 1.335297 7.421814 
1 1 1   12    5   35 o   64.946   3.6632   44.487   3.7980   44.562   4.2585   44.196   8.3971   66.081   3.2221   63.810   6.5798 2.271286 7.326407 
1 1 1   12    5   37 f   29.764   7.1596   6.3627   3.4176   3.9549   3.5926   29.287   11.085   18.853   7.0617   40.676   12.457 -21.82262 14.31925 
1 1 1   12    6    0 o  283.234   2.5433  802.613   14.405  802.613   14.405  802.613   14.405  283.234   2.5433  283.234   2.5433 0.000000 0.000000 
1 1 1   12    6    2 o  224.860   1.5742  505.792   7.0780  507.220   10.125  504.426   9.8988  225.170   2.2482  224.551   2.2041 0.6193848 3.148454 
1 1 1   12    6    4 o  177.986   1.5757  316.108   5.5233  321.567   8.6308  312.322   7.1879  179.278   2.4071  176.695   2.0340 2.583237 3.151388 
1 1 1   12    6    6 o  244.025   1.7538  593.820   8.4160  606.721   13.228  585.047   10.908  246.232   2.6862  241.819   2.2555 4.413589 3.507515 
1 1 1   12    6    8 o  134.421   1.4442  179.906   3.8527  187.540   5.8737  174.142   5.1041  136.908   2.1451  131.934   1.9343 4.974121 2.888480 
1 1 1   12    6   10 o  144.425   1.6231  209.684   4.6638  220.189   6.3819  197.644   6.8323  148.332   2.1512  140.518   2.4311 7.813583 3.246247 
1 1 1   12    6   12 f   73.612   1.7411   54.431   2.5092   53.359   3.9575   55.152   3.2448   72.995   2.7108   74.230   2.1856 -1.235176 3.482201 
1 1 1   12    6   14 f  146.652   1.4957  215.291   4.3796  214.833   6.3755  215.700   6.0266  146.500   2.1759  146.804   2.0526 -0.3034973 2.991308 
1 1 1   12    6   16 o  119.195   2.2912  143.047   5.0824  141.107   8.9940  143.957   6.1603  118.529   3.7940  119.862   2.5697 -1.332870 4.582367 
1 1 1   12    6   18 o   33.711   5.3045   11.369   3.2922   14.121   5.9296   10.143   3.9583   36.406   8.3217   31.017   6.5805 5.389257 10.60908 
1 1 1   12    6   20 o  152.398   1.7487  232.076   5.2857  227.198   7.0030  238.534   8.0575  150.565   2.3256  154.231   2.6121 -3.666016 3.497373 
1 1 1   12    6   22 f   41.751   4.0099   18.911   2.7783   19.898   3.2460   16.209   5.3726   44.422   3.6536   39.079   7.1392 5.342854 8.019774 
1 1 1   12    6   24 o   22.594   6.2031   3.4690   4.1226   0.8421   6.2723   5.4669   5.4701   20.753   8.7722   24.435   8.7729 -3.682575 12.40626 
1 1 1   12    6   26 o   61.563   8.7076   40.522   10.721   40.522   10.721  ?   ?    61.563   8.7076  ?   ?       ?      ? 
1 1 1   12    6   28 f   77.059   2.7364   60.483   3.6325   60.716   4.1912   59.781   7.2820   77.644   2.6990   76.475   4.7611 1.169632 5.472845 
1 1 1   12    6   30 o   30.139   4.6770   12.794   3.4061   18.680   3.9483  -4.3290   6.7343   42.682   4.6252   17.597   8.1305 25.08575 9.354052 
1 1 1   12    6   32 o   31.476   6.4086   11.305   3.8808   10.958   4.4741   12.360   7.7991   31.093   7.3097   31.859   10.528 -0.7659931 12.81713 
1 1 1   12    6   34 o   23.358   5.0384   6.9633   3.2322   10.144   3.5717  -7.4250   7.5961   30.067   6.1519   16.649   7.9809 13.41768 10.07674 
1 1 1   12    6   36 o   15.686   5.2187  -1.8431   3.2463  -1.5731   3.5748  -3.1130   7.7523   13.154   6.0148   18.219   8.5300 -5.064620 10.43735 
1 1 1   12    7    1 o  168.571   1.8251  285.766   5.7666  280.209   10.056  288.489   7.0390  167.326   3.0049  169.817   2.0725 -2.490555 3.650289 
1 1 1   12    7    3 f  136.700   1.6248  188.905   4.3650  175.405   6.6957  198.883   5.7563  132.401   2.5286  140.998   2.0413 -8.597458 3.249689 
1 1 1   12    7    5 o  373.497   2.3156  1398.46   17.132  1382.46   26.016  1410.71   22.766  371.579   3.5007  375.415   3.0321 -3.835938 4.631257 
1 1 1   12    7    7 o  111.207   1.5281  123.241   3.3767  127.995   5.1136  119.564   4.4965  113.098   2.2607  109.316   2.0567 3.782074 3.056236 
1 1 1   12    7    9 o   77.855   2.0288   60.936   3.1367   62.944   4.2337   58.493   4.6703   79.290   2.6697   76.421   3.0557 2.869278 4.057652 
1 1 1   12    7   11 o  151.484   1.4667  229.616   4.4398  230.874   6.4249  228.466   6.1421  151.878   2.1152  151.089   2.0326 0.7891235 2.933496 
1 1 1   12    7   13 o  165.805   1.4479  275.393   4.7753  272.746   7.1164  277.562   6.4405  165.072   2.1555  166.538   1.9336 -1.466278 2.895752 
1 1 1   12    7   15 o   73.460   3.5136   52.387   3.3108   57.019   9.8850   51.802   3.5137   75.013   6.5889   71.908   2.4432 3.105164 7.027297 
1 1 1   12    7   17 o   81.244   1.9918   66.092   3.1766   65.690   4.1101   66.688   5.0061   80.959   2.5384   81.529   3.0701 -0.5704041 3.983604 
1 1 1   12    7   19 f   67.603   2.2088   46.721   2.8531   48.965   3.5933   42.893   4.6935   69.882   2.5709   65.324   3.5925 4.558739 4.417667 
1 1 1   12    7   21 o  193.977   2.1193  378.593   8.1673  382.031   10.965  374.309   12.240  195.026   2.8113  192.929   3.1722 2.097107 4.238655 
1 1 1   12    7   23 o   84.508   3.1916   67.279   3.6795   65.521   3.9333   79.603   10.412   80.789   2.4343   88.227   5.9008 -7.437523 6.383152 
1 1 1   12    7   25 o  201.954   2.1508  403.664   8.1744  389.662   9.9161  433.355   14.440  196.847   2.5187  207.060   3.4870 -10.21381 4.301513 
1 1 1   12    7   27 o   41.076   4.8909   27.516   2.4132   30.931   2.6057   6.9361   6.3968   55.482   2.3483   26.669   9.4957 28.81272 9.781773 
1 1 1   12    7   29 o   29.530   5.2354   10.838   3.3742   14.205   4.0005   2.5392   6.2808   37.142   5.3855   21.918   8.9797 15.22390 10.47081 
1 1 1   12    7   31 o   62.110   3.5015   41.632   3.0887   42.384   3.3693   37.669   7.7318   64.764   2.6012   59.457   6.5021 5.307434 7.003078 
1 1 1   12    7   33 o   51.561   4.0795   26.518   3.3430   25.540   3.7083   30.761   7.7251   49.964   3.7110   53.158   7.2661 -3.194786 8.158920 
1 1 1   12    7   35 f   17.899   5.4781  -0.0118   3.9800   3.8795   4.6845 -10.1098   7.5463   20.332   7.9509   15.466   7.5380 4.866115 10.95615 
1 1 1   12    7   37 o   34.520   5.9950   19.340   3.0064   19.756   3.1161   13.739   11.431   43.015   3.6221   26.025   11.430 16.98949 11.98995 
1 1 1   12    8    0 o  160.781   2.1035  258.698   6.7616  258.698   6.7616  258.698   6.7616  160.781   2.1035  160.781   2.1035 0.000000 0.000000 
1 1 1   12    8    2 o  173.239   1.8501  297.385   5.9088  307.942   10.769  292.838   7.0675  175.393   3.0701  171.085   2.0655 4.307175 3.700252 
1 1 1   12    8    4 o  151.234   1.5734  228.693   4.6866  229.799   7.3008  227.917   6.1122  151.538   2.4089  150.931   2.0248 0.6063080 3.146852 
1 1 1   12    8    6 o  158.906   1.4648  252.559   4.6466  254.474   6.7922  250.874   6.3707  159.469   2.1296  158.342   2.0117 1.126312 2.929540 
1 1 1   12    8    8 o  218.491   1.7236  478.290   7.4737  481.246   9.9867  474.527   11.268  219.273   2.2772  217.708   2.5878 1.564819 3.447108 
1 1 1   12    8   10 o   88.943   1.6849   78.965   2.9877   81.997   4.4371   76.449   4.0411   90.498   2.4515   87.388   2.3122 3.109200 3.369859 
1 1 1   12    8   12 o   65.835   1.8095   43.033   2.3125   44.901   3.7904   41.926   2.9186   66.953   2.8306   64.716   2.2549 2.236710 3.618992 
1 1 1   12    8   14 o  114.706   1.4180  131.921   3.2149  130.517   4.9258  132.962   4.2432  114.162   2.1574  115.249   1.8409 -1.086998 2.836037 
1 1 1   12    8   16 o   81.107   2.2320   67.895   3.4866   74.651   4.5115   57.875   5.4940   86.303   2.6138   75.911   3.6188 10.39254 4.463981 
1 1 1   12    8   18 o   78.238   2.9621   61.105   3.2420   60.890   3.4995   62.408   8.6100   77.953   2.2447   78.524   5.4824 -0.5712814 5.924147 
1 1 1   12    8   20 o   97.000   2.8065   99.112   3.7481  100.834   4.0556   89.034   9.8120  100.309   2.0216   93.691   5.2364 6.617889 5.613038 
1 1 1   12    8   22 o  108.043   2.7257  119.375   5.7403  110.850   9.0161  125.186   7.4440  104.623   4.3089  111.462   3.3393 -6.839401 5.451326 
1 1 1   12    8   24 o   52.361   5.7372   0.0000   0.0000  ?   ?    28.154   6.0081  ?   ?    52.361   5.7372      ?      ? 
1 1 1   12    8   26 o   83.063   4.0493   71.467   6.6053   74.145   8.6678   67.758   10.201   85.171   5.0884   80.955   6.3004 4.216560 8.098613 
1 1 1   12    8   28 o   33.803   5.0800   14.613   1.8840   15.102   1.9605   8.7188   6.8126   38.744   2.5300   28.861   9.8400 9.882730 10.16009 
1 1 1   12    8   30 o   69.339   3.0609   48.712   2.6203   48.570   2.7731   49.889   8.0061   69.515   1.9946   69.163   5.7878 0.3524017 6.121876 
1 1 1   12    8   32 o   30.850   5.1378   13.526   2.4608   14.751   2.6138   3.9753   7.2999   38.044   3.4352   23.656   9.6844 14.38810 10.27562 
1 1 1   12    8   34 o   34.887   5.4434   12.640   2.6497   12.224   2.8336   15.534   7.4762   34.400   4.1186   35.374   10.078 -0.9738083 10.88681 
1 1 1   12    8   36 o   57.499   4.1610   40.817   3.1829   42.410   3.4693   32.347   8.0004   64.175   2.7030   50.823   7.8708 13.35172 8.321976 
1 1 1   12    9    1 o  213.754   1.8107  455.766   7.7254  433.293   10.523  482.034   11.377  208.061   2.5289  219.447   2.5923 -11.38531 3.621477 
1 1 1   12    9    3 o  112.821   2.0230  128.347   4.4508  123.255   7.0587  131.708   5.7343  110.934   3.1815  114.709   2.4995 -3.774918 4.045929 
1 1 1   12    9    5 o  193.844   1.7963  380.328   6.7984  397.198   8.8253  355.706   10.662  199.215   2.2150  188.474   2.8285 10.74167 3.592561 
1 1 1   12    9    7 o  126.576   1.6012  160.685   4.0432  165.758   5.5776  155.068   5.8694  128.691   2.1671  124.461   2.3579 4.229347 3.202492 
1 1 1   12    9    9 o   92.480   1.8432   85.822   3.3860   87.253   4.5533   84.052   5.0646   93.352   2.4388   91.608   2.7643 1.744438 3.686306 
1 1 1   12    9   11 o  119.101   1.6090  141.982   3.8286  141.495   5.2892  142.518   5.5491  118.889   2.2244  119.312   2.3255 -0.4233170 3.218038 
1 1 1   12    9   13 o  112.844   1.5244  127.362   3.4376  131.376   4.9843  123.720   4.7474  114.536   2.1759  111.152   2.1356 3.384659 3.048787 
1 1 1   12    9   15 o   58.671   3.0464   30.507   2.8624   41.876   6.8485   28.100   3.1508   64.410   5.3163   52.932   2.9763 11.47805 6.092785 
1 1 1   12    9   17 o   87.583   3.4169   71.467   5.1300   89.330   10.937   66.428   5.8086   93.872   5.8257   81.294   3.5726 12.57790 6.833873 
1 1 1   12    9   19 o  110.850   2.6273  123.393   5.6778  125.210   9.1389  122.250   7.2458  111.430   4.1007  110.270   3.2855 1.160477 5.254583 
1 1 1   12    9   21 o   81.057   3.0754   67.258   4.8907   62.711   7.5449   70.552   6.4228   78.553   4.8025   83.561   3.8432 -5.007774 6.150896 
1 1 1   12    9   23 o  101.120   2.8988  101.435   5.7498  114.146   9.2677   93.481   7.3313  106.080   4.3683   96.161   3.8120 9.919052 5.797694 
1 1 1   12    9   25 o   97.642   4.3038   95.324   8.2032  112.834   13.498   85.069   10.330  104.327   6.4689   90.956   5.6784 13.37073 8.607614 
1 1 1   12    9   27 o  113.507   3.0083  132.575   6.7135  121.554   10.223  140.932   8.9023  109.105   4.6848  117.909   3.7751 -8.804070 6.016501 
1 1 1   12    9   29 o   68.140   5.0421   49.478   6.7338   50.237   8.7560   48.379   10.535   69.206   6.3261   67.073   7.8533 2.132637 10.08429 
1 1 1   12    9   31 o   45.920   6.2323   24.505   5.5157   25.077   7.8395   23.945   7.7620   46.505   8.7499   45.335   8.8772 1.170158 12.46457 
1 1 1   12    9   33 o   35.878   5.4209   16.187   2.0901   16.417   2.1704   13.256   7.7562   40.146   2.7031   31.609   10.499 8.537254 10.84184 
1 1 1   12    9   35 f   64.073   3.7047   44.642   2.7372   44.687   2.8817   44.228   8.7546   66.356   2.1714   61.790   7.0841 4.566242 7.409446 
1 1 1   12   10    0 o   23.459   9.0101   7.5310   3.9796   7.5310   3.9796   7.5310   3.9796   23.459   9.0101   23.459   9.0101 0.000000 0.000000 
1 1 1   12   10    2 o  225.189   1.8361  507.392   8.2627  515.383   11.967  500.112   11.422  226.878   2.6373  223.500   2.5553 3.377975 3.672219 
1 1 1   12   10    4 o  146.410   1.9603  213.137   5.4543  219.554   9.3631  209.841   6.7105  148.034   3.1625  144.786   2.3174 3.248123 3.920663 
1 1 1   12   10    6 o   47.257   3.2329   22.657   2.9465   21.525   4.7917   23.346   3.7365   46.270   5.1780   48.244   3.8725 -1.974533 6.465891 
1 1 1   12   10    8 o  124.936   2.3987  154.935   5.5977  152.275   6.7674  160.697   9.9609  123.305   2.7442  126.567   3.9350 -3.261497 4.797403 
1 1 1   12   10   10 o  141.413   2.0215  197.541   5.0084  206.232   9.9454  194.588   5.7972  143.403   3.4676  139.423   2.0790 3.979935 4.043087 
1 1 1   12   10   12 o   72.681   2.2847   54.548   2.7988   50.090   5.6937   55.969   3.2139   70.602   4.0323   74.760   2.1495 -4.158096 4.569395 
1 1 1   12   10   14 o  122.919   2.8596  152.405   4.3681  151.375   13.228  152.531   4.6277  122.411   5.4031  123.427   1.8747 -1.016541 5.719116 
1 1 1   12   10   16 o  117.692   2.4295  136.900   5.5297  147.935   9.2156  130.692   6.9123  121.275   3.7995  114.109   3.0288 7.165955 4.858971 
1 1 1   12   10   18 o   76.564   4.1651   61.778   5.1550   55.898   11.028   63.422   5.8313   73.754   7.4765   79.374   3.6733 -5.620064 8.330153 
1 1 1   12   10   20 o   72.827   3.2740   54.798   4.6689   47.912   7.0788   60.100   6.2116   68.572   5.1616   77.081   4.0293 -8.508331 6.548055 
1 1 1   12   10   22 o   64.040   3.8550   42.154   4.8181   40.568   7.6164   43.212   6.2211   62.873   6.0570   65.207   4.7703 -2.334198 7.709953 
1 1 1   12   10   24 o   63.845   5.6471   42.956   7.0628   43.780   11.195   42.412   9.1033   64.008   8.7447   63.681   7.1476 0.3263779 11.29417 
1 1 1   12   10   26 o   62.668   4.1561   40.164   5.1575   43.757   7.9886   37.595   6.7536   64.947   6.1501   60.389   5.5918 4.557533 8.312156 
1 1 1   12   10   28 o   24.946   7.2866   3.1746   5.8222   1.0118   7.5005   6.4535   9.2354   22.030   9.4616   27.862   11.084 -5.832130 14.57317 
1 1 1   12   10   30 o   40.719   6.5048   19.609   5.1809   21.103   7.4500   18.210   7.2097   42.348   9.0597   39.090   9.3367 3.257935 13.00970 
1 1 1   12   10   32 o   30.622   7.9728   11.116   6.1729   14.604   10.543   9.2959   7.6147   33.143   12.152   28.101   10.325 5.042196 15.94551 
1 1 1   12   10   34 o   35.073   8.0495   16.754   6.0030   13.436   7.1290   24.841   11.129   31.072   10.064   39.073   12.566 -8.001091 16.09891 
1 1 1   12   10   36 f   16.287   5.5459   0.3300   1.6798   0.2540   1.7022   3.1623   10.386   10.632   4.5348   21.941   10.122 -11.30947 11.09181 
1 1 1   12   11    1 o  127.134   1.7431  161.587   4.4282  167.432   6.4334  156.324   6.1043  129.314   2.4875  124.954   2.4426 4.360535 3.486264 
1 1 1   12   11    3 o  105.384   2.0924  112.564   4.2538  106.120   6.8996  116.515   5.4028  102.896   3.3527  107.873   2.5042 -4.976845 4.184712 
1 1 1   12   11    5 o  105.383   3.5082  111.335   7.3941  111.335   7.3941  ?   ?   105.383   3.5082  ?   ?       ?      ? 
1 1 1   12   11    7 o  105.873   1.8924  112.057   3.9197  113.243   6.2429  111.285   5.0362  106.318   2.9360  105.428   2.3884 0.8903656 3.784782 
1 1 1   12   11    9 f   50.167   3.0367   25.487   2.8488   24.775   4.9753   25.834   3.4749   49.593   5.0161   50.741   3.4241 -1.148197 6.073380 
1 1 1   12   11   11 o  289.472   2.1441  839.305   12.295  846.234   18.759  834.086   16.279  290.468   3.2291  288.477   2.8216 1.990875 4.288219 
1 1 1   12   11   13 o  112.226   1.8749  125.324   3.7036  128.311   7.2664  124.276   4.3047  113.052   3.2138  111.400   1.9321 1.651901 3.749825 
1 1 1   12   11   15 o  131.153   2.1069  169.580   4.2935  177.503   10.082  167.824   4.7454  132.846   3.7944  129.460   1.8328 3.386673 4.213883 
1 1 1   12   11   17 o   65.728   3.3950   43.251   4.2804   45.290   7.2210   42.147   5.3148   66.808   5.4043   64.647   4.1106 2.161835 6.789932 
1 1 1   12   11   19 o   42.442   5.2085   19.296   4.1188   17.951   6.7874   20.080   5.1819   40.609   8.6180   44.275   5.8520 -3.665825 10.41706 
1 1 1   12   11   21 o   61.231   3.7976   37.718   4.5672   41.020   7.2913   35.585   5.8591   63.315   5.7580   59.147   4.9530 4.168602 7.595163 
1 1 1   12   11   23 o   38.434   6.1680   16.347   4.5860   16.212   7.1069   16.443   6.0031   38.059   9.3838   38.809   8.0075 -0.7504997 12.33594 
1 1 1   12   11   25 o   37.727   5.8826   16.905   4.8202   4.7510   7.2814   26.386   6.4310   25.073   9.8836   50.381   6.3823 -25.30800 11.76522 
1 1 1   12   11   27 o   43.378   7.4531   22.207   6.4035   24.503   8.4799   19.161   9.7680   46.586   9.4308   40.171   11.544 6.415298 14.90612 
1 1 1   12   11   29 o   23.032   6.7327   3.3771   5.0853   1.5902   7.5377   4.8699   6.8894   22.015   9.4711   24.050   9.5715 -2.035156 13.46533 
1 1 1   12   11   31 o   56.887   7.0844   39.122   7.6274   27.037   10.858   50.894   10.717   45.986   11.759   67.789   7.9045 -21.80275 14.16888 
1 1 1   12   11   33 o   21.370   6.7890  -0.3809   5.7807   4.2608   9.7445  -2.9015   7.1808   24.610   10.680   18.131   8.3844 6.478823 13.57790 
1 1 1   12   11   35 o   19.590   6.0742   3.4582   4.5415   1.0255   5.9760   6.7839   6.9872   17.316   7.8742   21.864   9.2511 -4.548477 12.14849 
1 1 1   12   12    0 o  136.025   2.9920  185.467   8.1309  185.467   8.1309  185.467   8.1309  136.025   2.9920  136.025   2.9920 0.000000 0.000000 
1 1 1   12   12    2 o  127.465   2.6163  158.339   6.1778  175.086   11.324  151.243   7.3713  132.065   4.2873  122.865   2.9998 9.200256 5.232582 
1 1 1   12   12    4 o  159.727   1.7437  255.093   5.5438  259.383   8.2839  251.613   7.4609  160.931   2.5737  158.523   2.3533 2.408752 3.487395 
1 1 1   12   12    6 o  178.386   1.9989  319.913   6.8261  315.531   11.410  322.355   8.5188  177.372   3.2163  179.399   2.3743 -2.027130 3.997741 
1 1 1   12   12    8 o  120.616   2.0953  145.654   5.0442  142.775   6.8870  148.986   7.4088  119.340   2.8854  121.892   3.0391 -2.551559 4.190670 
1 1 1   12   12   10 o   57.668   3.1672   33.874   3.0522   32.706   6.3649   34.222   3.4781   56.916   5.5915   58.420   2.9768 -1.504333 6.334496 
1 1 1   12   12   12 o   18.120   5.2744   0.0024   3.4669  -8.0538   6.1366   3.7792   4.2017   15.130   7.2337   21.110   7.6779 -5.980364 10.54872 
1 1 1   12   12   14 o   19.286   5.3040   1.3515   1.8328   5.8067   6.1834   0.9224   1.9191   25.749   9.3192   12.824   5.0680 12.92486 10.60809 
1 1 1   12   12   16 o   51.200   6.1137   31.038   4.4938   22.707   10.346   32.975   4.9890   45.263   11.421   57.137   4.3658 -11.87376 12.22734 
1 1 1   12   12   18 o   16.558   5.3096  -2.6184   3.7010  -2.3935   5.9986  -2.7567   4.7028   17.859   8.0283   15.258   6.9510 2.600827 10.61927 
1 1 1   12   12   20 f   24.218   6.2250   5.1643   4.0522   1.6812   6.4225   7.4680   5.2231   21.635   8.9952   26.801   8.6074 -5.166403 12.44997 
1 1 1   12   12   22 o   36.160   6.3617   14.163   4.5549   17.531   7.0881   11.794   5.9449   39.693   9.1157   32.626   8.8763 7.066982 12.72339 
1 1 1   12   12   24 o   51.940   5.3322   29.820   5.1069   24.442   8.1346   33.319   6.5609   47.048   8.9671   56.832   5.7722 -9.784019 10.66431 
1 1 1   12   12   26 o   28.474   7.2623   7.1086   5.8941   13.422   7.9376  -0.6511   8.7999   34.300   10.549   22.649   9.9846 11.65116 14.52454 
1 1 1   12   12   28 f   62.102   5.2139   40.560   6.3609   35.585   8.1163   48.481   10.241   57.510   7.0564   66.695   7.6776 -9.185688 10.42781 
1 1 1   12   12   30 o   32.416   6.7237   12.092   4.9971   6.3194   7.0186   18.026   7.1164   25.593   9.7936   39.238   9.2152 -13.64509 13.44743 
1 1 1   12   12   32 o   30.268   7.8154   8.5454   5.9399   18.744   10.773   4.0913   7.1198   37.279   12.374   23.258   9.5500 14.02126 15.63084 
1 1 1   12   12   34 o   35.639   6.6633   18.954   5.0522   23.450   6.8816   13.697   7.4410   41.930   8.5025   29.347   10.262 12.58286 13.32662 
1 1 1   12   13    1 o   80.451   2.1727   64.669   3.4890   68.963   5.1323   60.980   4.7575   82.923   3.0946   77.979   3.0505 4.943733 4.345352 
1 1 1   12   13    3 o  153.556   1.7633  235.556   5.3918  243.308   8.0631  229.287   7.2515  155.824   2.5872  151.289   2.3966 4.534622 3.526671 
1 1 1   12   13    5 o  119.423   1.8269  143.150   4.3234  140.966   6.5480  144.838   5.7566  118.597   2.7606  120.248   2.3937 -1.650833 3.653817 
1 1 1   12   13    7 o   17.397   5.1892  -0.9962   2.9017   3.2581   5.4410  -2.6871   3.4302   22.150   8.5878   12.645   5.8275 9.504654 10.37833 
1 1 1   12   13    9 o   63.394   2.9124   40.440   3.6831   40.564   5.4088   40.332   5.0293   63.471   4.2609   63.317   3.9715 0.1531372 5.824728 
1 1 1   12   13   11 o  135.411   2.0626  183.889   5.5813  186.456   8.0846  181.553   7.7146  136.305   2.9656  134.516   2.8675 1.788651 4.125245 
1 1 1   12   13   13 o   94.016   2.3900   89.756   3.4875   87.326   8.0491   90.318   3.8696   93.079   4.3238   94.952   2.0377 -1.872734 4.779902 
1 1 1   12   13   15 o   86.121   3.4728   74.593   2.6853   75.851   11.622   74.522   2.7600   85.978   6.7588   86.263   1.5998 -0.2846756 6.945558 
1 1 1   12   13   17 o   96.512   2.7490   94.107   5.1562   94.161   8.3385   94.074   6.5609   96.417   4.3242   96.608   3.3956 -0.1916656 5.498075 
1 1 1   12   13   19 o   44.375   5.0957   21.447   4.1956   17.930   6.6997   23.716   5.3815   40.596   8.5232   48.155   5.5877 -7.559231 10.19150 
1 1 1   12   13   21 o   86.781   3.2100   77.905   5.4295   70.668   8.4570   82.979   7.0818   83.094   5.0888   90.467   3.9140 -7.372643 6.419919 
1 1 1   12   13   23 o   57.516   4.5638   35.105   5.0546   31.257   8.0516   37.607   6.4937   54.523   7.3837   60.508   5.3660 -5.985245 9.127588 
1 1 1   12   13   25 o   35.603   12.657   14.164   11.361   14.164   11.361  ?   ?    35.603   12.657  ?   ?       ?      ? 
1 1 1   12   13   27 o   48.959   5.5063   25.792   5.3409   28.046   8.2481   24.164   7.0087   50.594   8.1513   47.324   7.4050 3.270142 11.01260 
1 1 1   12   13   29 o   47.948   5.6528   25.822   5.2193   21.770   7.4845   29.658   7.2822   43.407   8.9274   52.490   6.9367 -9.083145 11.30558 
1 1 1   12   13   31 o   17.747   5.7112  -4.4248   4.7900   1.9945   6.6281 -11.4423   6.9301   21.028   8.9581   14.467   7.0869 6.560766 11.42244 
1 1 1   12   13   33 o   36.182   9.4825   17.813   6.9449   17.813   6.9449  ?   ?    36.182   9.4825  ?   ?       ?      ? 
1 1 1   12   14    0 o   90.125   2.9373   81.587   5.2821   81.587   5.2821   81.587   5.2821   90.125   2.9373   90.125   2.9373 0.000000 0.000000 
1 1 1   12   14    2 o  110.361   1.8786  122.422   4.1341  115.081   5.9574  129.239   5.7414  107.149   2.7800  113.572   2.5277 -6.423050 3.757300 
1 1 1   12   14    4 o  122.011   2.0528  149.780   4.9874  155.647   6.8274  143.067   7.3032  124.601   2.7397  119.422   3.0577 5.178398 4.105564 
1 1 1   12   14    6 o   23.503   5.4038   5.3636   2.8460   6.1566   4.5947   4.8699   3.6251   24.854   8.0811   22.152   7.1764 2.701351 10.80767 
1 1 1   12   14    8 o   94.246   2.3108   90.810   4.0264   84.939   7.1093   93.582   4.8854   91.881   3.8688   96.611   2.5284 -4.730461 4.621675 
1 1 1   12   14   10 f   31.484   5.4542   10.411   3.4031   12.157   5.1056   9.0161   4.5652   33.813   7.7169   29.155   7.7098 4.657936 10.90836 
1 1 1   12   14   12 o   37.956   5.9136   15.420   3.0419   14.425   8.8122   15.555   3.2411   36.634   11.084   39.279   4.1257 -2.644890 11.82717 
1 1 1   12   14   14 o  116.026   3.2785  140.184   4.3961  131.900   14.203  141.061   4.6231  113.427   6.2608  118.625   1.9486 -5.197586 6.557083 
1 1 1   12   14   16 o   80.855   3.0583   66.301   4.8060   65.640   7.7481   66.715   6.1271   80.409   4.8180   81.301   3.7682 -0.8925171 6.116507 
1 1 1   12   14   18 o  122.683   2.6958  150.382   6.4200  159.699   10.557  144.914   8.0872  125.513   4.2056  119.852   3.3738 5.661331 5.391637 
1 1 1   12   14   20 o   46.056   6.2632   22.725   5.4803   19.855   7.0594   27.079   8.6943   42.521   8.6017   49.592   9.1062 -7.070396 12.52640 
1 1 1   12   14   22 o   29.294   7.4388   8.3007   6.0720  -0.5439   10.266   13.059   7.5303   24.516   10.799   34.073   10.234 -9.557627 14.87756 
1 1 1   12   14   24 o   61.367   6.8508   41.157   8.3267   42.749   12.765   39.978   10.986   62.046   10.287   60.687   9.0511 1.359493 13.70169 
1 1 1   12   14   26 o   29.838   7.0109   10.108   4.9779   7.6116   7.4709   12.102   6.6756   27.389   10.198   32.287   9.6230 -4.898682 14.02170 
1 1 1   12   14   28 o   23.110   6.6580   3.7662   4.8864   1.9279   7.4052   5.1840   6.5032   22.157   9.4548   24.063   9.3766 -1.905897 13.31593 
1 1 1   12   14   30 o   47.159   5.9891   26.283   5.3817   17.644   7.4849   35.530   7.7434   37.517   9.8497   56.801   6.8162 -19.28405 11.97816 
1 1 1   12   14   32 o   41.631   6.2645   22.058   5.0480   20.716   6.9191   23.586   7.3812   40.256   8.8345   43.006   8.8842 -2.750023 12.52907 
1 1 1   12   15    1 o  110.353   1.9358  122.131   4.2707  122.815   6.1354  121.488   5.9482  110.648   2.7725  110.057   2.7023 0.5910797 3.871594 
1 1 1   12   15    3 o   49.649   3.2158   25.061   3.1542   23.375   4.7535   26.388   4.2162   48.107   4.9405   51.191   4.1180 -3.083950 6.431684 
1 1 1   12   15    5 o  134.666   1.8772  182.801   5.0093  174.252   7.5134  189.641   6.7210  131.788   2.8506  137.544   2.4432 -5.756241 3.754356 
1 1 1   12   15    7 o   25.149   5.1348   6.8622   2.9275   2.6671   4.7938   9.3572   3.6970   20.515   8.0388   29.783   6.3908 -9.268137 10.26962 
1 1 1   12   15    9 o   30.250   5.4299   7.7578   3.1155   15.676   6.0533   4.9044   3.6338   38.321   8.1432   22.179   7.1850 16.14156 10.85981 
1 1 1   12   15   11 o   52.418   6.2653   22.564   3.5330   38.387   13.482   21.398   3.6609   58.784   11.883   46.052   3.9747 12.73243 12.53059 
1 1 1   12   15   13 o   72.930   2.8003   52.769   3.3336   55.557   7.3306   52.042   3.7431   73.893   4.9603   71.967   2.6005 1.925926 5.600614 
1 1 1   12   15   15 o   55.783   3.2519   28.215   1.9867   35.778   7.3254   27.615   2.0641   59.082   6.1993   52.484   1.9664 6.598286 6.503704 
1 1 1   12   15   17 o  103.048   2.8448  105.759   5.7234  116.154   9.3241   99.474   7.2500  106.918   4.3604   99.178   3.6551 7.740356 5.689686 
1 1 1   12   15   19 o   55.161   6.8616   31.683   7.5698   31.683   7.5698  ?   ?    55.161   6.8616  ?   ?       ?      ? 
1 1 1   12   15   21 o   96.011   4.0303   95.817   6.5442   93.737   13.390   96.470   7.5012   94.511   7.0837   97.511   3.8463 -3.000137 8.060570 
1 1 1   12   15   23 o   69.012   6.0298   50.463   8.2445   58.182   12.769   44.945   10.797   73.355   8.7035   64.668   8.3477 8.687843 12.05964 
1 1 1   12   15   25 o   25.140   6.7629   5.6512   4.9245   1.5175   7.6011   8.6412   6.4647   22.267   9.5429   28.013   9.5855 -5.746134 13.52588 
1 1 1   12   15   27 o   43.288   6.2489   21.040   5.1843   26.641   8.1062   17.164   6.7438   48.206   8.7285   38.369   8.9446 9.837360 12.49771 
1 1 1   12   15   29 o   31.099   12.003   12.642   10.604   12.642   10.604  ?   ?    31.099   12.003  ?   ?       ?      ? 
1 1 1   12   15   31 o   41.030   6.4916   21.811   5.2062   24.112   7.3727   19.522   7.3526   43.753   8.7345   38.307   9.6058 5.445400 12.98322 
1 1 1   12   16    0 o   92.107   3.6618   85.472   6.7225   85.472   6.7225   85.472   6.7225   92.107   3.6618   92.107   3.6618 0.000000 0.000000 
1 1 1   12   16    2 o   65.468   2.6218   43.170   3.4257   41.948   4.9655   44.279   4.7323   64.569   3.8451   66.367   3.5652 -1.798523 5.243620 
1 1 1   12   16    4 o   75.600   2.3897   57.858   3.5839   53.165   5.2772   61.876   4.8825   72.705   3.6292   78.495   3.1101 -5.789940 4.779487 
1 1 1   12   16    6 o   84.279   2.7264   72.275   4.1634   69.800   7.6759   73.306   4.9558   83.115   4.6177   85.444   2.9000 -2.329193 5.452791 
1 1 1   12   16    8 o   43.804   4.9577   19.677   3.4672   20.679   7.4846   19.403   3.9124   43.806   8.8526   43.802   4.4660 0.4241943E-02 9.915316 
1 1 1   12   16   10 o   38.506   6.0631   17.901   4.3831   10.311   8.0129   21.141   5.2358   31.550   10.672   45.462   5.7584 -13.91179 12.12629 
1 1 1   12   16   12 o   95.600   2.5317   93.832   4.2100   88.746   8.2331   95.632   4.8989   93.610   4.3976   97.589   2.5100 -3.978996 5.063440 
1 1 1   12   16   14 o   82.752   2.7693   69.226   3.9357   69.215   7.9544   69.229   4.5290   82.519   4.8198   82.985   2.7288 -0.4662018 5.538626 
1 1 1   12   16   16 f  135.932   2.9927  188.521   8.1018  201.936   11.254  174.092   11.672  141.093   3.9883  130.771   4.4629 10.32176 5.985309 
1 1 1   12   16   18 o   59.229   5.3163   37.323   6.1559   40.144   8.1189   33.508   9.4415   62.239   6.5223   56.218   8.3972 6.020866 10.63264 
1 1 1   12   16   20 o   55.451   6.4345   33.509   5.6640   33.884   12.134   33.404   6.4045   53.979   11.574   56.922   5.6257 -2.942474 12.86890 
1 1 1   12   16   22 o   67.189   5.4279   45.777   6.2333   52.958   13.021   43.643   7.0997   69.402   9.3808   64.975   5.4634 4.426826 10.85579 
1 1 1   12   16   24 o   38.776   6.6165   15.898   5.1995   27.675   8.5728   9.0447   6.5396   49.132   9.0646   28.420   9.6409 20.71173 13.23306 
1 1 1   12   16   26 o   82.521   3.6568   71.076   5.9549   70.675   9.1705   71.368   7.8305   82.034   5.5895   83.008   4.7167 -0.9745483 7.313625 
1 1 1   12   16   28 o   33.841   7.9942   13.519   5.8614   21.618   11.085   10.375   6.9058   38.750   12.549   28.931   9.9071 9.818701 15.98831 
1 1 1   12   16   30 o   22.542   6.6300   3.4942   5.5986  -6.3857   9.1751   9.3550   7.0666   18.358   8.7931   26.726   9.9251 -8.367931 13.26000 
1 1 1   12   16   32 o   41.496   6.2554   22.249   5.0043   18.045   6.5328   28.219   7.7853   36.525   8.9913   46.466   8.6992 -9.940838 12.51079 
1 1 1   12   17    1 o   33.306   7.0666   10.977   4.8996   8.6297   6.0136   15.613   8.4503   28.859   9.2326   37.754   10.701 -8.895332 14.13324 
1 1 1   12   17    3 o   84.125   3.0502   72.580   5.0557   61.884   7.4155   81.870   6.9108   78.155   4.7441   90.096   3.8352 -11.94155 6.100467 
1 1 1   12   17    5 o   79.508   2.7125   63.698   4.2996   62.448   5.8281   65.190   6.3689   78.679   3.7037   80.337   3.9639 -1.657593 5.424947 
1 1 1   12   17    7 o   49.006   3.8099   24.590   3.7164   23.521   5.4534   25.517   5.0783   47.952   5.6863   50.060   5.0722 -2.107491 7.619755 
1 1 1   12   17    9 o   63.621   3.7466   43.907   4.3478   33.858   7.3787   49.252   5.3812   57.406   6.4268   69.836   3.8527 -12.43010 7.493114 
1 1 1   12   17   11 o   18.078   5.5526  -1.9848   4.0465  -7.7883   6.1120   2.5442   5.3993   15.095   7.2173   21.061   8.4402 -5.966391 11.10526 
1 1 1   12   17   13 o   24.179   6.0356   4.4066   3.1576   8.8917   6.7329   3.1420   3.5751   29.163   9.7823   19.194   7.0724 9.969177 12.07114 
1 1 1   12   17   15 o   91.665   2.6326   83.512   3.4052   87.315   8.9881   82.875   3.6794   92.462   4.8604   90.868   2.0246 1.594017 5.265249 
1 1 1   12   17   17 o  104.630   3.0674  110.853   6.2678  113.230   10.050  109.341   8.0181  105.367   4.7692  103.892   3.8588 1.475090 6.134851 
1 1 1   12   17   19 o   97.185   3.2764   96.685   6.0293   95.307   10.294   97.405   7.4389   96.338   5.3426   98.032   3.7941 -1.693436 6.552788 
1 1 1   12   17   21 o   26.150   7.2172   5.9631   5.4665  -3.4128   11.608   8.6351   6.1967   24.111   10.967   28.189   9.3847 -4.077465 14.43434 
1 1 1   12   17   23 o   40.663   6.5191   19.762   5.1708   16.575   7.8518   22.203   6.8712   36.977   10.262   44.349   8.0430 -7.371838 13.03815 
1 1 1   12   17   25 o   80.801   3.8438   69.371   6.0877   61.443   9.2159   75.508   8.1086   76.215   6.0460   85.387   4.7481 -9.172409 7.687556 
1 1 1   12   17   27 o   66.616   4.4402   48.489   5.8171   46.317   8.9279   50.091   7.6682   64.771   6.8920   68.462   5.6003 -3.691620 8.880451 
1 1 1   12   17   29 o   57.126   6.3492   41.904   6.3016   37.225   11.138   44.107   7.6425   51.395   11.149   62.856   6.0794 -11.46183 12.69844 
1 1 1   12   17   31 o   31.830   6.5320   14.654   4.7580   19.330   6.4632   9.1206   7.0303   38.207   8.6569   25.453   9.7839 12.75447 13.06393 
1 1 1   12   18    0 o   38.323   6.6376   15.992   4.6682   15.992   4.6682   15.992   4.6682   38.323   6.6376   38.323   6.6376 0.000000 0.000000 
1 1 1   12   18    2 o   38.068   4.9825   15.317   3.6279   14.591   4.8070   16.279   5.5300   37.089   6.7281   39.047   7.3509 -1.957466 9.965067 
1 1 1   12   18    4 o   63.327   2.8960   40.766   3.6420   38.351   5.3813   42.808   4.9472   61.538   4.3723   65.116   3.7988 -3.577843 5.792077 
1 1 1   12   18    6 o   42.591   4.0453   18.368   3.4043   19.499   5.3009   17.574   4.4412   43.642   6.0731   41.541   5.3456 2.101051 8.090623 
1 1 1   12   18    8 o   54.216   3.7783   32.753   3.6810   22.297   6.1205   38.679   4.6074   46.533   6.5764   61.898   3.7218 -15.36473 7.556518 
1 1 1   12   18   10 o   32.541   5.8011   10.754   3.4726   13.738   6.6418   9.6310   4.0738   35.196   9.2960   29.885   6.9423 5.311199 11.60219 
1 1 1   12   18   12 o   88.697   2.9444   77.904   4.9043   85.777   8.7424   74.289   5.9242   91.669   4.7684   85.725   3.4553 5.943916 5.888740 
1 1 1   12   18   14 f   87.083   5.0373   77.482   8.7732   77.482   8.7732  ?   ?    87.083   5.0373  ?   ?       ?      ? 
1 1 1   12   18   16 o   28.313   5.7274   5.8421   2.1599   13.566   7.5431   5.1522   2.2543   34.646   10.205   21.981   5.2022 12.66450 11.45483 
1 1 1   12   18   18 o  126.858   2.9402  160.590   7.2303  175.909   12.003  151.866   9.0581  131.298   4.5708  122.418   3.6997 8.879814 5.880458 
1 1 1   12   18   20 o   63.892   6.1306   44.488   5.9946   45.527   13.385   44.227   6.7046   62.322   11.141   65.461   5.1211 -3.138535 12.26119 
1 1 1   12   18   22 o   82.252   3.6585   71.702   5.8481   66.589   9.2273   75.135   7.5605   79.282   5.8193   85.223   4.4357 -5.940559 7.317080 
1 1 1   12   18   24 o   72.406   3.9925   56.269   5.6305   43.900   8.1785   67.414   7.7631   64.196   6.3700   80.617   4.8148 -16.42101 7.984926 
1 1 1   12   18   26 o   33.397   6.9284   13.828   5.0677   10.389   7.3304   16.976   7.0136   29.403   10.195   37.391   9.3852 -7.987829 13.85681 
1 1 1   12   18   28 o   25.385   7.0808   7.9808   5.4431   4.4461   9.0832   9.9612   6.7990   23.421   10.238   27.349   9.7845 -3.928095 14.16155 
1 1 1   12   18   30 o   19.814   6.3134   1.2995   5.0191   0.0980   6.1888   3.6081   8.5788   17.818   8.0741   21.810   9.7079 -3.992767 12.62672 
1 1 1   12   19    1 o   38.326   4.7143   15.388   3.5319   14.511   5.0319   16.240   4.9587   36.892   7.0720   39.761   6.2357 -2.869144 9.428521 
1 1 1   12   19    3 o   38.274   5.1670   15.552   3.8190   15.937   5.0220   15.023   5.8810   39.342   6.3825   37.206   8.1276 2.136169 10.33408 
1 1 1   12   19    5 o   84.118   2.5572   70.678   4.2715   78.286   6.5355   65.005   5.6437   88.001   3.7133   80.234   3.5170 7.766754 5.114476 
1 1 1   12   19    7 o   32.374   5.5916   10.773   3.5472   15.237   5.8176   8.1308   4.4753   37.347   8.0195   27.401   7.7942 9.946438 11.18311 
1 1 1   12   19    9 o   21.843   5.6577   1.0640   3.8536   9.2998   5.8298  -5.3271   5.1356   29.262   9.0484   14.424   6.7945 14.83845 11.31542 
1 1 1   12   19   11 o   22.854   6.1973   2.9695   3.6756   7.5421   7.0093   1.2351   4.3168   27.769   9.9347   17.939   7.4114 9.830053 12.39462 
1 1 1   12   19   13 o   33.084   6.0016   9.4261   3.6623   19.401   7.4766   6.2770   4.2008   41.747   9.2023   24.421   7.7068 17.32613 12.00325 
1 1 1   12   19   15 o   20.322   6.0422   1.1940   3.4542   3.1619   7.6413   0.6886   3.8725   24.111   9.8959   16.532   6.9357 7.579557 12.08435 
1 1 1   12   19   17 o   84.880   2.9474   66.750   2.6643   81.837   10.031   65.605   2.7635   88.896   5.6418   80.865   1.7087 8.030380 5.894851 
1 1 1   12   19   19 o   58.367   4.8185   35.159   5.4772   40.522   9.0425   32.052   6.8836   61.512   7.3502   55.223   6.2325 6.288357 9.636935 
1 1 1   12   19   21 o   41.664   6.3624   20.657   5.1084   18.751   7.8088   22.083   6.7541   39.254   9.9332   44.074   7.9532 -4.819447 12.72487 
1 1 1   12   19   23 o   34.380   7.7060   12.985   5.4458   20.475   10.480   10.214   6.3739   39.362   12.124   29.398   9.5152 9.963909 15.41196 
1 1 1   12   19   25 o   38.752   6.1309   18.127   5.0126   8.7800   7.1561   27.132   7.0235   27.745   10.027   49.758   7.0576 -22.01333 12.26170 
1 1 1   12   19   27 o   17.664   5.9923  -6.2646   6.0746  -7.3946   8.9361  -5.2937   8.2826   17.608   8.4928   17.721   8.4559 -0.1127205 11.98455 
1 1 1   12   20    0 o   69.842   4.9565   50.047   6.8533   50.047   6.8533   50.047   6.8533   69.842   4.9565   69.842   4.9565 0.000000 0.000000 
1 1 1   12   20    2 o   55.846   5.7285   32.122   6.3983   32.122   6.3983  ?   ?    55.846   5.7285  ?   ?       ?      ? 
1 1 1   12   20    4 o   69.690   4.0839   48.550   5.5167   44.382   6.8787   56.064   9.2358   65.808   5.2263   73.571   6.2768 -7.762939 8.167753 
1 1 1   12   20    6 o   69.851   3.2723   50.325   4.4322   47.014   7.0661   52.473   5.6910   67.758   5.2142   71.943   3.9552 -4.184921 6.544528 
1 1 1   12   20    8 o  117.096   2.9062  139.570   5.8590  138.108   11.759  140.052   6.7576  116.260   5.0571  117.932   2.8651 -1.672279 5.812330 
1 1 1   12   20   10 o   61.488   3.7558   38.762   4.2118   38.854   7.7329   38.723   5.0221   61.217   6.3159   61.759   4.0659 -0.5419235 7.511506 
1 1 1   12   20   12 o   44.201   5.5169   19.729   4.6444   26.865   7.7877   15.791   5.7860   50.402   7.7256   37.999   7.8780 12.40330 11.03389 
1 1 1   12   20   14 o   39.448   5.6897   19.166   3.4074   13.060   7.9475   20.541   3.7717   33.975   10.577   44.921   4.1981 -10.94585 11.37940 
1 1 1   12   20   16 o   42.963   5.6917   22.753   3.6227   16.202   8.2724   24.307   4.0297   37.130   10.608   48.797   4.1290 -11.66696 11.38332 
1 1 1   12   20   18 o   45.816   5.2647   24.748   2.0862   21.174   8.5792   24.973   2.1507   41.845   10.306   49.786   2.1600 -7.941437 10.52948 
1 1 1   12   20   20 o   26.478   6.6956   7.2302   4.9708   0.3097   8.0431   11.507   6.3228   21.711   9.5609   31.244   9.3761 -9.532732 13.39111 
1 1 1   12   20   22 o   23.594   6.8469   4.6183   5.3860  -1.9693   9.6975   7.5569   6.4769   21.452   9.8499   25.736   9.5130 -4.283680 13.69375 
1 1 1   12   20   24 o   80.067   4.3161   64.589   6.6246   46.400   8.2283   98.102   11.169   65.011   6.3283   95.122   5.8708 -30.11112 8.632188 
1 1 1   12   20   26 o   30.665   7.3748   14.986   5.6894   10.737   10.023   17.006   6.9108   26.670   11.172   34.660   9.6300 -7.990139 14.74960 
1 1 1   12   21    1 o   38.831   5.9606   16.711   4.5084   19.536   6.2597   13.665   6.4985   42.585   7.6256   35.078   9.1633 7.507107 11.92123 
1 1 1   12   21    3 o   42.333   5.6351   18.998   4.6448   23.825   6.9233   15.047   6.2635   47.730   7.2526   36.935   8.6267 10.79492 11.27028 
1 1 1   12   21    5 o  103.371   2.9544  107.536   6.0767  119.465   9.1752   98.215   8.1104  108.408   4.2318   98.334   4.1239 10.07338 5.908854 
1 1 1   12   21    7 o  112.100   2.6636  126.723   5.6928  129.764   9.6808  125.116   7.0384  112.893   4.2876  111.307   3.1617 1.586403 5.327287 
1 1 1   12   21    9 o   68.894   4.4604   48.025   5.6340   52.368   10.450   46.245   6.6896   70.564   7.4043   67.223   4.9757 3.340408 8.920811 
1 1 1   12   21   11 o   27.977   6.4664   7.1834   3.9582   12.340   7.2116   4.9603   4.7351   33.114   10.029   22.839   8.1660 10.27538 12.93286 
1 1 1   12   21   13 o   28.566   6.4844   7.8976   3.5612   11.326   7.9926   7.0483   3.9779   31.733   10.658   25.398   7.3887 6.335386 12.96886 
1 1 1   12   21   15 o   39.130   5.6194   21.742   3.3573   9.2880   7.9702   24.428   3.7017   29.321   10.583   48.940   3.7819 -19.61874 11.23885 
1 1 1   12   21   17 o   56.746   4.4598   37.505   3.8283   29.434   8.4263   39.605   4.2974   51.223   8.2252   62.268   3.4508 -11.04523 8.919685 
1 1 1   12   21   19 o   46.650   6.4232   21.015   2.4811   30.038   12.192   20.625   2.5341   48.170   12.536   45.130   2.8076 3.039829 12.84647 
1 1 1   12   21   21 o   25.962   7.0677   6.1379   5.4811   0.8178   7.3200   12.928   8.2696   20.567   9.0815   31.356   10.832 -10.78900 14.13537 
1 1 1   12   21   23 o   24.991   6.3263   5.2290   4.9890  -4.6991   7.0315   15.295   7.0799   16.622   7.8746   33.360   9.9035 -16.73759 12.65259 
1 1 1   12   21   25 o   26.169   7.5335   11.601   5.8713   15.652   10.463   9.7393   7.0933   27.663   11.490   24.674   9.7459 2.989294 15.06691 
1 1 1   12   22    0 o  163.140   3.7195  268.300   12.122  268.300   12.122  268.300   12.122  163.140   3.7195  163.140   3.7195 0.000000 0.000000 
1 1 1   12   22    2 o   61.481   4.2502   39.162   5.2035   34.942   7.3315   43.445   7.3867   58.031   6.3169   64.931   5.6881 -6.900223 8.500406 
1 1 1   12   22    4 o   33.812   10.035   12.815   7.2695   12.815   7.2695  ?   ?    33.812   10.035  ?   ?       ?      ? 
1 1 1   12   22    6 o   40.732   6.2280   18.259   4.8909   20.015   7.5063   16.964   6.4473   42.317   9.1291   39.147   8.4741 3.170303 12.45596 
1 1 1   12   22    8 o   54.478   5.2519   29.998   5.5071   37.275   9.4704   26.280   6.7693   58.960   8.0313   49.996   6.7698 8.963455 10.50387 
1 1 1   12   22   10 o   56.698   5.6071   38.031   4.7895   29.511   10.083   40.514   5.4428   50.460   10.347   62.936   4.3240 -12.47637 11.21425 
1 1 1   12   22   12 o   29.150   6.5408   2.1088   4.1368   22.747   9.7266  -2.4486   4.5708   43.332   11.158   14.967   6.8277 28.36503 13.08161 
1 1 1   12   22   14 o   23.846   6.7899   3.4652   3.4897   9.2584   9.9702   2.6564   3.7253   29.416   11.575   18.276   7.1019 11.13927 13.57987 
1 1 1   12   22   16 o   82.655   5.0206   86.790   5.3570   55.797   13.336   92.754   5.8497   69.721   9.5637   95.588   3.0598 -25.86717 10.04127 
1 1 1   12   22   18 o   21.126   5.9716  -0.6083   3.3314   11.163   7.6968  -3.3221   3.6955   29.897   10.439   12.354   5.8033 17.54320 11.94323 
1 1 1   12   22   20 o   25.751   5.2846   7.9837   2.4169   3.1808   7.4225   8.5534   2.5562   22.799   9.5853   28.703   4.4530 -5.903084 10.56919 
1 1 1   12   22   22 o   34.696   6.9564   16.197   5.0091   17.731   7.6713   15.058   6.6137   35.768   10.214   33.625   9.4464 2.143333 13.91277 
1 1 1   12   22   24 o   20.537   6.5872   0.2761   5.7130   12.106   9.6658  -6.0753   7.0824   25.848   10.906   15.227   7.3909 10.62127 13.17444 
1 1 1   12   23    1 o   25.153   6.5642   4.6326   4.8354  -1.3367   6.8227   10.657   6.8539   19.510   8.6714   30.796   9.8570 -11.28581 13.12837 
1 1 1   12   23    3 f   18.810   5.9437  -2.3607   4.6910  -5.6586   6.6004   1.0054   6.6683   16.661   7.8132   20.960   8.9590 -4.299053 11.88735 
1 1 1   12   23    5 f   82.795   3.5766   71.165   5.8679   66.405   8.7207   75.104   7.9320   80.047   5.4473   85.544   4.6362 -5.496414 7.153135 
1 1 1   12   23    7 o   47.388   6.1380   24.645   5.5013   28.174   8.8293   22.406   7.0335   49.858   9.2000   44.918   8.1277 4.940132 12.27601 
1 1 1   12   23    9 o   29.684   7.1604   6.0479   5.4989   19.807   9.5709  -0.7318   6.7184   39.863   11.417   19.505   8.6452 20.35758 14.32090 
1 1 1   12   23   11 o   25.581   7.5205   4.8900   6.3953   2.5999   9.5810   6.7303   8.5887   24.478   10.606   26.684   10.665 -2.205568 15.04098 
1 1 1   12   23   13 o   20.916   7.7488   0.0000   0.0000  ?   ?    4.1110   4.3021  ?   ?    20.916   7.7488      ?      ? 
1 1 1   12   23   15 o   43.051   6.4141   27.012   4.4173   12.864   10.347   30.166   4.8849   32.216   12.001   53.886   4.5326 -21.67039 12.82810 
1 1 1   12   23   17 o   45.649   5.8041   19.526   3.1041   31.047   10.472   18.416   3.2501   49.063   10.952   42.234   3.8477 6.828342 11.60823 
1 1 1   12   23   19 o   18.933   6.0885  -2.5766   3.3735   8.7722   9.2404  -4.3218   3.6236   26.455   10.874   11.412   5.4807 15.04237 12.17704 
1 1 1   12   23   21 o   28.641   7.0003   11.870   5.1949   6.9384   7.3460   16.804   7.3473   23.556   9.6912   33.725   10.104 -10.16879 14.00068 
1 1 1   12   24    0 o   20.956   13.344   4.5760   11.941   4.5760   11.941   4.5760   11.941   20.956   13.344   20.956   13.344 0.000000 0.000000 
1 1 1   12   24    2 o   36.280   9.1922   17.022   9.0340   8.3766   14.491   22.518   11.554   31.195   13.266   41.365   12.728 -10.17024 18.38443 
1 1 1   12   24    4 o   51.578   9.1331   37.399   9.7979   26.952   16.548   43.039   12.158   42.588   15.262   60.569   10.037 -17.98158 18.26620 
1 1 1   12   24    6 o   24.313   10.659   0.0000   0.0000  ?   ?    1.8506   9.9063  ?   ?    24.313   10.659      ?      ? 
1 1 1   12   24    8 o   29.321   9.9712   0.0000   0.0000  ?   ?    10.024   6.9953  ?   ?    29.321   9.9712      ?      ? 
1 1 1   12   24   10 o   38.778   7.6821   17.493   5.8259   21.528   10.595   15.745   6.9750   41.057   12.096   36.500   9.4739 4.556355 15.36416 
1 1 1   12   24   12 o   31.295   7.1837   12.719   5.5802   4.7658   10.186   16.130   6.6701   25.997   11.091   36.592   9.1331 -10.59546 14.36749 
1 1 1   12   24   14 o   53.185   5.7645   30.373   4.7993   37.505   10.822   28.627   5.3545   54.458   10.311   51.911   5.1575 2.547703 11.52903 
1 1 1   12   24   16 o   35.440   6.5529   10.967   3.2932   24.790   9.9910   9.2815   3.4882   42.276   11.509   28.605   6.2686 13.67027 13.10586 
1 1 1   12   24   18 o   22.987   6.4376   4.0665   2.7485   10.903   9.4567   3.4357   2.8725   27.998   11.191   17.976   6.3670 10.02105 12.87523 
1 1 1   12   24   20 o   26.297   6.0654   11.108   3.7737   5.5641   10.132   12.001   4.0662   21.855   10.049   30.740   6.7952 -8.884405 12.13073 
1 1 1   12   25    1 o   54.317   5.0148   31.715   5.4332   34.836   8.0088   29.053   7.3953   56.804   7.0495   51.829   7.1343 4.974720 10.02963 
1 1 1   12   25    3 o   22.908   6.7011   3.2299   5.0279   4.0869   7.0521   2.3439   7.1703   23.560   9.5610   22.256   9.3919 1.304602 13.40229 
1 1 1   12   25    5 o   18.768   6.0279  -2.6800   4.9383  -0.4461   7.2531  -4.6104   6.7424   20.341   9.0034   17.195   8.0177 3.146183 12.05588 
1 1 1   12   25    7 o   20.320   6.4527  -0.8885   5.3531  -0.9813   8.5834  -0.8294   6.8480   21.292   9.5858   19.348   8.6408 1.944260 12.90549 
1 1 1   12   25    9 o   23.019   6.8655   3.8837   5.5123  -0.3440   9.1053   6.3295   6.9257   21.532   9.7725   24.506   9.6457 -2.973740 13.73105 
1 1 1   12   25   11 o   23.790   7.1365   2.0821   5.7364   8.7417   9.6843  -1.5177   7.1199   28.424   11.337   19.157   8.6716 9.267469 14.27309 
1 1 1   12   25   13 o   39.796   7.7937   21.610   6.2346   22.314   10.734   21.251   7.6588   38.733   12.329   40.859   9.5368 -2.125988 15.58733 
1 1 1   12   25   15 o   21.138   6.5444   2.2579   4.2111   6.1128   9.8085   1.3867   4.6626   24.827   10.744   17.449   7.4759 7.378023 13.08885 
1 1 1   12   25   17 o   22.702   6.1073   7.7055   4.2200  -0.2305   9.3941   9.7119   4.7235   19.189   9.0958   26.215   8.1525 -7.026339 12.21461 
1 1 1   12   26    0 o   23.833   12.270   10.088   7.3951   10.088   7.3951   10.088   7.3951   23.833   12.270   23.833   12.270 0.000000 0.000000 
1 1 1   12   26    2 o   42.291   6.5714   22.212   5.4030   23.319   7.8627   21.222   7.4371   43.259   9.3530   41.324   9.2333 1.934166 13.14272 
1 1 1   12   26    4 o   19.200   6.1372  -1.3779   5.0633   0.3448   7.3156  -2.9619   7.0149   20.360   9.0229   18.041   8.3214 2.319185 12.27436 
1 1 1   12   26    6 o   24.360   7.0416   4.6591   5.6053  -0.0716   9.2678   7.3877   7.0385   22.460   10.041   26.261   9.8748 -3.800274 14.08315 
1 1 1   12   26    8 o   22.102   6.8503   1.6896   5.6148   2.3568   9.2191   1.2962   7.0792   23.438   10.279   20.766   9.0580 2.672140 13.70066 
1 1 1   12   26   10 o   24.751   7.2935   5.4810   5.6502   12.570   10.034   2.1893   6.8372   29.179   11.570   20.323   8.8830 8.855816 14.58709 
1 1 1   12   26   12 o   19.841   6.3083   0.5890   5.2737  -6.3405   9.8355   3.3851   6.2478   18.937   9.0785   20.745   8.7613 -1.808258 12.61660 
1 1 1   12   26   14 o   14.986   5.2208  -6.6543   4.8457  -9.8976   9.7842  -5.6002   5.5778   16.431   8.1168   13.542   6.5685 2.889991 10.44164 
1 1 1   12   26   16 o   23.235   6.6673   6.4695   4.3925   4.9759   10.100   6.8179   4.8780   23.293   10.446   23.178   8.2882 0.1145878 13.33452 
1 1 1   12   27    1 o   26.391   7.3863   7.4556   6.3151   15.637   9.1689   0.0714   8.7105   32.122   11.375   20.660   9.4250 11.46173 14.77260 
1 1 1   12   27    3 o   29.741   7.6734   12.770   5.8911   12.801   7.5251   12.719   9.4684   30.114   10.340   29.369   11.341 0.7458439 15.34675 
1 1 1   12   27    5 o   31.286   7.5307   12.765   6.4683   23.350   9.3878   3.1984   8.9248   39.965   11.263   22.608   9.9993 17.35747 15.06140 
1 1 1   12   27    7 o   26.183   7.6199   8.1847   6.5720   4.1347   9.1270   12.546   9.4709   23.171   10.194   29.195   11.328 -6.023798 15.23970 
1 1 1   12   27    9 o   19.354   6.3779  -0.4317   6.0597  -1.6387   9.3845   0.4314   7.9360   19.413   9.1564   19.295   8.8808 0.1174450 12.75573 
1 1 1   12   27   11 o   23.029   6.3290   7.8503   4.9270  -2.4521   9.4958   11.646   5.7636   18.411   8.8493   27.646   9.0508 -9.234308 12.65809 
1 1 1   12   28    0 o   14.802   9.9236   1.6895   7.9350   1.6895   7.9350   1.6895   7.9350   14.802   9.9236   14.802   9.9236 0.000000 0.000000 
1 1 1   12   28    2 o   25.479   7.1534   11.229   5.4329   12.458   7.9185   10.136   7.4679   26.371   10.332   24.588   9.8960 1.782835 14.30672 
1 1 1   12   28    4 o   19.825   6.4792   2.1860   5.7985   5.8807   9.5722   0.0443   7.2878   21.807   9.9298   17.842   8.3256 3.965378 12.95832 
1 1 1   12   28    6 o   19.259   6.0995  -3.2136   5.9030 -20.8869   9.1968   9.1685   7.6979   13.851   6.9899   24.667   9.9977 -10.81610 12.19891 
1 1 1   13    0    1 o  242.698   2.6802  589.440   13.006  589.440   13.006  589.440   13.006  242.698   2.6802  242.698   2.6802 0.000000 0.000000 
1 1 1   13    0    3 o  133.880   2.0756  179.407   5.5546  179.407   5.5546  179.407   5.5546  133.880   2.0756  133.880   2.0756 0.000000 0.000000 
1 1 1   13    0    5 o  158.352   2.0464  250.937   6.4785  250.937   6.4785  250.937   6.4785  158.352   2.0464  158.352   2.0464 0.000000 0.000000 
1 1 1   13    0    7 o  208.128   2.1798  433.460   9.0711  433.460   9.0711  433.460   9.0711  208.128   2.1798  208.128   2.1798 0.000000 0.000000 
1 1 1   13    0    9 o  235.850   3.0070  556.965   14.179  556.965   14.179  556.965   14.179  235.850   3.0070  235.850   3.0070 0.000000 0.000000 
1 1 1   13    0   11 o  329.798   3.2887  1089.18   21.688  1089.18   21.688  1089.18   21.688  329.798   3.2887  329.798   3.2887 0.000000 0.000000 
1 1 1   13    0   13 o   85.953   3.6003   74.367   6.1657   74.367   6.1657   74.367   6.1657   85.953   3.6003   85.953   3.6003 0.000000 0.000000 
1 1 1   13    0   15 o   56.256   4.3046   32.287   4.7871   32.287   4.7871   32.287   4.7871   56.256   4.3046   56.256   4.3046 0.000000 0.000000 
1 1 1   13    0   17 o   68.356   4.8388   47.625   6.5485   47.625   6.5485   47.625   6.5485   68.356   4.8388   68.356   4.8388 0.000000 0.000000 
1 1 1   13    0   19 o   99.446   3.9802   99.683   7.8888   99.683   7.8888   99.683   7.8888   99.446   3.9802   99.446   3.9802 0.000000 0.000000 
1 1 1   13    0   21 o  149.289   5.0563  225.308   15.059  225.308   15.059  225.308   15.059  149.289   5.0563  149.289   5.0563 0.000000 0.000000 
1 1 1   13    0   23 o   8.9384   6.2368  -3.1229   3.8573  -3.1229   3.8573  -3.1229   3.8573   8.9384   6.2368   8.9384   6.2368 0.000000 0.000000 
1 1 1   13    0   25 o   40.748   6.2403   17.682   4.8269   17.682   4.8269   17.682   4.8269   40.748   6.2403   40.748   6.2403 0.000000 0.000000 
1 1 1   13    0   27 o   28.879   9.0801   10.711   4.5918   10.711   4.5918   10.711   4.5918   28.879   9.0801   28.879   9.0801 0.000000 0.000000 
1 1 1   13    0   29 o   31.697   9.1913   12.615   5.0508   12.615   5.0508   12.615   5.0508   31.697   9.1913   31.697   9.1913 0.000000 0.000000 
1 1 1   13    0   31 o   16.260   9.8468   3.3261   5.7793   3.3261   5.7793   3.3261   5.7793   16.260   9.8468   16.260   9.8468 0.000000 0.000000 
1 1 1   13    0   33 o   38.597   7.4293   16.987   5.1348   16.987   5.1348   16.987   5.1348   38.597   7.4293   38.597   7.4293 0.000000 0.000000 
1 1 1   13    0   35 o   73.815   4.7977   57.016   7.0215   57.016   7.0215   57.016   7.0215   73.815   4.7977   73.815   4.7977 0.000000 0.000000 
1 1 1   13    0   37 o   17.375   9.5298   5.5691   4.6806   5.5691   4.6806   5.5691   4.6806   17.375   9.5298   17.375   9.5298 0.000000 0.000000 
1 1 1   13    1    0 o   49.213   4.2340   24.774   4.1084   24.774   4.1084   24.774   4.1084   49.213   4.2340   49.213   4.2340 0.000000 0.000000 
1 1 1   13    1    2 o  223.673   1.5666  500.540   7.0078  497.671   9.9163  503.404   9.9048  223.032   2.2231  224.313   2.2078 -1.281708 3.133117 
1 1 1   13    1    4 o  315.272   2.0747  995.818   12.925  988.654   19.839  1001.10   17.037  314.264   3.1565  316.281   2.6933 -2.017029 4.149347 
1 1 1   13    1    6 o  222.054   1.5672  493.393   6.9598  492.067   9.8645  494.708   9.8210  221.756   2.2242  222.351   2.2084 -0.5952911 3.134357 
1 1 1   13    1    8 o   76.090   2.1882   57.631   3.2596   59.694   5.2110   56.305   4.1780   77.190   3.3754   74.989   2.7857 2.201035 4.376463 
1 1 1   13    1   10 o   75.500   2.2161   57.474   3.1002   56.133   5.5173   58.093   3.7479   74.825   3.6868   76.175   2.4600 -1.349716 4.432155 
1 1 1   13    1   12 o   73.611   1.8139   54.232   2.6683   54.906   3.8627   53.616   3.6903   74.047   2.6083   73.175   2.5215 0.8719101 3.627855 
1 1 1   13    1   14 o  145.544   1.5346  211.678   4.4316  215.437   6.7304  208.800   5.8882  146.671   2.2944  144.417   2.0386 2.254791 3.069231 
1 1 1   13    1   16 o  243.306   1.6813  592.976   8.1812  590.886   11.593  595.049   11.547  242.878   2.3867  243.735   2.3687 -0.8571014 3.362593 
1 1 1   13    1   18 o   93.344   1.8479   87.239   3.4469   84.120   4.7549   90.692   5.0039   91.591   2.5957   95.098   2.6309 -3.506821 3.695870 
1 1 1   13    1   20 o   98.181   1.8515   96.682   3.6322   96.087   5.0207   97.335   5.2611   97.870   2.5650   98.491   2.6708 -0.6208420 3.703048 
1 1 1   13    1   22 o   29.284   4.5689   9.2092   2.6072   10.146   3.6029   8.1798   3.7775   30.961   6.0338   27.608   6.8625 3.353306 9.137843 
1 1 1   13    1   24 o   40.173   3.6033   16.469   2.8865   16.674   3.9490   16.234   4.2297   40.473   4.8786   39.872   5.3041 0.6004448 7.206505 
1 1 1   13    1   26 o   23.466   6.1606   4.8506   3.6626   4.2602   6.6553   5.1071   4.3865   24.091   9.4641   22.842   7.8894 1.249105 12.32115 
1 1 1   13    1   28 o   21.815   5.6664   4.1429   3.3114   5.6346   4.5197   2.4142   4.8654   23.637   8.0149   19.993   8.0120 3.644566 11.33271 
1 1 1   13    1   30 o   19.458   5.4849   1.6821   3.3851  -1.2366   4.6612   4.9394   4.9241   16.095   7.1602   22.821   8.3106 -6.725832 10.96974 
1 1 1   13    1   32 o   26.154   5.9201   7.6909   3.5407   9.0111   4.9580   6.3169   5.0583   28.025   8.2797   24.282   8.4637 3.743601 11.84011 
1 1 1   13    1   34 o   39.263   4.8225   17.189   3.7134   17.337   5.2634   17.041   5.2399   39.744   6.6216   38.781   7.0129 0.9626579 9.645016 
1 1 1   13    1   36 o   33.042   5.5060   13.622   3.5833   14.381   4.9857   12.811   5.1535   34.286   7.4780   31.798   8.0835 2.488329 11.01193 
1 1 1   13    2    1 o  178.032   1.5959  318.356   5.6244  307.925   8.5122  326.439   7.4931  175.427   2.4261  180.638   2.0741 -5.210876 3.191858 
1 1 1   13    2    3 o  334.522   1.9777  1119.69   13.229  1131.90   18.952  1108.09   18.474  336.298   2.8177  332.746   2.7760 3.551849 3.955428 
1 1 1   13    2    5 o  191.165   1.6540  366.337   6.2054  362.240   9.7383  369.138   8.0518  190.251   2.5593  192.079   2.0960 -1.827637 3.308055 
1 1 1   13    2    7 o   51.966   4.0733   24.497   3.1503   31.270   8.1733   23.315   3.4141   55.692   7.3379   48.240   3.5387 7.452412 8.146602 
1 1 1   13    2    9 o  171.939   1.5257  295.828   5.2398  294.943   7.2229  296.812   7.6130  171.671   2.1037  172.206   2.2104 -0.5357361 3.051471 
1 1 1   13    2   11 o  189.841   1.6114  361.379   6.0529  356.582   9.2293  365.000   8.0181  188.718   2.4453  190.963   2.0994 -2.245163 3.222828 
1 1 1   13    2   13 o   57.193   2.2571   32.752   2.5794   30.818   3.5918   34.810   3.7065   55.450   3.2388   58.936   3.1445 -3.485970 4.514166 
1 1 1   13    2   15 o  257.827   1.7265  664.205   8.8827  690.368   13.096  641.913   12.088  262.508   2.4944  253.147   2.3876 9.360458 3.452945 
1 1 1   13    2   17 o  139.406   1.7411  194.824   4.8529  195.699   6.7890  193.909   6.9397  139.731   2.4293  139.082   2.4948 0.6491699 3.482194 
1 1 1   13    2   19 o   72.474   2.1302   52.711   3.0831   52.568   4.2435   52.871   4.4870   72.377   2.9315   72.570   3.0915 -0.1935272 4.260387 
1 1 1   13    2   21 o   77.197   2.3428   60.292   3.5936   63.186   4.8874   56.886   5.3020   79.259   3.0832   75.136   3.5283 4.122803 4.685614 
1 1 1   13    2   23 o   31.124   4.5007   9.8874   2.7606   6.3118   3.6656   14.573   4.1960   24.449   7.0864   37.799   5.5505 -13.34924 9.001346 
1 1 1   13    2   25 o   21.365   5.6036   3.8972   3.1533   3.5221   4.1498   4.4097   4.8506   20.405   7.6002   22.324   8.2364 -1.919867 11.20721 
1 1 1   13    2   27 o   70.382   2.6296   50.320   3.6746   51.496   4.9435   48.869   5.4931   71.363   3.4637   69.402   3.9575 1.960846 5.259135 
1 1 1   13    2   29 o   71.239   2.7745   51.650   3.9323   52.007   5.3089   51.216   5.8531   71.575   3.7086   70.902   4.1276 0.6725540 5.548954 
1 1 1   13    2   31 o   49.325   6.8483   28.913   5.9041   27.526   11.173   29.450   6.9543   46.300   11.978   52.350   6.6421 -6.050159 13.69666 
1 1 1   13    2   33 o   52.500   3.6154   28.863   3.7899   26.725   5.2255   31.234   5.5049   50.421   5.1819   54.579   5.0430 -4.158199 7.230803 
1 1 1   13    2   35 o   43.551   5.2147   22.254   4.4276   19.662   6.0443   25.257   6.5041   40.284   7.7797   46.817   6.9462 -6.533138 10.42945 
1 1 1   13    2   37 o   24.770   5.7271   6.5658   3.5002   2.1122   4.3518   14.725   5.8904   17.138   7.2784   32.403   8.8443 -15.26540 11.45418 
1 1 1   13    3    0 o  135.198   2.1016  182.958   5.6796  182.958   5.6796  182.958   5.6796  135.198   2.1016  135.198   2.1016 0.000000 0.000000 
1 1 1   13    3    2 o  290.608   1.8061  845.121   10.497  841.166   14.827  849.096   14.863  289.927   2.5571  291.290   2.5512 -1.363831 3.612102 
1 1 1   13    3    4 o  158.394   1.4498  251.094   4.5914  246.224   6.5323  255.851   6.4550  156.874   2.0820  159.914   2.0183 -3.039963 2.899686 
1 1 1   13    3    6 o   21.065   4.7849   1.9477   2.5044   8.8819   4.5046  -1.1543   3.0129   29.145   7.6363   12.984   5.7678 16.16073 9.569803 
1 1 1   13    3    8 o  236.605   1.7761  562.535   8.2748  548.085   12.795  572.923   10.849  233.959   2.7345  239.251   2.2673 -5.291306 3.552193 
1 1 1   13    3   10 o  119.340   1.6383  141.154   3.7527  147.562   6.3247  137.673   4.6620  121.393   2.6050  117.288   1.9874 4.105072 3.276613 
1 1 1   13    3   12 o  129.725   1.8504  168.589   4.5824  168.296   7.7312  168.748   5.6895  129.611   2.9825  129.839   2.1910 -0.2286224 3.700740 
1 1 1   13    3   14 o   59.202   2.4733   37.016   2.7224   29.645   4.5320   41.178   3.4053   54.303   4.1729   64.101   2.6562 -9.798672 4.946552 
1 1 1   13    3   16 o  127.796   1.6310  164.475   4.1267  156.878   6.2144  170.467   5.5194  125.125   2.4833  130.467   2.1152 -5.342491 3.262040 
1 1 1   13    3   18 o  114.823   1.7761  132.018   4.0756  128.087   5.6329  136.337   5.9043  113.034   2.4917  116.613   2.5316 -3.579002 3.552105 
1 1 1   13    3   20 o  115.295   1.8672  133.063   4.2994  139.940   6.2899  127.033   5.8903  118.080   2.6634  112.510   2.6177 5.570297 3.734445 
1 1 1   13    3   22 o   43.347   3.2163   19.020   2.7429   18.851   3.5654   19.264   4.2934   43.165   4.1300   43.529   4.9317 -0.3635178 6.432627 
1 1 1   13    3   24 o   68.588   2.4302   47.213   3.3125   45.160   4.4042   49.886   5.0262   66.908   3.2912   70.267   3.5765 -3.358452 4.860413 
1 1 1   13    3   26 o   56.664   2.9745   32.957   3.3044   34.718   4.3401   30.530   5.0968   58.579   3.7045   54.749   4.6547 3.830036 5.948915 
1 1 1   13    3   28 o   46.161   3.7680   21.459   3.4447   18.725   4.5118   25.279   5.3337   42.715   5.2813   49.608   5.3758 -6.893032 7.536026 
1 1 1   13    3   30 o   67.581   2.8996   46.625   3.8914   46.434   5.2002   46.868   5.8664   67.507   3.8516   67.655   4.3355 -0.1476669 5.799282 
1 1 1   13    3   32 o   45.305   4.1081   21.717   3.7035   22.402   5.0479   20.918   5.4503   46.219   5.4608   44.391   6.1389 1.828232 8.216215 
1 1 1   13    3   34 o   32.115   6.6455   12.507   4.7616   8.1186   6.8225   16.674   6.6486   26.891   9.7833   37.338   8.9964 -10.44640 13.29094 
1 1 1   13    3   36 o   16.296   5.2844  -0.8036   3.7261  -0.7318   4.5715  -0.9457   6.4315   15.210   6.9087   17.382   7.9981 -2.172386 10.56880 
1 1 1   13    4    1 o  197.929   1.6478  393.000   6.4521  385.084   9.8263  398.999   8.5545  196.163   2.5046  199.696   2.1419 -3.532578 3.295577 
1 1 1   13    4    3 o   93.500   1.6575   87.437   3.0987   90.016   4.4393   84.987   4.3273   94.844   2.3403   92.156   2.3478 2.688110 3.315021 
1 1 1   13    4    5 o   48.562   2.9327   22.981   2.7125   25.784   4.7184   21.598   3.3151   50.696   4.6536   46.429   3.5701 4.266674 5.865303 
1 1 1   13    4    7 o  165.017   1.4483  272.576   4.7706  271.346   6.9598  273.666   6.5518  164.662   2.1133  165.372   1.9809 -0.7099457 2.896613 
1 1 1   13    4    9 o   29.167   4.1542   9.0864   2.3407   6.6954   3.5429   10.938   3.1181   25.333   6.8345   33.001   4.7242 -7.667809 8.308354 
1 1 1   13    4   11 f   72.221   1.8868   52.483   2.7121   47.673   3.8965   57.003   3.7772   68.990   2.8240   75.452   2.5030 -6.462349 3.773579 
1 1 1   13    4   13 o  116.144   1.4950  135.122   3.4432  134.595   5.2156  135.529   4.5841  115.934   2.2494  116.354   1.9699 -0.4205322 2.990030 
1 1 1   13    4   15 o   72.348   1.9045   52.798   2.7206   50.099   4.1335   54.861   3.6137   70.693   2.9236   74.004   2.4416 -3.311035 3.809014 
1 1 1   13    4   17 o  189.905   1.8211  361.619   6.9163  365.817   9.7950  357.445   9.7675  191.006   2.5640  188.803   2.5867 2.202652 3.642145 
1 1 1   13    4   19 o  179.798   1.7849  324.235   6.4169  326.155   8.9904  322.242   9.1618  180.347   2.4925  179.249   2.5556 1.097763 3.569849 
1 1 1   13    4   21 o   61.268   2.6081   36.278   3.0799   32.304   3.7962   43.933   5.2684   56.617   3.3525   65.919   3.9961 -9.302399 5.216146 
1 1 1   13    4   23 o  118.848   1.8740  142.736   4.4162  149.180   5.9537  134.853   6.5848  121.890   2.4422  115.805   2.8430 6.084671 3.747995 
1 1 1   13    4   25 o   98.923   2.3684   98.505   4.5278   97.520   5.6990  100.191   7.4562   98.380   2.8964   99.466   3.7481 -1.086365 4.736817 
1 1 1   13    4   27 o  102.307   2.1278  104.843   4.2631  101.980   5.4636  109.298   6.8159  100.619   2.7150  103.995   3.2770 -3.375946 4.255613 
1 1 1   13    4   29 o   32.931   5.0658   12.831   3.2997   16.607   4.2402   7.0346   5.2541   40.086   5.2889   25.776   8.6416 14.31013 10.13160 
1 1 1   13    4   31 o   57.379   4.9471   30.548   4.6913   26.914   5.2042   46.310   10.838   50.694   5.1329   64.063   8.4585 -13.36911 9.894101 
1 1 1   13    4   33 o   21.643   5.4655   3.6328   3.8192   9.2530   4.7611  -6.5106   6.3962   27.885   8.0742   15.401   7.3683 12.48384 10.93093 
1 1 1   13    4   35 o   16.469   5.5964  -4.7656   4.1407  -5.7316   4.6673  -1.1951   8.9731   12.658   6.1132   20.279   9.3759 -7.621437 11.19279 
1 1 1   13    5    0 o   68.309   2.8423   46.929   3.8686   46.929   3.8686   46.929   3.8686   68.309   2.8423   68.309   2.8423 0.000000 0.000000 
1 1 1   13    5    2 o  331.730   2.1376  1104.11   14.062  1084.31   21.217  1119.61   18.778  329.043   3.2240  334.417   2.8076 -5.374207 4.275124 
1 1 1   13    5    4 o  165.657   1.7680  275.235   5.5248  273.062   9.5413  276.332   6.7764  165.137   2.8889  166.178   2.0389 -1.040665 3.535949 
1 1 1   13    5    6 o   93.586   1.6399   87.978   3.0465   84.906   4.5518   90.471   4.1003   92.095   2.4712   95.077   2.1563 -2.982231 3.279746 
1 1 1   13    5    8 o  123.892   1.4707  153.518   3.6176  154.488   5.4635  152.760   4.8275  124.234   2.1989  123.550   1.9537 0.6847229 2.941411 
1 1 1   13    5   10 o  200.075   1.5263  400.851   6.1014  396.570   8.8029  404.810   8.4644  199.041   2.2113  201.108   2.1044 -2.066483 3.052634 
1 1 1   13    5   12 o  133.654   1.4475  178.604   3.8363  180.485   5.8323  177.169   5.0933  134.265   2.1719  133.043   1.9141 1.221451 2.895044 
1 1 1   13    5   14 o  134.810   1.7379  181.928   4.6835  189.746   6.7138  174.517   6.5367  137.631   2.4391  131.989   2.4762 5.642090 3.475755 
1 1 1   13    5   16 o   25.977   4.5630   6.7952   2.3238   8.9258   3.7764   5.4968   2.9480   29.057   6.6405   22.897   6.2600 6.159895 9.126015 
1 1 1   13    5   18 o   63.410   2.4879   40.410   3.1505   37.519   4.4136   43.414   4.4985   61.089   3.6125   65.732   3.4218 -4.642723 4.975823 
1 1 1   13    5   20 o   86.570   2.3154   74.712   3.9511   71.429   5.1206   79.543   6.2113   84.280   3.0379   88.859   3.4950 -4.578529 4.630763 
1 1 1   13    5   22 o   87.512   2.8026   74.278   4.5818   85.982   8.3374   69.215   5.4842   92.120   4.5253   82.903   3.3076 9.216438 5.605193 
1 1 1   13    5   24 o  127.328   2.1060  163.245   5.0344  162.922   6.1395  163.910   8.7960  127.309   2.4113  127.347   3.4536 -0.3832245E-01 4.212040 
1 1 1   13    5   26 o   82.922   2.2917   69.565   3.6524   70.016   4.5813   68.779   6.0505   83.399   2.7466   82.446   3.6694 0.9533157 4.583496 
1 1 1   13    5   28 o   26.288   6.2219   6.0661   3.2529   5.0675   3.6391   10.036   7.2557   22.148   7.1919   30.427   10.155 -8.279724 12.44377 
1 1 1   13    5   30 o   97.916   2.5958  100.267   4.6301  104.169   5.5750   91.591   8.3126  101.491   2.7465   94.341   4.4056 7.150215 5.191644 
1 1 1   13    5   32 o   19.988   5.8180   2.4631   3.5042   3.0489   4.0959   0.8634   6.7685   19.328   7.4599   20.648   8.9300 -1.320021 11.63591 
1 1 1   13    5   34 o   20.916   6.1138   2.2222   4.0365   0.1662   5.0136   6.0103   6.8054   17.368   7.5988   24.465   9.5798 -7.097374 12.22764 
1 1 1   13    5   36 o   15.267   5.0311  -1.0436   3.6538   0.3660   4.3576  -4.3813   6.7054   15.232   6.8453   15.302   7.3748 -0.7028389E-01 10.06216 
1 1 1   13    6    1 o  310.994   2.0460  971.125   12.649  942.771   18.802  994.568   17.097  306.810   3.0642  315.178   2.7122 -8.367950 4.092097 
1 1 1   13    6    3 o   96.865   1.9747   95.805   3.6206   88.010   6.0800  100.089   4.5068   93.730   3.2434  100.001   2.2534 -6.271240 3.949349 
1 1 1   13    6    5 o  108.964   1.5780  118.184   3.4187  124.619   5.1740  113.199   4.5545  111.578   2.3185  106.350   2.1413 5.227699 3.156056 
1 1 1   13    6    7 o  166.947   1.4646  278.609   4.8702  282.651   7.2448  275.276   6.5784  168.044   2.1556  165.850   1.9832 2.194992 2.929163 
1 1 1   13    6    9 f  159.168   1.6345  254.176   5.1609  258.193   6.9043  249.091   7.7694  160.608   2.1494  157.729   2.4629 2.879593 3.268926 
1 1 1   13    6   11 o  108.960   1.5099  119.502   3.2489  114.498   4.9488  123.292   4.3071  106.934   2.3140  110.986   1.9404 -4.052315 3.019863 
1 1 1   13    6   13 o  128.109   1.6877  163.562   4.2921  157.959   5.6905  170.955   6.5371  125.588   2.2656  130.630   2.5021 -5.042618 3.375420 
1 1 1   13    6   15 o   45.498   2.5249   20.217   2.2651   25.018   3.5669   16.972   2.9322   49.897   3.5743   41.098   3.5673 8.799046 5.049841 
1 1 1   13    6   17 o   77.271   2.1450   59.587   3.3022   52.849   4.4996   67.452   4.8613   72.558   3.1007   81.984   2.9648 -9.426857 4.289992 
1 1 1   13    6   19 o  102.263   1.9912  105.022   4.0722  103.307   5.7352  106.766   5.7831  101.419   2.8275  103.106   2.8044 -1.687180 3.982391 
1 1 1   13    6   21 o   37.147   4.1000   14.584   2.9056   16.304   3.8992   12.435   4.3573   40.060   4.8666   34.233   6.5997 5.827194 8.200004 
1 1 1   13    6   23 o   94.039   2.1172   88.317   3.9381   84.226   5.1491   94.083   6.1127   91.478   2.8144   96.601   3.1639 -5.122650 4.234498 
1 1 1   13    6   25 o   54.010   3.7299   29.560   3.2525   29.347   3.6463   30.387   7.1957   53.910   3.3818   54.110   6.6491 -0.2001152 7.459748 
1 1 1   13    6   27 o   60.953   3.1150   36.887   3.3667   35.825   3.9143   39.905   6.6003   59.552   3.2864   62.355   5.2926 -2.802513 6.229902 
1 1 1   13    6   29 o   33.007   5.1202   8.2130   3.1170   4.4470   3.5257   21.689   6.6694   20.947   7.0789   45.066   7.3996 -24.11890 10.24034 
1 1 1   13    6   31 o   50.718   4.1013   27.398   3.6800   27.663   4.3244   26.702   7.0069   51.831   4.1717   49.605   7.0626 2.225723 8.202621 
1 1 1   13    6   33 o   26.389   5.9740   8.2088   3.3440   8.4981   3.8525   7.3248   6.7346   27.149   7.0382   25.629   9.6550 1.519653 11.94801 
1 1 1   13    6   35 o   30.626   6.1626   11.577   2.9895   11.545   3.1426   11.878   9.6986   32.747   4.7983   28.506   11.353 4.241064 12.32516 
1 1 1   13    7    0 o  235.821   2.6567  556.682   12.526  556.682   12.526  556.682   12.526  235.821   2.6567  235.821   2.6567 0.000000 0.000000 
1 1 1   13    7    2 o  314.528   2.2224  991.023   13.979  983.254   19.678  998.940   19.863  313.284   3.1406  315.772   3.1452 -2.488281 4.444710 
1 1 1   13    7    4 o   85.037   1.7403   72.324   2.9538   73.525   4.3322   71.279   4.0380   85.694   2.5277   84.381   2.3928 1.313545 3.480605 
1 1 1   13    7    6 o  289.088   1.8163  836.537   10.495  844.975   15.153  828.758   14.549  290.483   2.6083  287.694   2.5285 2.788940 3.632665 
1 1 1   13    7    8 o  181.836   1.5851  330.321   5.7485  322.654   7.8039  339.417   8.4997  179.539   2.1733  184.133   2.3080 -4.593643 3.170231 
1 1 1   13    7   10 f   73.000   1.8228   52.305   2.6100   58.734   4.2072   48.283   3.3278   76.565   2.7475   69.436   2.3963 7.129677 3.645667 
1 1 1   13    7   12 o  106.005   1.4978  111.254   3.1214  119.176   4.9585  106.053   4.0174  109.085   2.2727  102.924   1.9516 6.160980 2.995686 
1 1 1   13    7   14 o  142.045   1.4621  201.374   4.0937  206.206   6.3872  198.006   5.3330  143.469   2.2260  140.622   1.8962 2.846817 2.924170 
1 1 1   13    7   16 o   65.561   2.0923   43.849   2.6852   39.016   4.1082   47.453   3.5480   62.327   3.2957   68.794   2.5787 -6.467487 4.184687 
1 1 1   13    7   18 o  197.313   2.9047  391.167   9.3160  395.259   20.407  390.090   10.471  197.473   5.1670  197.153   2.6555 0.3197021 5.809428 
1 1 1   13    7   20 o  102.946   2.8811  101.620   4.5186   98.733   4.9481  116.118   11.089   99.147   2.4953  106.745   5.1940 -7.598549 5.762287 
1 1 1   13    7   22 o   61.155   3.0751   37.650   3.3319   37.339   3.8898   38.507   6.4569   60.878   3.1948   61.432   5.2553 -0.5546188 6.150215 
1 1 1   13    7   24 o  124.514   2.6682  150.564   5.6603  145.027   6.4341  169.517   11.905  120.045   2.6799  128.984   4.6148 -8.938896 5.336456 
1 1 1   13    7   26 o   32.566   5.1685   11.337   2.9806   11.346   3.4473   11.312   5.9323   33.246   5.1845   31.885   8.9430 1.361353 10.33707 
1 1 1   13    7   28 o   60.879   3.3958   38.818   3.3769   39.395   3.8245   36.776   7.1939   62.414   3.0638   59.344   6.0612 3.069870 6.791565 
1 1 1   13    7   30 o   68.245   3.3819   51.330   3.9534   54.643   4.6386   42.533   7.5581   73.266   3.1656   63.224   5.9773 10.04209 6.763791 
1 1 1   13    7   32 o   17.653   5.4154   0.3718   2.5346  -0.2146   2.7367   3.9090   6.7215   12.857   5.6198   22.448   9.2586 -9.591150 10.83074 
1 1 1   13    7   34 o   22.545   5.4091   6.0822   2.5820   6.4967   2.7939   3.6576   6.7578   23.748   5.9010   21.341   9.0670 2.407290 10.81817 
1 1 1   13    7   36 o   29.205   5.5053   12.222   3.3736   13.739   3.8455   7.1543   7.0282   34.944   5.5024   23.465   9.5371 11.47876 11.01056 
1 1 1   13    8    1 f  169.673   1.5023  288.168   5.0974  283.631   7.2097  292.704   7.2079  168.336   2.1415  171.010   2.1075 -2.673676 3.004535 
1 1 1   13    8    3 o  287.587   1.9648  828.327   11.159  828.619   17.198  828.115   14.666  287.595   2.9899  287.579   2.5500 0.1589966E-01 3.929613 
1 1 1   13    8    5 o  177.423   1.6213  315.399   5.7298  318.232   7.7800  312.041   8.4703  178.304   2.1817  176.543   2.3989 1.760849 3.242621 
1 1 1   13    8    7 o  146.454   1.7795  214.291   5.0362  212.922   6.3410  216.630   8.2886  145.847   2.1739  147.062   2.8181 -1.215439 3.559093 
1 1 1   13    8    9 f  110.509   1.7212  122.937   3.7780  128.645   5.1276  116.159   5.5879  113.341   2.2620  107.677   2.5947 5.664658 3.442312 
1 1 1   13    8   11 f  157.451   1.9686  249.665   5.7567  251.739   6.9686  245.207   10.215  158.552   2.1976  156.350   3.2667 2.202377 3.937120 
1 1 1   13    8   13 o  158.866   1.6584  253.248   5.2385  249.501   7.8120  256.309   7.0615  157.778   2.4756  159.953   2.2074 -2.174896 3.316810 
1 1 1   13    8   15 o   65.071   2.5997   41.980   3.0170   43.887   5.8246   41.281   3.5270   65.989   4.4133   64.152   2.7489 1.836166 5.199418 
1 1 1   13    8   17 o   78.328   2.3419   59.685   3.5549   54.200   4.4258   69.657   5.9679   73.458   3.0125   83.199   3.5865 -9.741745 4.683806 
1 1 1   13    8   19 o  136.243   1.9293  185.950   5.0112  184.466   6.1998  188.746   8.5111  135.568   2.2866  136.918   3.1081 -1.350037 3.858602 
1 1 1   13    8   21 o   74.239   2.3869   54.493   3.1041   53.396   3.5895   57.745   6.1813   72.921   2.4612   75.558   4.0905 -2.636726 4.773836 
1 1 1   13    8   23 o   34.526   5.3842   11.334   2.3490   10.972   2.4709   14.736   7.5719   32.913   3.7537   36.139   10.093 -3.226238 10.76840 
1 1 1   13    8   25 o   63.109   4.3030   44.094   5.0338   29.259   7.7309   55.013   6.6324   52.757   7.3269   73.460   4.5143 -20.70289 8.605938 
1 1 1   13    8   27 o   95.765   3.1897   93.570   6.0150   94.777   9.3844   92.728   7.8363   96.110   4.8821   95.420   4.1062 0.6895142 6.379343 
1 1 1   13    8   29 o   23.657   5.1756   6.1608   2.0360   6.4316   2.1346   3.4322   6.7761   24.605   4.5056   22.708   9.3192 1.896805 10.35121 
1 1 1   13    8   31 o   23.236   4.8492   6.5486   2.1587   7.3248   2.2831   0.0069   6.6283   26.660   4.2819   19.811   8.7020 6.849215 9.698397 
1 1 1   13    8   33 o   19.864   5.0735   4.2434   2.2801   4.9683   2.4169  -1.6241   6.8757   21.145   5.6181   18.584   8.4498 2.560434 10.14705 
1 1 1   13    8   35 o   37.168   6.5002   13.853   3.1640   11.952   3.3179   32.936   10.512   32.357   5.1270   41.979   11.947 -9.622143 13.00046 
1 1 1   13    9    0 o   71.142   2.8623   50.899   4.0583   50.899   4.0583   50.899   4.0583   71.142   2.8623   71.142   2.8623 0.000000 0.000000 
1 1 1   13    9    2 o  132.072   1.6420  175.727   4.2992  164.947   6.4035  184.572   5.8009  128.350   2.4945  135.794   2.1359 -7.443878 3.284032 
1 1 1   13    9    4 o   48.884   2.7860   23.904   2.7197   22.363   3.7364   25.640   3.9664   47.213   3.9569   50.555   3.9229 -3.342491 5.571907 
1 1 1   13    9    6 o  110.294   1.6802  121.929   3.7019  124.800   5.1500  118.859   5.3250  111.643   2.3065  108.945   2.4439 2.698349 3.360403 
1 1 1   13    9    8 o   46.882   2.6525   22.626   2.4182   19.099   3.6983   25.259   3.1961   43.583   4.2428   50.181   3.1845 -6.598148 5.304961 
1 1 1   13    9   10 o   92.692   1.8567   86.671   3.4179   93.253   4.6890   79.208   4.9926   96.486   2.4299   88.899   2.8080 7.587440 3.713387 
1 1 1   13    9   12 o  234.999   1.7201  553.506   8.0840  558.706   11.436  548.313   11.429  236.104   2.4219  233.893   2.4432 2.210938 3.440114 
1 1 1   13    9   14 o   76.026   2.2734   60.070   2.9213   54.221   5.8902   61.978   3.3642   73.397   4.0125   78.654   2.1386 -5.256393 4.546866 
1 1 1   13    9   16 f   83.202   1.7895   69.014   2.9103   71.426   4.6725   67.486   3.7200   84.357   2.7695   82.048   2.2670 2.309563 3.579000 
1 1 1   13    9   18 o   83.791   2.1105   69.476   3.1911   67.982   3.7542   73.366   6.0581   82.302   2.2807   85.280   3.5519 -2.978027 4.221087 
1 1 1   13    9   20 f   94.637   2.9083   87.817   5.3401  101.756   8.9267   80.048   6.6640  100.216   4.4537   89.057   3.7414 11.15966 5.816687 
1 1 1   13    9   22 o   37.381   6.8862   15.746   5.2040   16.351   7.2158   15.090   7.5123   38.186   9.4801   36.575   9.9902 1.610729 13.77231 
1 1 1   13    9   24 o   94.573   3.0558   89.313   5.6738   99.192   9.1016   83.035   7.2562   98.667   4.6123   90.479   4.0099 8.187790 6.111654 
1 1 1   13    9   26 o   44.089   5.9515   21.954   4.9558   17.625   7.8236   24.856   6.4045   39.358   9.9325   48.820   6.5593 -9.462448 11.90292 
1 1 1   13    9   28 o   30.045   7.0241   10.039   4.8846   11.950   7.4169   8.5750   6.4911   32.086   10.252   28.004   9.6044 4.082350 14.04816 
1 1 1   13    9   30 o   98.583   4.6446  102.919   9.1058  113.174   13.805   95.022   12.115  102.742   6.7185   94.424   6.4150 8.318184 9.289266 
1 1 1   13    9   32 o   34.694   6.7178   14.372   5.0877   21.171   7.4450   8.4150   6.9689   42.134   9.0937   27.255   9.8905 14.87881 13.43565 
1 1 1   13    9   34 o   26.876   7.5360   9.2160   5.6082   6.6258   6.6969   15.297   10.261   23.415   9.3931   30.337   11.787 -6.921825 15.07200 
1 1 1   13   10    1 o  292.494   2.5985  857.850   15.195  843.704   21.137  872.981   21.860  290.008   3.6442  294.981   3.7053 -4.973206 5.197081 
1 1 1   13   10    3 o  122.893   1.9592  150.947   4.7708  148.618   6.3078  154.061   7.2928  121.803   2.5893  123.982   2.9411 -2.179092 3.918491 
1 1 1   13   10    5 o   59.756   2.5795   36.444   2.9859   33.278   4.7466   38.518   3.8410   57.540   4.1246   61.973   3.0989 -4.433281 5.159071 
1 1 1   13   10    7 o  145.845   1.7167  212.577   4.9180  215.715   7.7455  210.458   6.3660  146.722   2.6395  144.969   2.1956 1.753113 3.433361 
1 1 1   13   10    9 o  120.411   1.8208  145.132   4.2134  145.827   7.0145  144.740   5.2700  120.602   2.9081  120.219   2.1918 0.3829956 3.641618 
1 1 1   13   10   11 o  131.173   1.7872  175.487   4.4376  162.974   7.4735  182.301   5.5152  127.441   2.9322  134.906   2.0441 -7.464859 3.574328 
1 1 1   13   10   13 o  129.124   1.8807  165.904   4.3096  170.032   8.3493  164.405   5.0318  130.128   3.2081  128.121   1.9637 2.006165 3.761383 
1 1 1   13   10   15 o  142.178   2.8470  205.069   5.3473  202.008   15.052  205.511   5.7205  141.140   5.3324  143.215   1.9972 -2.075058 5.694099 
1 1 1   13   10   17 o  145.750   2.4181  211.142   6.8254  226.061   11.313  202.603   8.5587  149.611   3.7807  141.890   3.0160 7.720398 4.836300 
1 1 1   13   10   19 o   98.886   2.8126   99.488   5.4052   95.768   8.6508  101.871   6.9229   97.231   4.4486  100.540   3.4428 -3.309128 5.625193 
1 1 1   13   10   21 o  101.485   2.9628  104.475   5.9173  105.461   9.2458  103.791   7.7010  101.751   4.5433  101.220   3.8041 0.5318069 5.925629 
1 1 1   13   10   23 o   71.301   4.8568   48.659   5.8567   61.275   12.702   45.253   6.6002   76.032   8.3534   66.571   4.9572 9.460480 9.713548 
1 1 1   13   10   25 o   68.601   4.1055   49.626   5.4263   44.021   8.6299   53.290   6.9783   65.000   6.6384   72.202   4.8325 -7.202652 8.211068 
1 1 1   13   10   27 o   36.261   6.5979   13.847   4.9949   23.281   7.9953   7.8085   6.3967   45.310   9.1434   27.212   9.5147 18.09796 13.19586 
1 1 1   13   10   29 o   79.404   4.8832   69.376   6.9036   65.184   12.827   71.085   8.1913   76.226   8.4135   82.582   4.9595 -6.355858 9.766457 
1 1 1   13   10   31 o   46.789   6.9410   27.678   6.1875   27.738   7.9890   27.589   9.7817   47.997   8.6371   45.581   10.868 2.415852 13.88200 
1 1 1   13   10   33 o   67.871   5.1300   53.054   6.6414   51.551   8.2400   55.843   11.220   67.973   6.0612   67.769   8.2783 0.2035065 10.26009 
1 1 1   13   11    0 o  206.396   2.5625  426.616   10.574  426.616   10.574  426.616   10.574  206.396   2.5625  206.396   2.5625 0.000000 0.000000 
1 1 1   13   11    2 o   52.637   3.2290   27.316   3.2665   29.893   5.5400   25.943   4.0444   54.462   5.0861   50.813   3.9797 3.649391 6.458029 
1 1 1   13   11    4 o  306.999   2.4667  945.051   14.699  948.948   23.879  942.673   18.652  307.379   3.8843  306.619   3.0416 0.7597046 4.933413 
1 1 1   13   11    6 f  153.467   1.9878  232.796   5.6719  244.919   10.215  227.391   6.8200  156.253   3.2686  150.681   2.2630 5.571671 3.975564 
1 1 1   13   11    8 o   85.783   2.4054   71.722   3.6264   78.485   7.2429   69.459   4.1893   88.320   4.1004   83.246   2.5162 5.074341 4.810873 
1 1 1   13   11   10 o   97.216   2.4953   93.389   4.6844  101.046   7.8374   89.133   5.8429  100.208   3.9106   94.225   3.1005 5.982918 4.990583 
1 1 1   13   11   12 o  166.819   2.6973  277.246   6.4753  283.833   16.636  276.069   7.0297  167.636   4.9618  166.002   2.1173 1.634125 5.394682 
1 1 1   13   11   14 o  127.199   2.8839  158.747   4.4883  168.926   14.059  157.591   4.7362  128.979   5.4500  125.419   1.8881 3.559494 5.767817 
1 1 1   13   11   16 o  164.664   2.0662   0.0000   0.0000  ?   ?   271.960   6.8047  ?   ?   164.664   2.0662      ?      ? 
1 1 1   13   11   18 o   61.346   3.6777   38.468   4.3188   37.722   7.1980   38.887   5.3985   60.719   5.9272   61.973   4.3555 -1.254093 7.355431 
1 1 1   13   11   20 o   42.596   5.5572   21.250   4.3409   13.348   6.9320   26.348   5.5678   34.545   9.6601   50.648   5.4965 -16.10335 11.11435 
1 1 1   13   11   22 o   64.853   4.8514   41.786   5.4110   47.737   11.215   39.980   6.1776   67.123   8.3537   62.583   4.9355 4.540264 9.702741 
1 1 1   13   11   24 o   33.974   6.7688   12.720   4.6948   13.872   7.6191   12.015   5.9608   35.064   10.234   32.884   8.8622 2.179947 13.53767 
1 1 1   13   11   26 o   38.140   6.5178   17.250   4.9744   12.507   7.7024   20.645   6.5155   32.974   10.439   43.307   7.8077 -10.33250 13.03558 
1 1 1   13   11   28 o  102.074   3.3280  107.795   6.7336  112.265   10.309  104.469   8.8926  103.685   4.9714  100.463   4.4258 3.222313 6.656044 
1 1 1   13   11   30 o   59.875   5.3717   39.407   6.2188   35.510   7.7244   46.587   10.484   56.509   6.8347   63.242   8.2891 -6.733044 10.74346 
1 1 1   13   11   32 o   18.558   5.9363  -0.4057   4.7540  -1.7562   6.6171   1.0351   6.8345   17.593   8.1024   19.523   8.6781 -1.930006 11.87255 
1 1 1   13   11   34 o   19.336   5.9183   2.2841   4.5253   6.0636   5.9045  -3.0962   7.0448   21.984   8.8194   16.688   7.8946 5.295580 11.83666 
1 1 1   13   12    1 o   75.309   2.4827   57.359   3.6371   55.019   5.8039   58.871   4.6672   74.000   3.9216   76.618   3.0458 -2.618385 4.965434 
1 1 1   13   12    3 o   60.258   2.6466   36.355   3.1753   37.718   4.7549   35.257   4.2659   61.264   3.8807   59.252   3.5998 2.011822 5.293254 
1 1 1   13   12    5 o  164.583   1.7592  269.798   5.7320  283.086   8.8423  260.167   7.5279  168.033   2.6311  161.132   2.3360 6.901703 3.518433 
1 1 1   13   12    7 o  159.165   1.7858  254.791   5.6219  248.428   8.5559  259.626   7.4578  157.378   2.7183  160.952   2.3168 -3.574280 3.571616 
1 1 1   13   12    9 o  117.534   1.8707  138.960   4.2438  136.877   6.9575  140.194   5.3554  116.786   2.9788  118.282   2.2638 -1.495827 3.741387 
1 1 1   13   12   11 o   90.436   2.6506   85.708   3.7848   76.718   8.3545   88.030   4.2454   87.153   4.7930   93.719   2.2650 -6.565987 5.301207 
1 1 1   13   12   13 o   58.051   3.5948   36.873   2.7693   30.637   7.3959   37.890   2.9866   54.650   6.7666   61.453   2.4300 -6.802998 7.189692 
1 1 1   13   12   15 o   25.053   4.9367   7.3262   1.9650   2.1959   6.5553   7.8327   2.0598   22.254   9.1550   27.853   3.6976 -5.598783 9.873480 
1 1 1   13   12   17 o   30.389   6.1961   8.5141   3.9275   15.207   6.8796   5.2784   4.7836   37.225   9.2659   23.553   8.2287 13.67206 12.39224 
1 1 1   13   12   19 o   16.658   5.4545  -4.4110   4.2089  -3.5144   6.7124  -4.9919   5.4030   18.207   8.2970   15.110   7.0827 3.097075 10.90893 
1 1 1   13   12   21 o   71.345   3.6921   50.788   5.1033   57.260   8.5253   47.173   6.3709   74.639   5.7110   68.050   4.6810 6.589157 7.384258 
1 1 1   13   12   23 o   45.723   7.0477   23.094   5.4566   23.413   11.517   23.001   6.1961   44.438   12.460   47.008   6.5905 -2.570034 14.09535 
1 1 1   13   12   25 o   26.027   6.4833   6.3738   4.7565  -1.1810   7.6679   11.099   6.0643   20.744   9.2098   31.310   9.1275 -10.56549 12.96655 
1 1 1   13   12   27 o  100.945   3.8328  103.489   7.5934   87.440   9.6773  129.202   12.249   91.230   5.3038  110.660   5.5345 -19.42973 7.665544 
1 1 1   13   12   29 o   24.022   6.7434   5.0628   4.9872   1.8346   7.3041   7.8822   6.8260   21.539   9.2953   26.505   9.7718 -4.966404 13.48670 
1 1 1   13   12   31 o   18.785   6.1289  -2.4493   5.5423 -10.9707   9.7231   1.6522   6.7455   17.510   8.5381   20.061   8.7953 -2.550787 12.25788 
1 1 1   13   12   33 o   24.774   7.1915   9.1134   5.0588   6.9671   5.8209   15.738   10.227   22.087   8.7955   27.462   11.380 -5.374725 14.38301 
1 1 1   13   13    0 o  153.733   3.0198  237.051   9.2768  237.051   9.2768  237.051   9.2768  153.733   3.0198  153.733   3.0198 0.000000 0.000000 
1 1 1   13   13    2 o   67.733   2.4724   46.020   3.3411   47.298   4.9251   44.931   4.5477   68.593   3.5901   66.872   3.4003 1.720795 4.944727 
1 1 1   13   13    4 o  134.714   1.7945  181.553   4.8016  185.303   7.2614  178.640   6.4008  135.928   2.6711  133.499   2.3973 2.428650 3.589096 
1 1 1   13   13    6 o   77.922   2.2790   60.194   3.4750   64.638   5.6029   57.415   4.4301   80.201   3.4930   75.642   2.9283 4.558868 4.558062 
1 1 1   13   13    8 o   83.976   2.1925   71.613   3.5347   67.812   5.8050   73.852   4.4560   82.135   3.5338   85.817   2.5962 -3.682175 4.385006 
1 1 1   13   13   10 o   36.987   5.4767   13.134   3.7016   19.277   6.7862   10.533   4.4164   42.524   8.2746   31.450   7.1770 11.07339 10.95343 
1 1 1   13   13   12 o   76.528   2.4823   59.820   3.2604   57.457   6.5319   60.605   3.7627   75.352   4.3343   77.705   2.4212 -2.352356 4.964660 
1 1 1   13   13   14 o   51.726   3.7483   29.965   2.4812   23.789   6.8125   30.910   2.6642   47.963   7.1019   55.488   2.4007 -7.525307 7.496626 
1 1 1   13   13   16 o   53.705   4.1140   29.166   4.1759   30.672   7.2696   28.424   5.1016   54.531   6.6656   52.880   4.8238 1.650814 8.227925 
1 1 1   13   13   18 o   33.719   7.1103   12.632   5.3259   16.368   7.4434   8.7139   7.6239   38.132   9.7272   29.306   10.373 8.826101 14.22059 
1 1 1   13   13   20 o   85.143   3.2184   73.920   5.3435   73.122   8.5342   74.434   6.8531   84.595   5.0441   85.691   3.9987 -1.096024 6.436861 
1 1 1   13   13   22 o   50.351   5.2978   27.239   4.9849   26.041   8.1697   27.949   6.2919   48.723   8.6970   51.979   6.0523 -3.256454 10.59568 
1 1 1   13   13   24 o   87.905   4.8491   81.778   8.1925   81.354   13.535   82.024   10.292   87.045   7.7747   88.766   5.7973 -1.721092 9.698135 
1 1 1   13   13   26 o   48.349   5.7040   26.793   5.1854   24.148   8.1824   28.568   6.7032   45.157   9.3732   51.541   6.5028 -6.383469 11.40807 
1 1 1   13   13   28 o   34.071   6.7659   14.463   5.0401   9.3691   7.6426   18.383   6.7048   28.569   10.359   39.573   8.7069 -11.00391 13.53174 
1 1 1   13   13   30 o   22.624   6.7063   3.4484   5.3830  -3.1899   9.2687   6.8272   6.6125   20.358   9.4569   24.889   9.5113 -4.531202 13.41262 
1 1 1   13   13   32 o   25.712   7.0354   5.1862   5.2462  -2.1690   6.1577   24.660   10.020   15.839   7.4551   35.585   11.933 -19.74594 14.07075 
1 1 1   13   14    1 o   80.587   2.2124   65.068   3.5613   69.752   5.1572   60.798   4.9239   83.357   3.0934   77.816   3.1638 5.540817 4.424824 
1 1 1   13   14    3 o  108.491   1.9561  117.052   4.2109  125.904   6.4541  110.491   5.5564  112.017   2.8809  104.965   2.6468 7.052475 3.912168 
1 1 1   13   14    5 o   93.334   2.1315   86.479   3.9047   92.392   6.2319   82.658   5.0101   95.901   3.2491   90.766   2.7599 5.135025 4.263069 
1 1 1   13   14    7 o   38.910   5.0260   16.531   3.3184   14.299   6.4325   17.340   3.8737   36.403   8.8979   41.418   4.6764 -5.014706 10.05192 
1 1 1   13   14    9 o  100.928   2.5508  107.131   4.4715   93.416   8.5704  112.261   5.2415   96.093   4.4594  105.763   2.4779 -9.669815 5.101655 
1 1 1   13   14   11 o   54.160   3.0658   29.168   3.0544   31.151   5.6208   28.336   3.6385   55.309   5.0812   53.011   3.4318 2.298191 6.131563 
1 1 1   13   14   13 o   50.747   3.5153   21.707   2.8714   34.346   6.9865   19.138   3.1497   57.930   6.0301   43.564   3.6150 14.36595 7.030673 
1 1 1   13   14   15 o  108.475   2.2904  115.030   3.5990  123.940   9.2817  113.453   3.9044  110.574   4.1970  106.375   1.8352 4.198502 4.580739 
1 1 1   13   14   17 o   93.698   3.5080   90.101   6.5469   96.779   9.1151   82.986   9.4093   97.412   4.6787   89.985   5.2283 7.426865 7.016012 
1 1 1   13   14   19 o   30.708   6.4959   8.3782   5.2084  -1.2692   7.2426   18.711   7.4954   20.424   9.0238   40.992   9.3466 -20.56818 12.99187 
1 1 1   13   14   21 o   41.510   6.8463   19.202   5.5996   23.427   8.2712   15.627   7.6083   45.873   9.3396   37.146   10.013 8.726742 13.69252 
1 1 1   13   14   23 o   95.529   3.3486   95.520   6.2001   85.485   9.7492  102.335   8.0342   90.875   5.3641  100.182   4.0098 -9.306870 6.697127 
1 1 1   13   14   25 o   33.324   7.8346   13.426   5.5802   13.257   11.910   13.473   6.3164   32.990   12.723   33.659   9.1460 -0.6688309 15.66922 
1 1 1   13   14   27 o   39.259   7.6811   19.040   5.8464   19.707   11.141   18.786   6.8682   38.465   12.583   40.053   8.8122 -1.587727 15.36215 
1 1 1   13   14   29 o   19.475   6.1372  -0.3843   4.8516  -0.0212   7.0204  -0.7163   6.7123   19.890   8.8238   19.060   8.5324 0.8305721 12.27442 
1 1 1   13   14   31 o   25.146   6.6896   8.6045   4.7451   4.7258   6.4072   13.316   7.0614   20.984   8.8679   29.307   10.018 -8.322887 13.37918 
1 1 1   13   15    0 o   57.098   4.1783   33.264   4.7204   33.264   4.7204   33.264   4.7204   57.098   4.1783   57.098   4.1783 0.000000 0.000000 
1 1 1   13   15    2 o  115.724   1.9220  134.591   4.4385  131.824   6.4595  137.065   6.1090  114.580   2.8188  116.869   2.6136 -2.289116 3.844035 
1 1 1   13   15    4 o  100.305   2.3917  101.957   4.5090   99.127   7.7976  103.379   5.5268   99.142   3.9326  101.469   2.7234 -2.327141 4.783492 
1 1 1   13   15    6 o  106.199   2.3810  112.233   4.6381  116.926   8.5347  110.266   5.5252  107.613   3.9654  104.784   2.6365 2.829315 4.761903 
1 1 1   13   15    8 o   84.546   2.3539   72.916   3.8278   68.700   6.2478   75.449   4.8431   82.470   3.7880   86.623   2.7955 -4.153412 4.707820 
1 1 1   13   15   10 o   15.884   5.2177  -4.1692   3.8790  -8.2079   6.7648  -2.1907   4.7348   16.027   7.6464   15.742   7.1015 0.2856951 10.43545 
1 1 1   13   15   12 f   36.330   4.6710   12.626   3.0510   17.002   5.8258   10.973   3.5813   39.867   7.5801   32.794   5.4604 7.073322 9.342049 
1 1 1   13   15   14 o   30.925   5.3766   12.040   2.9413   5.2853   7.0406   13.469   3.2374   25.460   9.7901   36.389   4.4483 -10.92855 10.75329 
1 1 1   13   15   16 o   17.143   8.0406  -6.3467   6.9994  -6.3467   6.9994  ?   ?    17.143   8.0406  ?   ?       ?      ? 
1 1 1   13   15   18 o   25.967   6.6747   6.4513   4.3470   5.2507   7.6495   7.0240   5.2830   25.916   10.155   26.018   8.6652 -0.1024628 13.34945 
1 1 1   13   15   20 o   45.935   6.7471   22.852   5.2886   24.273   10.833   22.407   6.0598   45.473   11.809   46.396   6.5305 -0.9221916 13.49423 
1 1 1   13   15   22 o   69.462   4.1956   52.656   5.5063   40.937   8.6956   60.500   7.1144   62.145   6.9962   76.778   4.6331 -14.63318 8.391220 
1 1 1   13   15   24 o   19.595   6.0827  -0.1625   4.6826  -3.8944   7.4243   2.3028   6.0342   18.420   8.5210   20.770   8.6827 -2.349968 12.16536 
1 1 1   13   15   26 o   21.802   6.6958   0.9716   5.5690 -10.6013   11.172   4.7984   6.4241   20.147   9.6629   23.457   9.2718 -3.309414 13.39166 
1 1 1   13   15   28 o   68.914   4.1094   51.033   5.6270   47.704   8.2431   53.938   7.7001   66.491   6.1986   71.337   5.3970 -4.846100 8.218888 
1 1 1   13   15   30 o   14.492   4.9687  -6.8030   4.4675  -4.6257   6.0847  -9.3496   6.5805   15.082   7.2090   13.901   6.8398 1.181434 9.937437 
1 1 1   13   16    1 o  112.475   2.9811  129.287   5.7127  130.445   6.5651  125.676   11.593  113.886   2.8823  111.065   5.2192 2.821190 5.962162 
1 1 1   13   16    3 o  162.144   2.0958  264.840   6.7086  266.449   8.8233  262.635   10.328  162.810   2.7097  161.477   3.1981 1.333054 4.191654 
1 1 1   13   16    5 o   68.824   3.6005   47.898   4.5778   47.370   5.4955   49.095   8.2743   68.441   4.0148   69.207   5.9779 -0.7663879 7.200959 
1 1 1   13   16    7 o   88.629   2.5149   79.262   4.4541   76.087   6.3313   82.373   6.2674   86.852   3.6449   90.406   3.4662 -3.554016 5.029895 
1 1 1   13   16    9 o   37.506   5.6203   13.449   3.8499   20.721   7.1316   10.458   4.5736   43.845   8.4337   31.168   7.4312 12.67645 11.24056 
1 1 1   13   16   11 o   34.924   5.8737   12.991   4.0311   16.426   6.2375   10.527   5.2825   38.804   8.2811   31.044   8.3321 7.759752 11.74737 
1 1 1   13   16   13 o   49.480   4.8662   28.888   3.8542   19.951   7.2843   32.363   4.5421   42.488   8.8626   56.473   4.0215 -13.98549 9.732305 
1 1 1   13   16   15 o   75.291   3.0608   60.071   3.2511   54.071   8.2500   61.174   3.5373   72.539   5.6866   78.043   2.2663 -5.504128 6.121559 
1 1 1   13   16   17 o  102.561   3.0106  106.448   5.8960  109.179   9.9930  104.990   7.3025  103.302   4.8368  101.820   3.5860 1.481995 6.021122 
1 1 1   13   16   19 f   48.798   6.9497   29.206   5.4492   21.693   11.653   31.309   6.1647   42.513   12.723   55.082   5.5959 -12.56977 13.89934 
1 1 1   13   16   21 o   26.841   6.9577   7.1056   4.7077   7.2693   8.1947   7.0250   5.7515   27.721   10.590   25.961   9.0274 1.760115 13.91535 
1 1 1   13   16   23 o   20.752   6.2745   1.4575   4.6885  -2.2859   7.7721   3.5991   5.8785   19.721   8.9713   21.783   8.7746 -2.061686 12.54905 
1 1 1   13   16   25 o   43.175   6.4075   21.639   5.2194   23.782   8.5655   20.373   6.5827   44.225   9.9284   42.124   8.1025 2.100479 12.81498 
1 1 1   13   16   27 o   30.729   7.0563   11.706   5.0266   9.7962   7.3215   13.408   6.9134   28.606   10.162   32.853   9.7931 -4.246632 14.11250 
1 1 1   13   16   29 o   43.419   5.9562   24.366   5.0257   33.354   7.3177   16.342   6.9142   53.037   6.8987   33.801   9.7116 19.23640 11.91246 
1 1 1   13   17    0 o   65.307   3.8554   43.296   4.9992   43.296   4.9992   43.296   4.9992   65.307   3.8554   65.307   3.8554 0.000000 0.000000 
1 1 1   13   17    2 o   42.042   4.6950   19.189   3.6868   23.670   4.9988   13.845   5.4595   48.235   5.1817   35.849   7.8307 12.38589 9.389923 
1 1 1   13   17    4 o  105.406   2.3578  112.151   4.9534  115.140   6.7852  108.741   7.2479  106.949   3.1722  103.863   3.4891 3.086273 4.715600 
1 1 1   13   17    6 o   56.355   3.2911   33.076   3.5940   28.117   5.5583   36.639   4.7115   52.506   5.2929   60.204   3.9129 -7.697716 6.582270 
1 1 1   13   17    8 o   55.605   3.7734   29.789   3.7660   35.926   7.4077   27.650   4.3733   58.998   6.2779   52.211   4.1881 6.786327 7.546714 
1 1 1   13   17   10 o   65.702   3.6139   45.910   4.4772   38.264   7.3186   50.483   5.6598   60.867   6.0120   70.538   4.0119 -9.671204 7.227714 
1 1 1   13   17   12 f   58.113   3.8122   36.268   3.8030   31.299   7.3645   38.075   4.4410   54.872   6.7106   61.353   3.6192 -6.480774 7.624343 
1 1 1   13   17   14 o   32.879   5.4282   13.867   3.2631   5.9241   6.9618   16.103   3.6939   26.010   9.8118   39.747   4.6468 -13.73703 10.85650 
1 1 1   13   17   16 o   56.659   3.6835   30.416   2.1158   36.007   8.3131   30.028   2.1878   58.623   7.0903   54.694   2.0000 3.928677 7.366958 
1 1 1   13   17   18 o   94.283   4.0911   91.994   6.4883   92.675   13.464   91.788   7.4050   93.571   7.1943   94.994   3.8976 -1.423271 8.182220 
1 1 1   13   17   20 o   50.926   5.0890   25.470   4.9471   36.457   8.7358   20.283   6.0023   58.194   7.5057   43.658   6.8742 14.53672 10.17796 
1 1 1   13   17   22 o   24.267   6.3267   4.6656   4.8294  -4.9075   7.7362   10.778   6.1818   18.338   8.5652   30.196   9.3137 -11.85797 12.65336 
1 1 1   13   17   24 o   28.104   7.0187   9.3720   4.9006   8.7188   7.6523   9.8262   6.3807   27.606   10.313   28.602   9.5230 -0.9961185 14.03734 
1 1 1   13   17   26 o   39.425   6.6183   19.141   5.1252   20.137   7.6736   18.338   6.8864   40.118   9.6642   38.732   9.0450 1.385826 13.23666 
1 1 1   13   17   28 o   19.597   6.3846  -0.9443   5.3646   6.2001   9.3814  -4.4155   6.5393   23.476   10.332   15.718   7.5035 7.757640 12.76915 
1 1 1   13   18    1 o   59.923   3.0259   36.409   3.6228   38.761   5.2068   34.203   5.0438   61.810   4.2119   58.036   4.3454 3.774265 6.051721 
1 1 1   13   18    3 o   32.146   5.8592   11.359   3.7590   11.603   4.9020   11.011   5.8567   32.652   7.6352   31.640   8.8896 1.011976 11.71842 
1 1 1   13   18    5 o   83.927   2.8021   71.504   4.6946   72.935   6.4850   69.928   6.8048   84.851   3.8214   83.003   4.0991 1.848335 5.604122 
1 1 1   13   18    7 o   43.979   4.7407   20.208   4.1428   19.370   6.1349   20.910   5.6170   43.025   7.1295   44.934   6.2503 -1.909042 9.481376 
1 1 1   13   18    9 o   49.069   3.9769   25.457   3.6358   22.622   6.2110   26.935   4.4844   46.666   6.6547   51.473   4.3561 -4.806736 7.953717 
1 1 1   13   18   11 o   27.634   6.1487   6.3533   3.5022   13.018   6.9418   4.0779   4.0562   34.182   9.7021   21.086   7.5561 13.09601 12.29736 
1 1 1   13   18   13 o   67.600   3.5760   50.574   4.0645   39.630   7.8782   54.543   4.7447   61.724   6.3818   73.476   3.2287 -11.75217 7.152061 
1 1 1   13   18   15 o   33.998   5.5742   14.469   2.8450   8.4794   7.7392   15.405   3.0592   29.039   10.434   38.957   3.9264 -9.918423 11.14838 
1 1 1   13   18   17 o   58.511   5.2354   39.846   5.3244   27.808   8.8136   46.765   6.6813   49.639   9.2228   67.384   4.9577 -17.74514 10.47083 
1 1 1   13   18   19 o   74.388   3.8841   58.815   5.5502   54.578   9.0036   61.412   7.0488   71.674   6.2810   77.102   4.5711 -5.428123 7.768267 
1 1 1   13   18   21 o   49.684   7.6285   31.507   6.4257   26.549   13.415   32.983   7.3200   43.910   13.756   55.458   6.5997 -11.54785 15.25706 
1 1 1   13   18   23 o   35.194   6.5513   16.049   4.8552   11.133   7.4095   19.748   6.4272   29.573   10.250   40.815   8.1622 -11.24159 13.10266 
1 1 1   13   18   25 o   23.060   6.5166   4.4304   5.0239  -2.0187   7.6257   9.3761   6.6779   18.908   8.7039   27.213   9.7008 -8.304539 13.03318 
1 1 1   13   18   27 o   18.074   6.0265  -1.9441   5.3827   1.3161   8.9128  -3.8158   6.7534   20.153   9.3277   15.996   7.6335 4.157024 12.05307 
1 1 1   13   19    0 o   27.575   11.002   10.913   5.8478   10.913   5.8478   10.913   5.8478   27.575   11.002   27.575   11.002 0.000000 0.000000 
1 1 1   13   19    2 o   44.241   5.3789   21.128   4.4479   10.871   6.0099   33.550   6.6139   31.406   9.0643   57.077   5.7939 -25.67123 10.75777 
1 1 1   13   19    4 o   18.378   8.1012  -1.0488   5.7913  -1.0488   5.7913  ?   ?    18.378   8.1012  ?   ?       ?      ? 
1 1 1   13   19    6 o   84.328   2.8573   72.966   4.5851   69.174   7.6716   75.073   5.7190   82.414   4.6543   86.242   3.3157 -3.828163 5.714583 
1 1 1   13   19    8 o   44.819   4.3127   20.677   3.7327   21.054   6.1490   20.458   4.6972   44.955   6.8390   44.682   5.2562 0.2732582 8.625499 
1 1 1   13   19   10 o   76.079   2.9478   58.430   4.3000   60.444   7.2379   57.331   5.3457   76.909   4.7055   75.250   3.5520 1.659439 5.895615 
1 1 1   13   19   12 o   80.417   3.0691   63.154   4.4008   71.817   8.6491   60.127   5.1120   83.693   5.1672   77.142   3.3134 6.551224 6.138251 
1 1 1   13   19   14 o   62.988   3.7127   39.231   4.0256   44.376   8.3236   37.660   4.5993   65.105   6.3924   60.871   3.7779 4.234032 7.425321 
1 1 1   13   19   16 o   26.856   5.0264   9.7902   2.5224  -1.1416   7.6695   11.116   2.6709   20.715   9.2021   32.996   4.0473 -12.28108 10.05286 
1 1 1   13   19   18 o   25.054   6.4049   1.5492   4.7972   15.075   8.0051  -6.0301   5.9924   34.877   10.567   15.231   7.2410 19.64625 12.80973 
1 1 1   13   19   20 o   26.090   7.9211   1.9908   7.6548   8.6019   11.251  -3.7063   10.445   29.916   12.103   22.265   10.223 7.651598 15.84229 
1 1 1   13   19   22 o   21.974   6.5352   3.3304   4.9398   0.8706   7.6672   5.0760   6.4590   20.880   9.2473   23.069   9.2370 -2.189356 13.07038 
1 1 1   13   19   24 o   18.808   5.9956  -0.1493   4.7889   1.4432   6.9610  -1.5803   6.5987   19.933   8.8216   17.684   8.1220 2.248428 11.99116 
1 1 1   13   19   26 o   24.966   7.6496   11.539   7.0822   12.168   9.2743   10.659   10.969   25.608   10.738   24.325   10.898 1.282909 15.29920 
1 1 1   13   20    1 o   21.176   5.7588   2.5883   3.6321   6.2659   5.3164  -0.6306   4.9737   25.057   8.6824   17.295   7.5678 7.762232 11.51765 
1 1 1   13   20    3 o   16.994   5.3377  -2.1514   3.7019   0.9410   5.5145  -4.6882   4.9947   19.496   8.2323   14.493   6.7965 5.003029 10.67539 
1 1 1   13   20    5 o   23.291   5.6230   2.8510   3.7931   10.828   5.6668  -3.6241   5.1056   31.240   8.7335   15.342   7.0851 15.89857 11.24606 
1 1 1   13   20    7 o  102.124   2.5013  105.358   5.0161  106.496   7.8965  104.588   6.4948  102.473   3.8530  101.774   3.1908 0.6985245 5.002634 
1 1 1   13   20    9 f   16.400   5.1679  -2.3131   3.6497  -8.7929   6.1679   1.1783   4.5275   14.624   7.0539   18.176   7.5546 -3.552738 10.33585 
1 1 1   13   20   11 o   73.225   3.3430   53.853   4.5035   57.879   8.2865   52.165   5.3650   74.790   5.5399   71.659   3.7434 3.130989 6.686047 
1 1 1   13   20   13 o   35.726   6.0495   15.445   4.7313   5.8916   7.4668   21.854   6.1158   25.953   10.061   45.500   6.7207 -19.54684 12.09903 
1 1 1   13   20   15 o   98.430   2.7789  100.079   4.1750   98.003   9.8080  100.539   4.6138   97.020   5.0546   99.841   2.3106 -2.821007 5.557728 
1 1 1   13   20   17 o   42.347   6.2133   28.153   2.4251   10.776   11.079   29.027   2.4853   31.066   12.209   53.628   2.3172 -22.56257 12.42664 
1 1 1   13   20   19 o   26.914   7.6659   6.8200   6.4606   9.4280   8.0816   2.2021   10.754   28.735   10.625   25.094   11.053 3.641449 15.33177 
1 1 1   13   20   21 o   35.104   7.4932   15.519   5.6572   15.430   7.4136   15.643   8.7532   35.289   10.030   34.919   11.136 0.3696785 14.98640 
1 1 1   13   20   23 o   29.185   7.0272   11.634   4.9172   11.327   7.2307   11.898   6.7066   28.743   10.110   29.626   9.7632 -0.8825569 14.05436 
1 1 1   13   20   25 o   17.833   6.0906  -5.0272   6.7930   1.4989   9.0005 -13.6651   10.355   19.663   9.2033   16.003   7.9800 3.659742 12.18119 
1 1 1   13   21    0 o  133.337   3.2219  178.975   8.5808  178.975   8.5808  178.975   8.5808  133.337   3.2219  133.337   3.2219 0.000000 0.000000 
1 1 1   13   21    2 o   26.705   6.2619   7.4266   3.9170   8.5761   5.6220   6.3422   5.4605   28.194   8.9175   25.217   8.7934 2.976856 12.52382 
1 1 1   13   21    4 o   30.588   6.1040   9.9442   4.0227   14.338   6.0317   6.4245   5.3987   35.927   8.5138   25.249   8.7494 10.67806 12.20803 
1 1 1   13   21    6 o   35.149   5.8238   13.037   4.0772   19.706   6.3994   8.4802   5.2898   42.443   7.8330   27.856   8.6203 14.58733 11.64757 
1 1 1   13   21    8 o   44.090   4.8060   19.571   4.0083   28.341   6.5505   14.322   5.0679   52.011   6.2972   36.168   7.2618 15.84287 9.611900 
1 1 1   13   21   10 o   42.484   5.1517   18.520   4.0537   22.670   7.1777   16.577   4.9121   45.185   8.2488   39.782   6.1737 5.402122 10.30331 
1 1 1   13   21   12 o   36.541   5.9290   15.291   3.9476   14.360   7.5529   15.640   4.6303   34.605   10.218   38.477   6.0171 -3.871998 11.85803 
1 1 1   13   21   14 o   44.022   6.8993   25.577   4.5348   18.725   11.765   26.773   4.9145   37.359   12.919   50.685   4.8482 -13.32572 13.79855 
1 1 1   13   21   16 o  104.021   2.1043   0.0000   0.0000  ?   ?   108.962   4.3778  ?   ?   104.021   2.1043      ?      ? 
1 1 1   13   21   18 o   21.208   6.1496   3.1950   2.0909   4.9561   10.343   3.1199   2.1349   25.333   10.999   17.083   5.5047 8.250059 12.29916 
1 1 1   13   21   20 o   17.135   5.6841  -4.5114   4.9408  -5.5581   7.4164  -3.6761   6.6250   17.208   8.1235   17.062   7.9526 0.1460247 11.36813 
1 1 1   13   21   22 o   31.555   7.0841   13.997   5.0476   15.245   7.0905   12.715   7.1871   33.082   9.9292   30.027   10.107 3.055761 14.16826 
1 1 1   13   21   24 f   20.815   6.9312  -0.2712   7.5053   2.2035   9.6356  -4.0888   11.967   21.331   9.8044   20.299   9.8000 1.032015 13.86246 
1 1 1   13   22    1 o   61.155   3.6463   38.712   4.4261   44.556   6.3159   33.073   6.2044   65.832   4.7970   56.479   5.4927 9.353199 7.292531 
1 1 1   13   22    3 o   19.708   5.5677  -0.3974   3.9804  -8.2428   5.7963   6.6043   5.4758   14.109   6.8136   25.307   8.8075 -11.19837 11.13544 
1 1 1   13   22    5 f   18.500   5.5096  -2.7044   3.9320   5.4030   5.9433  -9.0152   5.2436   24.210   9.0799   12.791   6.2432 11.41831 11.01916 
1 1 1   13   22    7 o   38.686   5.4998   17.015   4.1117   13.361   6.2238   19.846   5.4773   34.028   9.0038   43.344   6.3184 -9.315861 10.99955 
1 1 1   13   22    9 o   58.020   6.4585   42.309   4.9331   32.948   12.266   44.115   5.3881   50.552   12.244   65.489   4.1137 -14.93771 12.91696 
1 1 1   13   22   11 o   30.830   6.7345   12.590   5.0770  -0.0405   11.069   15.955   5.7134   24.300   10.916   37.360   7.8908 -13.06062 13.46905 
1 1 1   13   22   13 o   51.468   4.7906   28.784   4.6140   27.173   7.9108   29.614   5.6802   49.701   7.9583   53.236   5.3350 -3.534504 9.581101 
1 1 1   13   22   15 o   85.555   3.2810   82.875   4.8418   62.988   8.8940   91.252   5.7721   76.556   5.8089   94.555   3.0522 -17.99972 6.561939 
1 1 1   13   22   17 o   26.810   7.1517   1.8905   4.2956   19.391   10.867  -1.3508   4.6765   37.881   12.428   15.739   7.0811 22.14258 14.30345 
1 1 1   13   22   19 o   20.772   5.4173   4.3027   2.1220   4.1294   7.1915   4.3193   2.2209   22.011   9.3527   19.532   5.4697 2.478905 10.83468 
1 1 1   13   22   21 o   29.091   6.9941   15.182   6.3047   21.185   7.4364  -0.1632   11.889   37.407   9.8163   20.776   9.9654 16.63087 13.98817 
1 1 1   13   23    0 o   15.664   10.209   0.9297   7.5114   0.9297   7.5114   0.9297   7.5114   15.664   10.209   15.664   10.209 0.000000 0.000000 
1 1 1   13   23    2 o   20.122   6.3692  -1.4524   5.3740  -4.8492   7.9141   1.4540   7.3206   18.635   8.6880   21.610   9.3157 -2.975615 12.73830 
1 1 1   13   23    4 o   31.249   8.5032   10.310   6.1875   13.032   15.212   9.7698   6.7731   33.554   13.891   28.944   9.8115 4.609838 17.00630 
1 1 1   13   23    6 o   22.866   6.6247   3.0750   5.1839  -3.6102   8.4991   7.0355   6.5417   19.919   9.1769   25.814   9.5568 -5.895237 13.24943 
1 1 1   13   23    8 o   49.978   4.5863   25.947   4.4445   29.990   7.4263   23.691   5.5478   52.620   7.0565   47.335   5.8601 5.284443 9.172524 
1 1 1   13   23   10 o   21.067   5.8211   2.9633   3.9779  -5.1186   7.1754   6.5495   4.7797   17.569   8.2222   24.565   8.2422 -6.995977 11.64210 
1 1 1   13   23   12 o   34.491   6.2206   13.073   4.0122   18.686   7.4926   10.817   4.7507   38.656   9.6990   30.327   7.7918 8.329540 12.44117 
1 1 1   13   23   14 o   58.474   4.3784   39.805   4.4908   29.429   7.8946   44.769   5.4604   51.198   7.7098   65.750   4.1524 -14.55159 8.756889 
1 1 1   13   23   16 o   16.551   5.6862  -4.4844   3.7776  -1.5542   9.9274  -4.9805   4.0848   21.095   9.7945   12.007   5.7790 9.088051 11.37234 
1 1 1   13   23   18 o   28.028   5.2047   11.041   3.6954   0.2493   6.9205   15.345   4.3707   19.000   8.5776   37.057   5.8973 -18.05683 10.40932 
1 1 1   13   23   20 o   21.286   6.4244   4.9126   4.9799   8.0770   6.9542   1.5820   7.1345   23.608   9.5297   18.964   8.6184 4.644358 12.84878 
1 1 1   13   24    1 o   21.361   6.4387   0.2216   5.0974  -4.7371   7.1026   5.4884   7.3200   17.680   8.2380   25.043   9.8976 -7.363085 12.87740 
1 1 1   13   24    3 f   25.433   6.9299   6.1083   4.9927   5.1204   7.2206   7.0134   6.9112   24.628   9.7997   26.238   9.8011 -1.609818 13.85987 
1 1 1   13   24    5 o   23.228   6.5126   4.5663   4.4571   2.5632   7.5770   5.6261   5.5115   22.730   9.6263   23.727   8.7745 -0.9975033 13.02528 
1 1 1   13   24    7 o   24.839   6.9380   4.0349   4.5509   11.745   9.1790   1.5219   5.2403   30.766   11.333   18.911   8.0072 11.85456 13.87603 
1 1 1   13   24    9 o   55.680   5.8433   33.737   4.8849   41.274   11.521   32.085   5.3937   56.374   10.608   54.986   4.9046 1.388161 11.68664 
1 1 1   13   24   11 o   37.271   5.6056   16.114   5.0782   0.3167   7.2159   31.616   7.1480   20.538   9.0495   54.004   6.6181 -33.46535 11.21123 
1 1 1   13   24   13 o   40.637   5.5338   21.708   3.6660   15.806   7.3963   23.630   4.2210   34.051   10.125   47.223   4.4692 -13.17250 11.06763 
1 1 1   13   24   15 o   23.940   6.4331   6.7358   3.6768   3.5491   10.183   7.2135   3.9428   23.482   10.511   24.398   7.4206 -0.9165058 12.86625 
1 1 1   13   24   17 o   27.222   5.3403   10.836   2.8993   7.8089   7.0641   11.450   3.1795   22.693   9.4344   31.751   5.0069 -9.058058 10.68069 
1 1 1   13   25    0 o   11.392   8.0980  -6.6200   7.2354  -6.6200   7.2354  -6.6200   7.2354   11.392   8.0980   11.392   8.0980 0.000000 0.000000 
1 1 1   13   25    2 o   31.028   6.7268   11.568   5.3202   2.9560   7.6190   19.763   7.4321   22.304   9.5562   39.752   9.4700 -17.44849 13.45366 
1 1 1   13   25    4 o   17.780   5.8594  -6.1902   5.1888   0.7946   7.7374 -11.8985   6.9948   21.221   9.3578   14.340   7.0544 6.881124 11.71889 
1 1 1   13   25    6 o   24.980   6.7983   3.6591   5.2668   12.363   8.0709  -2.7962   6.9508   31.661   10.710   18.300   8.3758 13.36123 13.59653 
1 1 1   13   25    8 o   16.703   5.6928  -8.8872   5.7155 -19.6792   10.172  -3.9085   6.9092   16.114   8.0176   17.293   8.0840 -1.179724 11.38560 
1 1 1   13   25   10 o   42.169   6.8044   26.043   5.2197   18.623   10.685   28.369   5.9821   33.867   12.251   50.472   5.9261 -16.60582 13.60888 
1 1 1   13   25   12 o   22.909   6.7047  -1.6171   4.5468   17.066   9.9640  -6.5308   5.1099   32.799   11.834   13.020   6.3066 19.77871 13.40947 
1 1 1   13   25   14 o   15.265   5.0018  -0.7124   3.5267 -20.9933   10.403   1.9213   3.7487   14.579   7.3703   15.951   6.7640 -1.371313 10.00363 
1 1 1   13   26    1 o   27.276   7.5064   8.8679   6.0385   3.9047   7.8755   15.948   9.4065   22.291   9.6363   32.262   11.512 -9.971649 15.01290 
1 1 1   13   26    3 o   44.616   6.4186   26.008   5.6145   18.464   8.0308   33.220   7.8523   36.085   10.499   53.146   7.3875 -17.06082 12.83724 
1 1 1   13   26    5 o   20.737   6.4506   2.0923   5.1387   2.4732   7.7105   1.7879   6.8925   21.310   9.3729   20.163   8.8650 1.147661 12.90112 
1 1 1   13   26    7 o   19.320   6.2779  -0.8350   5.4131  -0.8028   8.9151  -0.8538   6.8128   20.333   9.3796   18.306   8.3468 2.026760 12.55573 
1 1 1   13   26    9 o   18.914   6.2364  -1.8791   5.5772   5.1163   9.1342  -6.0372   7.0423   22.358   9.9826   15.471   7.4779 6.887658 12.47282 
1 1 1   13   26   11 o   18.787   6.2949  -1.1645   5.9198   4.3179   10.040  -4.0863   7.3295   21.408   9.9054   16.165   7.7710 5.243063 12.58987 
1 1 1   13   27    0 o   18.233   11.153   6.7887   7.5823   6.7887   7.5823   6.7887   7.5823   18.233   11.153   18.233   11.153 0.000000 0.000000 
1 1 1   13   27    2 o   18.420   6.0411   0.6741   5.4005  -1.1917   7.7953   2.3961   7.4889   17.635   8.3259   19.206   8.7555 -1.571577 12.08219 
1 1 1   13   27    4 o   20.187   6.4082   3.9670   5.4182   2.5993   8.0076   5.1220   7.3585   19.574   8.9719   20.800   9.1523 -1.226095 12.81639 
1 1 1   13   27    6 f   24.218   7.2736   5.9351   6.0030   17.616   10.363   0.0367   7.3643   30.067   11.810   18.369   8.4933 11.69718 14.54718 
1 1 1   14    0    0 o  437.624   4.9046  1918.10   42.916  1918.10   42.916  1918.10   42.916  437.624   4.9046  437.624   4.9046 0.000000 0.000000 
1 1 1   14    0    2 o   14.842   7.9159   3.2121   3.1576   3.2121   3.1576   3.2121   3.1576   14.842   7.9159   14.842   7.9159 0.000000 0.000000 
1 1 1   14    0    4 o  151.286   2.0742  229.104   6.2732  229.104   6.2732  229.104   6.2732  151.286   2.0742  151.286   2.0742 0.000000 0.000000 
1 1 1   14    0    6 o   14.097   8.6567   1.7961   4.6030   1.7961   4.6030   1.7961   4.6030   14.097   8.6567   14.097   8.6567 0.000000 0.000000 
1 1 1   14    0    8 o  240.544   2.3381  579.114   11.246  579.114   11.246  579.114   11.246  240.544   2.3381  240.544   2.3381 0.000000 0.000000 
1 1 1   14    0   10 o   48.595   3.6453   24.057   3.5033   24.057   3.5033   24.057   3.5033   48.595   3.6453   48.595   3.6453 0.000000 0.000000 
1 1 1   14    0   12 o   67.911   2.7705   46.399   3.7494   46.399   3.7494   46.399   3.7494   67.911   2.7705   67.911   2.7705 0.000000 0.000000 
1 1 1   14    0   14 f  117.444   2.1785  138.205   5.1130  138.205   5.1130  138.205   5.1130  117.444   2.1785  117.444   2.1785 0.000000 0.000000 
1 1 1   14    0   16 o   13.988   7.7862   2.7516   3.1837   2.7516   3.1837   2.7516   3.1837   13.988   7.7862   13.988   7.7862 0.000000 0.000000 
1 1 1   14    0   18 o   29.457   7.1252   10.150   3.6355   10.150   3.6355   10.150   3.6355   29.457   7.1252   29.457   7.1252 0.000000 0.000000 
1 1 1   14    0   20 o  104.162   2.7028  108.982   5.6222  108.982   5.6222  108.982   5.6222  104.162   2.7028  104.162   2.7028 0.000000 0.000000 
1 1 1   14    0   22 o   61.783   3.7136   38.792   4.5544   38.792   4.5544   38.792   4.5544   61.783   3.7136   61.783   3.7136 0.000000 0.000000 
1 1 1   14    0   24 o   6.8391   5.0326  -8.6548   3.9756  -8.6548   3.9756  -8.6548   3.9756   6.8391   5.0326   6.8391   5.0326 0.000000 0.000000 
1 1 1   14    0   26 o   10.501   7.0955  -1.4654   4.2033  -1.4654   4.2033  -1.4654   4.2033   10.501   7.0955   10.501   7.0955 0.000000 0.000000 
1 1 1   14    0   28 o   47.091   5.6316   23.525   5.1771   23.525   5.1771   23.525   5.1771   47.091   5.6316   47.091   5.6316 0.000000 0.000000 
1 1 1   14    0   30 o   22.624   9.9672   7.8570   4.6949   7.8570   4.6949   7.8570   4.6949   22.624   9.9672   22.624   9.9672 0.000000 0.000000 
1 1 1   14    0   32 o   16.770   9.4754   4.5059   4.8080   4.5059   4.8080   4.5059   4.8080   16.770   9.4754   16.770   9.4754 0.000000 0.000000 
1 1 1   14    0   34 o   55.377   4.9245   32.525   5.3723   32.525   5.3723   32.525   5.3723   55.377   4.9245   55.377   4.9245 0.000000 0.000000 
1 1 1   14    1    1 o  173.658   1.4709  301.764   5.1082  305.929   7.2929  297.753   7.1571  174.834   2.0857  172.482   2.0747 2.351242 2.941854 
1 1 1   14    1    3 o  138.739   1.4550  192.570   4.0363  195.985   5.7893  189.339   5.6304  139.935   2.0686  137.543   2.0468 2.391953 2.910057 
1 1 1   14    1    5 o  225.472   1.7190  506.400   7.6722  526.566   11.821  491.722   10.085  229.314   2.5775  221.630   2.2752 7.683609 3.437992 
1 1 1   14    1    7 o  315.467   2.0993  997.501   13.057  993.916   20.223  1000.06   17.098  314.933   3.2107  316.002   2.7053 -1.068634 4.198504 
1 1 1   14    1    9 o  109.988   1.7478  121.638   3.7336  119.133   6.0182  123.206   4.7605  109.043   2.7595  110.934   2.1456 -1.890640 3.495543 
1 1 1   14    1   11 o  230.052   1.8369  530.225   8.4511  521.579   11.876  539.096   12.029  228.151   2.6026  231.952   2.5930 -3.801239 3.673861 
1 1 1   14    1   13 o   49.350   2.4543   24.610   2.4051   22.783   3.5343   26.185   3.2824   47.619   3.7110   51.080   3.2130 -3.461399 4.908606 
1 1 1   14    1   15 o   57.583   2.6579   34.678   2.8410   29.539   4.8410   37.378   3.5088   54.130   4.4717   61.035   2.8744 -6.904690 5.315807 
1 1 1   14    1   17 f   47.647   3.2279   22.166   2.9032   25.205   5.1573   20.756   3.5127   49.894   5.1682   45.400   3.8686 4.494560 6.455750 
1 1 1   14    1   19 o  106.835   2.5495  116.589   5.1552  110.606   8.7297  119.792   6.3879  104.542   4.1752  109.127   2.9268 -4.585266 5.098901 
1 1 1   14    1   21 o   19.134   5.8968  -0.9098   4.2888   0.9384   6.0465  -2.7812   6.0842   20.493   8.6352   17.775   8.0327 2.718174 11.79370 
1 1 1   14    1   23 o   28.221   6.9926   5.6136   4.0373   14.071   9.3958   3.6984   4.4711   35.428   11.556   21.014   7.8766 14.41380 13.98511 
1 1 1   14    1   25 o   28.631   6.2098   7.9951   3.5855   11.546   6.8295   6.6440   4.2128   32.271   9.7567   24.990   7.6847 7.280640 12.41966 
1 1 1   14    1   27 o  129.299   2.0238  167.864   5.2185  159.007   7.0602  178.529   7.7476  125.576   2.8111  133.022   2.9122 -7.445511 4.047596 
1 1 1   14    1   29 o   52.598   3.7582   28.975   3.9297   30.088   5.3452   27.665   5.7970   53.841   4.9639   51.354   5.6441 2.486916 7.516350 
1 1 1   14    1   31 o   34.530   5.0616   13.231   3.3806   11.609   4.6448   15.059   4.9297   32.136   7.3785   36.925   6.9308 -4.788719 10.12317 
1 1 1   14    1   33 o   61.898   3.7586   40.615   4.6161   47.078   6.6245   34.515   6.4358   66.919   4.9496   56.876   5.6578 10.04375 7.517253 
1 1 1   14    1   35 o   17.546   5.3028   2.0946   3.3751  -0.1919   4.6040   4.7511   4.9624   15.218   6.9180   19.874   8.0386 -4.655759 10.60557 
1 1 1   14    2    0 o  177.112   2.1084  313.960   7.4662  313.960   7.4662  313.960   7.4662  177.112   2.1084  177.112   2.1084 0.000000 0.000000 
1 1 1   14    2    2 o  191.438   1.5102  366.822   5.7822  366.647   8.1962  366.996   8.1584  191.392   2.1412  191.484   2.1303 -0.9214783E-01 3.020417 
1 1 1   14    2    4 o   30.980   4.0209   9.5526   2.4078   12.862   3.7311   7.1907   3.1519   35.764   5.2163   26.196   6.1204 9.568430 8.041715 
1 1 1   14    2    6 f  165.025   1.5457  272.709   5.0875  274.125   6.9524  271.075   7.4645  165.493   2.1005  164.557   2.2681 0.9354858 3.091311 
1 1 1   14    2    8 o  180.713   1.5001  326.274   5.4113  336.582   7.9474  317.363   7.3887  183.365   2.1671  178.061   2.0748 5.304291 3.000162 
1 1 1   14    2   10 o  137.615   1.7097  189.083   4.6585  194.111   7.1516  185.377   6.1398  139.183   2.5691  136.047   2.2565 3.135757 3.419376 
1 1 1   14    2   12 o  124.767   2.8078  157.025   4.7851  155.528   12.984  157.261   5.1475  124.209   5.2266  125.325   2.0536 -1.116096 5.615595 
1 1 1   14    2   14 o  114.814   1.6724  132.111   3.7568  132.191   5.9680  132.058   4.8350  114.816   2.5989  114.813   2.1056 0.3417969E-02 3.344856 
1 1 1   14    2   16 o   65.743   2.2199   43.837   2.8650   40.877   4.4151   45.989   3.7655   63.778   3.4613   67.708   2.7807 -3.929455 4.439894 
1 1 1   14    2   18 o   54.665   2.8593   30.497   3.0896   27.166   4.5626   33.318   4.1987   51.831   4.4015   57.499   3.6511 -5.668549 5.718685 
1 1 1   14    2   20 o   43.172   3.3195   18.732   2.8442   15.769   3.8409   22.329   4.2322   39.403   4.8739   46.941   4.5080 -7.537109 6.639050 
1 1 1   14    2   22 o   38.081   4.9272   14.620   3.2706   13.772   3.8013   17.037   6.4176   36.702   5.1785   39.461   8.3841 -2.758545 9.854409 
1 1 1   14    2   24 o   23.466   5.2930   5.6848   2.8368   6.8029   3.9624   4.5091   4.0631   25.226   7.3858   21.706   7.5837 3.519783 10.58598 
1 1 1   14    2   26 o   81.548   2.3695   67.422   3.8500   70.528   5.3023   63.959   5.5993   83.585   3.1718   79.511   3.5211 4.074654 4.739036 
1 1 1   14    2   28 o   38.393   5.9977   16.107   4.3005   18.070   7.4108   15.110   5.2806   39.680   9.4586   37.107   7.3774 2.573486 11.99546 
1 1 1   14    2   30 o   82.963   3.2008   68.341   4.9769   79.993   9.0022   63.212   5.9726   87.417   5.1490   78.510   3.8038 8.907127 6.401640 
1 1 1   14    2   32 o   64.914   2.9721   44.239   3.8340   46.557   5.2348   41.557   5.6312   66.945   3.9098   62.883   4.4775 4.062054 5.944276 
1 1 1   14    2   34 o   34.010   5.6461   13.744   3.7519   10.709   4.8399   18.313   5.9393   29.316   8.0238   38.705   7.9456 -9.388796 11.29219 
1 1 1   14    3    1 f  251.639   1.6793  633.462   8.4476  650.078   12.172  618.020   11.734  254.818   2.3883  248.459   2.3613 6.359238 3.358556 
1 1 1   14    3    3 f   54.468   2.4814   29.173   2.6750   33.958   4.1633   25.808   3.4910   58.197   3.5769   50.740   3.4401 7.457253 4.962703 
1 1 1   14    3    5 o   44.254   2.7627   20.006   2.3975   16.042   3.4741   23.611   3.3128   39.976   4.3453   48.533   3.4129 -8.557545 5.525376 
1 1 1   14    3    7 o   81.099   1.8138   65.844   2.9403   69.020   4.1971   62.783   4.1204   83.021   2.5278   79.178   2.6020 3.843300 3.627643 
1 1 1   14    3    9 o   51.893   2.7061   26.768   2.7543   28.423   4.4001   25.701   3.5318   53.180   4.1370   50.606   3.4895 2.574348 5.412119 
1 1 1   14    3   11 f  102.073   1.5647  104.302   3.1730  104.616   4.7738  104.054   4.2470  102.202   2.3354  101.944   2.0830 0.2587891 3.129404 
1 1 1   14    3   13 o  184.943   1.5264  342.569   5.6309  343.794   8.2773  341.513   7.6826  185.239   2.2342  184.647   2.0803 0.5922089 3.052795 
1 1 1   14    3   15 o   21.948   4.8835   4.8607   2.4109   4.0337   3.5152   5.5953   3.3129   20.692   7.0683   23.203   6.7406 -2.511127 9.767095 
1 1 1   14    3   17 o   23.568   4.7987   5.8668   2.5509   2.7552   3.8740   8.2486   3.3894   19.225   7.2995   27.911   6.2312 -8.685289 9.597461 
1 1 1   14    3   19 o  133.479   1.9255  179.463   5.0921  181.839   6.7799  176.389   7.7127  134.544   2.5196  132.413   2.9124 2.131393 3.850987 
1 1 1   14    3   21 o   70.830   2.3785   50.797   3.3482   57.076   4.7221   44.450   4.7482   75.288   3.1360   66.372   3.5770 8.915924 4.757040 
1 1 1   14    3   23 o   45.916   5.8964   24.996   4.1198   26.547   4.6272   19.064   9.0489   51.051   4.5320   40.780   10.887 10.27168 11.79271 
1 1 1   14    3   25 o  102.725   2.1024  106.438   4.3027  106.492   5.8354  106.374   6.3693  102.793   2.8384  102.658   3.1022 0.1345825 4.204819 
1 1 1   14    3   27 o   49.237   3.4875   25.141   3.3760   26.410   4.4599   23.438   5.1665   50.844   4.3859   47.631   5.4235 3.212791 6.974953 
1 1 1   14    3   29 o   89.995   2.7492   83.682   4.8786   87.618   6.4818   78.538   7.4098   92.666   3.4974   87.323   4.2427 5.342400 5.498389 
1 1 1   14    3   31 f   39.546   4.6077   16.359   3.4443   11.009   4.4691   24.184   5.4050   31.221   7.2836   47.870   5.6455 -16.64905 9.215331 
1 1 1   14    3   33 o   31.194   7.8951   13.170   6.2511   12.912   9.1515   13.395   8.5590   30.911   11.322   31.477   11.006 -0.5659161 15.79016 
1 1 1   14    3   35 o   19.383   5.0777   1.5109   3.2941  -5.5043   4.3832   10.615   4.9932   11.769   5.7376   26.996   8.3794 -15.22738 10.15549 
1 1 1   14    4    0 o  161.325   2.1449  260.517   6.9177  260.517   6.9177  260.517   6.9177  161.325   2.1449  161.325   2.1449 0.000000 0.000000 
1 1 1   14    4    2 o   45.425   2.7574   20.743   2.4995   19.448   3.5703   21.987   3.5005   44.026   4.0547   46.824   3.7380 -2.797398 5.514817 
1 1 1   14    4    4 o  146.645   1.4759  215.183   4.3245  216.453   6.2622  214.024   5.9792  147.056   2.1292  146.234   2.0444 0.8221130 2.951800 
1 1 1   14    4    6 o  140.402   1.4736  197.216   4.1308  198.878   6.0331  195.749   5.6676  140.954   2.1401  139.849   2.0263 1.105820 2.947198 
1 1 1   14    4    8 o  178.289   1.7283  317.846   6.1333  324.009   9.1708  312.860   8.2497  179.837   2.5498  176.742   2.3338 3.094757 3.456579 
1 1 1   14    4   10 o   80.423   1.7442   64.875   2.7764   64.209   4.2318   65.379   3.6787   80.049   2.6432   80.796   2.2766 -0.7469025 3.488472 
1 1 1   14    4   12 o   71.181   2.0035   51.172   2.7672   49.275   4.4501   52.367   3.5334   70.072   3.1754   72.289   2.4439 -2.217178 4.006961 
1 1 1   14    4   14 o  104.017   1.5999  109.013   3.3033  102.758   4.8973  114.236   4.4745  101.249   2.4184  106.786   2.0951 -5.536827 3.199738 
1 1 1   14    4   16 o   28.059   4.4166   8.4666   2.4929   5.3762   3.6706   11.113   3.3963   22.978   7.1948   33.139   5.1244 -10.16023 8.833213 
1 1 1   14    4   18 o   81.277   2.1541   66.462   3.5007   64.486   4.9294   68.473   4.9722   80.053   3.0788   82.501   3.0134 -2.448227 4.308115 
1 1 1   14    4   20 o   50.996   3.0285   26.361   3.0722   29.820   4.3847   23.025   4.3060   54.321   4.0359   47.670   4.5164 6.651047 6.056901 
1 1 1   14    4   22 f   30.574   5.2832   9.8648   3.1590   8.4207   4.0533   12.099   5.0419   27.856   7.2182   33.292   7.7166 -5.435436 10.56635 
1 1 1   14    4   24 o   79.572   2.8221   63.978   4.0282   63.717   4.7428   64.652   7.6312   79.520   2.9822   79.624   4.7920 -0.1048050 5.644192 
1 1 1   14    4   26 o   77.118   2.5035   60.604   3.7888   62.525   4.9519   57.890   5.8844   78.700   3.1461   75.537   3.8951 3.162132 5.006910 
1 1 1   14    4   28 o   96.097   2.3228   93.958   4.3764   95.331   5.6808   91.954   6.8641   97.100   2.9252   95.093   3.6091 2.006950 4.645700 
1 1 1   14    4   30 o   24.770   6.0834   6.6413   3.5131   7.2294   4.0945   5.0001   6.8398   25.411   7.5289   24.129   9.5576 1.282495 12.16685 
1 1 1   14    4   32 o   20.888   5.6074   3.6381   3.2129   1.9308   4.0905   6.3879   5.1912   17.720   7.2510   24.057   8.5553 -6.337318 11.21479 
1 1 1   14    4   34 o   26.049   5.3080   9.3396   3.5000   12.894   4.1522   0.6154   6.5051   33.269   6.4714   18.830   8.4154 14.43844 10.61594 
1 1 1   14    5    1 o   90.119   2.0579   80.400   3.5366   78.282   4.3575   84.486   6.0537   88.423   2.4640   91.815   3.2967 -3.392097 4.115752 
1 1 1   14    5    3 o   82.607   1.7729   68.289   2.9277   69.533   4.2173   67.133   4.0676   83.331   2.5304   81.883   2.4838 1.448753 3.545765 
1 1 1   14    5    5 o   17.963   4.3309   1.0932   2.2701   6.2024   3.4425  -2.8381   3.0197   24.421   6.8005   11.504   5.3648 12.91613 8.661893 
1 1 1   14    5    7 o  258.266   2.1405  668.615   10.978  667.492   14.671  670.044   16.547  258.059   2.8426  258.472   3.2009 -0.4125671 4.280929 
1 1 1   14    5    9 o   52.574   2.3017   27.065   2.3850   31.690   3.7881   24.028   3.0698   56.200   3.3702   48.948   3.1358 7.252144 4.603388 
1 1 1   14    5   11 o   82.197   1.7157   68.167   2.7752   64.880   4.2711   70.569   3.6509   80.454   2.6544   83.939   2.1747 -3.485703 3.431461 
1 1 1   14    5   13 o   77.539   1.8237   61.100   2.7746   55.484   4.2452   65.288   3.6659   74.363   2.8544   80.715   2.2709 -6.351997 3.647496 
1 1 1   14    5   15 o   91.650   1.7093   83.301   3.0796   88.956   4.8898   79.584   3.9646   94.183   2.5959   89.117   2.2244 5.066116 3.418581 
1 1 1   14    5   17 o   39.358   4.4825   16.984   3.0394   14.152   5.5579   18.192   3.6303   36.293   7.8780   42.422   4.2787 -6.129356 8.964945 
1 1 1   14    5   19 o   64.967   2.7282   42.581   3.5299   42.189   4.7681   43.056   5.2508   64.664   3.6868   65.270   4.0224 -0.6059799 5.456350 
1 1 1   14    5   21 o   34.084   4.5952   12.210   3.0384   8.5814   4.1477   16.412   4.4635   28.162   7.3038   40.007   5.5784 -11.84486 9.190402 
1 1 1   14    5   23 o   68.889   2.7079   47.605   3.7113   41.780   4.9963   54.775   5.5434   64.218   3.8901   73.559   3.7680 -9.341286 5.415776 
1 1 1   14    5   25 o  120.254   2.4480  147.478   5.3551  149.231   6.3893  143.340   9.8176  121.757   2.6238  118.752   4.1337 3.005775 4.896071 
1 1 1   14    5   27 o  100.973   2.6427  103.432   4.7250  103.138   5.5229  104.234   9.1262  101.099   2.7314  100.847   4.5248 0.2525406 5.285303 
1 1 1   14    5   29 f   23.090   5.9390   5.4871   3.4765   6.0433   4.2539   4.3683   6.0325   23.493   7.7756   22.686   8.9792 0.8073063 11.87797 
1 1 1   14    5   31 o   21.450   5.4136   4.7137   3.3542   7.5675   3.9501  -2.6634   6.3509   25.576   7.3378   17.324   7.9614 8.251951 10.82717 
1 1 1   14    5   33 o   23.227   6.5166   3.7959   3.5122   2.1013   3.8401   12.467   8.6864   17.108   7.0173   29.346   10.983 -12.23860 13.03329 
1 1 1   14    5   35 o   29.607   5.0986   12.944   3.3350   16.320   3.9774   4.9504   6.1201   38.176   5.2093   21.038   8.7662 17.13815 10.19719 
1 1 1   14    6    0 o  164.678   2.4462  271.542   8.0527  271.542   8.0527  271.542   8.0527  164.678   2.4462  164.678   2.4462 0.000000 0.000000 
1 1 1   14    6    2 o  173.274   1.5142  300.314   5.2454  289.561   7.3091  311.733   7.5323  170.077   2.1488  176.470   2.1342 -6.392502 3.028490 
1 1 1   14    6    4 o   83.882   1.8903   69.902   3.1526   65.392   4.1916   75.777   4.7839   80.797   2.5939   86.967   2.7504 -6.170212 3.780622 
1 1 1   14    6    6 o  207.458   2.0246  429.333   8.2683  419.858   10.726  443.212   12.981  204.692   2.6200  210.223   3.0873 -5.531326 4.049188 
1 1 1   14    6    8 o   36.622   3.1319   13.498   2.2586   13.429   3.5106   13.547   2.9502   36.524   4.8059   36.720   4.0172 -0.1962547 6.263704 
1 1 1   14    6   10 o  136.901   1.4705  187.533   3.9955  188.924   6.0452  186.455   5.3242  137.340   2.2008  136.463   1.9508 0.8768921 2.940954 
1 1 1   14    6   12 o   39.623   3.1641   16.044   2.3203   15.249   4.1046   16.418   2.8128   38.828   5.2856   40.419   3.4796 -1.591045 6.328125 
1 1 1   14    6   14 o   84.221   1.8076   71.728   2.9572   68.487   4.7309   73.806   3.7885   82.618   2.8631   85.825   2.2071 -3.206833 3.615108 
1 1 1   14    6   16 o   94.295   2.0100   89.305   3.7885   85.269   5.3226   93.448   5.3937   92.129   2.8887   96.461   2.7958 -4.331238 4.020072 
1 1 1   14    6   18 o   64.330   2.8397   41.830   3.6524   40.424   5.1129   43.294   5.2194   63.222   4.0436   65.438   3.9881 -2.215595 5.679379 
1 1 1   14    6   20 o   86.779   2.6203   74.807   4.2756   72.472   5.1866   79.758   7.5532   84.840   3.0567   88.719   4.2568 -3.879051 5.240586 
1 1 1   14    6   22 o   37.776   5.9822   19.593   4.0096   22.886   4.4875   6.5581   8.9291   47.363   4.7373   28.189   10.987 19.17353 11.96440 
1 1 1   14    6   24 o   52.142   3.3287   28.080   3.3879   29.346   4.4023   26.240   5.3057   53.734   4.0963   50.550   5.2479 3.183884 6.657352 
1 1 1   14    6   26 f   60.770   2.9657   36.364   3.4790   33.072   4.3073   42.542   5.9007   57.060   3.7744   64.480   4.5755 -7.420738 5.931424 
1 1 1   14    6   28 o   71.637   3.0058   51.872   3.8942   50.641   4.5914   55.029   7.3511   70.566   3.2533   72.707   5.0553 -2.141045 6.011605 
1 1 1   14    6   30 o   51.030   3.8741   27.183   3.5547   27.024   4.1984   27.587   6.6800   51.291   4.0928   50.768   6.5789 0.5224838 7.748115 
1 1 1   14    6   32 o   28.223   5.8962   7.3362   3.4306   4.1862   4.0300   15.626   6.5379   20.524   7.5140   35.922   9.0884 -15.39849 11.79236 
1 1 1   14    6   34 o   44.460   4.5952   23.341   3.2633   22.963   3.7167   24.615   6.8177   46.125   4.0289   42.796   8.2601 3.328983 9.190306 
1 1 1   14    7    1 o  213.091   1.5809  454.706   6.7376  455.254   9.5335  454.159   9.5232  213.220   2.2356  212.963   2.2359 0.2565765 3.161830 
1 1 1   14    7    3 o   35.586   3.3679   12.746   2.3963   12.853   3.4347   12.646   3.3449   35.728   4.8067   35.444   4.7186 0.2843704 6.735744 
1 1 1   14    7    5 o   38.324   3.6822   14.737   2.8121   15.623   4.1990   14.016   3.7866   39.356   5.3346   37.292   5.0770 2.064049 7.364393 
1 1 1   14    7    7 o   47.668   2.6528   22.985   2.5047   21.332   3.7288   24.345   3.3810   46.079   4.0461   49.257   3.4320 -3.178154 5.305615 
1 1 1   14    7    9 o   69.021   2.0600   47.696   2.8406   49.534   4.1356   46.055   3.9085   70.276   2.9424   67.767   2.8838 2.508995 4.119961 
1 1 1   14    7   11 o   52.803   2.4440   27.787   2.5633   29.922   3.9092   26.177   3.3950   54.558   3.5827   51.048   3.3253 3.509686 4.888041 
1 1 1   14    7   13 o   43.410   3.3951   16.552   2.7289   26.485   5.2097   12.796   3.2036   51.195   5.0881   35.625   4.4963 15.57016 6.790148 
1 1 1   14    7   15 o  134.286   1.7580  181.275   4.6843  177.990   7.0479  183.875   6.2695  133.165   2.6463  135.407   2.3150 -2.242508 3.516011 
1 1 1   14    7   17 o   16.087   4.6517   0.9238   2.4330  -0.6793   3.7039   2.1406   3.2269   14.899   6.5249   17.274   6.6318 -2.375522 9.303479 
1 1 1   14    7   19 o   82.049   2.3802   67.257   3.8883   76.175   5.8038   59.995   5.2376   86.947   3.3376   77.152   3.3943 9.794502 4.760317 
1 1 1   14    7   21 o   68.809   3.6493   48.650   4.8774   47.828   7.8536   49.167   6.2229   68.132   5.7635   69.486   4.4778 -1.353889 7.298560 
1 1 1   14    7   23 o   43.044   3.6829   18.876   3.0919   18.526   3.9427   19.435   4.9829   42.636   4.6236   43.452   5.7338 -0.8154182 7.365723 
1 1 1   14    7   25 f   78.089   3.5369   61.200   5.4472   70.267   8.6221   55.177   7.0273   82.723   5.2114   73.456   4.7834 9.267471 7.073874 
1 1 1   14    7   27 o   53.855   3.6076   28.775   3.5603   27.044   4.2048   33.159   6.6918   51.435   4.0875   56.275   5.9456 -4.840164 7.215136 
1 1 1   14    7   29 o   31.083   5.4151   11.597   3.1544   12.666   3.6339   8.3307   6.3534   34.818   5.2185   27.348   9.4900 7.469923 10.83020 
1 1 1   14    7   31 o   29.047   6.7302   9.9567   4.7995   5.2596   6.7502   14.759   6.8254   23.697   9.4607   34.396   9.5748 -10.69914 13.46036 
1 1 1   14    7   33 o   40.911   5.5856   13.213   2.5488   11.851   2.6396   32.001   9.8036   33.592   3.9289   48.231   10.457 -14.63885 11.17116 
1 1 1   14    8    0 o   87.471   2.8564   76.850   4.9854   76.850   4.9854   76.850   4.9854   87.471   2.8564   87.471   2.8564 0.000000 0.000000 
1 1 1   14    8    2 o  129.842   1.6819  169.239   4.3344  171.969   5.8092  165.810   6.5102  131.041   2.2165  128.644   2.5303 2.396423 3.363871 
1 1 1   14    8    4 o   81.970   1.8120   67.369   2.9654   66.380   4.3057   68.263   4.0900   81.392   2.6450   82.548   2.4773 -1.156433 3.624007 
1 1 1   14    8    6 o   85.318   1.7569   72.511   2.9678   75.764   4.5725   70.143   3.9013   86.952   2.6293   83.683   2.3310 3.268921 3.513775 
1 1 1   14    8    8 o   65.138   2.0366   42.379   2.6170   43.648   4.0767   41.489   3.4130   65.949   3.0908   64.327   2.6528 1.621948 4.073185 
1 1 1   14    8   10 o  106.961   1.5791  114.727   3.3135  114.189   5.2146  115.091   4.2912  106.729   2.4429  107.193   2.0016 -0.4640045 3.158211 
1 1 1   14    8   12 o   55.568   2.7050   30.461   2.6041   32.277   5.2746   29.876   2.9945   56.562   4.6627   54.575   2.7434 1.986935 5.409899 
1 1 1   14    8   14 o   82.557   1.8498   67.905   2.8682   69.847   5.0395   66.974   3.4883   83.374   3.0222   81.740   2.1338 1.634048 3.699584 
1 1 1   14    8   16 o   68.697   2.0502   47.337   2.7064   47.968   4.5148   46.983   3.3812   68.998   3.2717   68.396   2.4718 0.6015549 4.100457 
1 1 1   14    8   18 o  109.344   2.6189  121.004   5.5670  119.110   8.9578  122.196   7.1059  108.525   4.1270  110.162   3.2252 -1.636787 5.237774 
1 1 1   14    8   20 o   83.610   2.9992   73.954   4.4586   77.926   5.3067   64.418   8.2221   87.915   3.0181   79.305   5.1838 8.609772 5.998401 
1 1 1   14    8   22 o   79.269   2.5126   63.936   3.7355   64.762   4.5693   62.272   6.4862   80.197   2.8488   78.341   4.1398 1.856293 5.025282 
1 1 1   14    8   24 o   41.583   4.5503   20.437   2.9057   22.295   3.3286   14.487   5.9568   46.940   3.5455   36.226   8.3815 10.71424 9.100580 
1 1 1   14    8   26 o   71.203   2.7142   48.341   3.1604   46.094   3.5267   57.503   7.1216   67.611   2.6081   74.796   4.7607 -7.184959 5.428316 
1 1 1   14    8   28 o   28.109   5.0274   9.1097   2.0410   9.3185   2.1580   7.3387   6.2849   30.184   3.5747   26.033   9.3979 4.150885 10.05482 
1 1 1   14    8   30 o   19.446   5.2173   3.4000   2.0354   3.4714   2.1463   2.7623   6.4134   17.868   5.4833   21.024   8.8777 -3.156078 10.43456 
1 1 1   14    8   32 o   50.606   5.4880   28.132   2.2879   27.862   2.3476   33.230   10.214   52.362   2.2417   48.851   10.745 3.511036 10.97602 
1 1 1   14    8   34 o   30.554   5.2235   7.0050   2.0196   5.7755   2.1074   20.846   7.0708   22.577   4.8101   38.531   9.2738 -15.95430 10.44701 
1 1 1   14    9    1 o  160.852   1.9030  263.355   5.8142  245.883   9.7380  273.033   7.2479  156.584   3.1095  165.121   2.1947 -8.536133 3.806014 
1 1 1   14    9    3 o   37.562   3.3301   14.111   2.4930   15.423   3.7174   13.038   3.3608   39.137   4.7492   35.988   4.6694 3.148655 6.660185 
1 1 1   14    9    5 o   16.724   4.8261   0.9465   2.4518   1.9739   4.1414   0.3921   3.0422   18.735   7.4322   14.712   6.1585 4.023795 9.652131 
1 1 1   14    9    7 o   18.394   4.8199   2.6903   2.3702   2.1227   3.4955   3.1734   3.2248   17.818   6.8884   18.971   6.7434 -1.153578 9.639717 
1 1 1   14    9    9 o   32.761   3.7508   11.111   2.3168   10.658   3.7433   11.392   2.9496   31.900   6.0855   33.621   4.3866 -1.721205 7.501698 
1 1 1   14    9   11 o   94.613   2.4058   90.176   4.2492   89.320   7.4820   90.583   5.1626   94.197   3.9714   95.028   2.7163 -0.8305283 4.811533 
1 1 1   14    9   13 o  119.533   1.6432  143.596   3.7140  142.377   6.3813  144.220   4.5672  119.091   2.6792  119.975   1.9034 -0.8832474 3.286473 
1 1 1   14    9   15 f  133.971   1.5465  178.887   4.1019  188.281   6.3299  172.086   5.3858  136.956   2.3109  130.985   2.0559 5.970795 3.093043 
1 1 1   14    9   17 o   73.789   2.0044   54.812   2.9399   54.024   4.3911   55.452   3.9578   73.285   2.9959   74.293   2.6637 -1.007347 4.008829 
1 1 1   14    9   19 o   40.092   5.2457   19.647   3.0829   21.131   3.4248   13.311   7.0787   45.684   3.7483   34.499   9.7989 11.18434 10.49137 
1 1 1   14    9   21 o   57.323   2.8091   31.897   2.5462   31.046   2.8201   35.652   5.9229   55.567   2.5375   59.080   5.0126 -3.512718 5.618296 
1 1 1   14    9   23 o   47.202   5.3998   25.041   4.6713   19.166   7.4109   28.914   6.0171   41.439   9.1850   52.965   5.6803 -11.52636 10.79951 
1 1 1   14    9   25 o   71.816   3.8118   54.537   5.3296   46.897   8.1494   60.246   7.0449   66.992   6.0824   76.641   4.5960 -9.649193 7.623635 
1 1 1   14    9   27 o   67.950   5.0887   50.455   6.1348   50.149   11.625   50.573   7.2223   66.435   8.7495   69.464   5.1986 -3.028923 10.17738 
1 1 1   14    9   29 f   16.872   5.5674  -4.1614   4.5565  -5.2302   7.2750  -3.4715   5.8450   17.458   8.1897   16.287   7.5442 1.170925 11.13485 
1 1 1   14    9   31 o   56.088   6.2425   32.512   6.2392   52.506   12.884   26.387   7.1311   64.265   10.024   47.911   7.4421 16.35415 12.48490 
1 1 1   14    9   33 o   24.102   6.9832   9.7108   5.4086   8.5427   8.6791   10.452   6.9156   23.121   10.057   25.083   9.6908 -1.962959 13.96631 
1 1 1   14   10    0 o  178.008   3.1473  317.762   11.197  317.762   11.197  317.762   11.197  178.008   3.1473  178.008   3.1473 0.000000 0.000000 
1 1 1   14   10    2 o   55.495   2.4329   31.001   2.6912   28.020   3.8000   34.000   3.8119   52.801   3.5984   58.189   3.2755 -5.387512 4.865898 
1 1 1   14   10    4 o  157.441   1.5335  248.581   4.8194  244.259   7.0020  252.471   6.6435  156.129   2.2424  158.753   2.0924 -2.623657 3.066997 
1 1 1   14   10    6 o   99.937   1.8197   99.700   3.5112  101.835   5.8044   98.468   4.4095  100.743   2.8808   99.131   2.2241 1.611916 3.639452 
1 1 1   14   10    8 f   80.835   2.0898   65.676   3.2909   65.112   5.2781   66.035   4.2092   80.519   3.2776   81.152   2.5934 -0.6336594 4.179501 
1 1 1   14   10   10 o   37.841   5.1722   15.544   3.6135   13.064   6.1140   16.875   4.4797   34.877   8.7677   40.804   5.4892 -5.927471 10.34432 
1 1 1   14   10   12 o   32.605   4.0956   10.419   2.3707   12.509   4.5324   9.6324   2.7816   34.351   6.8398   30.858   4.5071 3.492989 8.191210 
1 1 1   14   10   14 o  115.200   2.2248  131.882   4.1206  136.632   9.2204  130.697   4.6061  116.243   3.9660  114.158   2.0174 2.084526 4.449664 
1 1 1   14   10   16 o   45.214   3.9408   19.100   2.7123   23.715   6.7762   18.220   2.9598   47.913   7.0713   42.515   3.4809 5.398663 7.881639 
1 1 1   14   10   18 o   78.886   3.6248   63.611   5.7161   65.846   8.2408   61.539   7.9353   80.216   5.1366   77.556   5.1159 2.660286 7.249640 
1 1 1   14   10   20 o   76.499   3.3206   57.069   4.9268   70.294   8.2945   49.859   6.1242   82.958   4.9992   70.040   4.3719 12.91862 6.641226 
1 1 1   14   10   22 o   78.092   3.5187   63.550   5.3048   57.755   8.4720   67.287   6.8037   74.843   5.6599   81.342   4.1821 -6.498672 7.037349 
1 1 1   14   10   24 o   69.942   3.9286   50.637   5.3920   51.071   8.4897   50.343   6.9808   69.955   6.0680   69.928   4.9914 0.2671814E-01 7.857111 
1 1 1   14   10   26 f   18.142   5.8615  -2.7185   4.6739  -2.0124   7.2606  -3.2181   6.1077   19.318   8.7500   16.967   7.8015 2.351025 11.72291 
1 1 1   14   10   28 o   49.026   5.4814   25.654   5.1404   34.538   8.1297   19.736   6.6351   56.424   7.2041   41.627   8.2633 14.79674 10.96275 
1 1 1   14   10   30 o   46.550   5.9664   23.981   5.2939   37.307   8.2977   14.832   6.8749   58.256   7.1217   34.844   9.5746 23.41179 11.93281 
1 1 1   14   10   32 o   17.416   8.4458  -7.1825   9.2122  -7.1825   9.2122  ?   ?    17.416   8.4458  ?   ?       ?      ? 
1 1 1   14   11    1 o   73.329   2.6521   52.613   3.7986   60.804   6.2259   47.755   4.7945   77.723   4.0052   68.935   3.4775 8.787437 5.304191 
1 1 1   14   11    3 o  130.837   1.8009  171.881   4.7008  167.676   6.8454  175.634   6.4666  129.306   2.6470  132.367   2.4427 -3.060699 3.601823 
1 1 1   14   11    5 o   88.963   2.0910   80.297   3.6506   74.406   5.6197   84.597   4.8017   86.075   3.2644   91.851   2.6138 -5.775833 4.181934 
1 1 1   14   11    7 o  153.097   1.7831  235.478   5.3831  232.197   8.3091  237.851   7.0667  152.141   2.7307  154.053   2.2936 -1.912415 3.566172 
1 1 1   14   11    9 o   62.186   2.9448   38.881   3.6363   40.024   5.5146   38.002   4.8368   62.964   4.3792   61.408   3.9382 1.555538 5.889545 
1 1 1   14   11   11 o  108.316   2.5258  116.919   5.2704  123.172   8.8184  113.444   6.5735  110.438   3.9925  106.195   3.0950 4.242943 5.051651 
1 1 1   14   11   13 o   88.358   2.1930   79.167   3.3244   77.464   6.6977   79.724   3.8294   87.571   3.8242   89.146   2.1478 -1.574821 4.386036 
1 1 1   14   11   15 o   47.960   3.9650   23.301   2.5100   23.739   7.1024   23.239   2.6831   47.840   7.4230   48.080   2.7902 -0.2400055 7.930095 
1 1 1   14   11   17 o  103.708   2.6091  110.735   4.3756  105.621   9.5018  112.111   4.9294  101.789   4.6674  105.627   2.3334 -3.837379 5.218174 
1 1 1   14   11   19 o   62.414   3.8358   39.834   4.6252   40.337   7.6055   39.540   5.8264   62.528   6.0817   62.300   4.6761 0.2282104 7.671614 
1 1 1   14   11   21 o   24.725   6.7509   5.1367   4.6856  -1.7924   9.6866   7.2532   5.3536   23.133   10.306   26.317   8.7230 -3.184084 13.50176 
1 1 1   14   11   23 o   26.649   6.8997   6.7288   4.6302   8.1340   7.8529   5.9799   5.7327   28.494   10.483   24.803   8.9734 3.690815 13.79945 
1 1 1   14   11   25 o   31.889   6.9146   12.153   4.8841   9.9941   7.6188   13.659   6.3636   29.632   10.382   34.147   9.1361 -4.514730 13.82926 
1 1 1   14   11   27 o   32.988   6.9214   13.125   4.9752   10.443   7.7347   15.017   6.4977   30.134   10.470   35.841   9.0559 -5.707745 13.84277 
1 1 1   14   11   29 o   51.364   6.6128   31.841   6.4155   34.269   8.3083   28.257   10.097   55.524   7.4817   47.204   10.906 8.320934 13.22565 
1 1 1   14   11   31 o   20.141   6.6410  -4.9124   6.7335   5.4514   10.059 -13.3274   9.0638   24.315   10.700   15.967   7.8691 8.348508 13.28192 
1 1 1   14   12    0 o  155.680   2.5585  242.885   7.9613  242.885   7.9613  242.885   7.9613  155.680   2.5585  155.680   2.5585 0.000000 0.000000 
1 1 1   14   12    2 o   25.888   5.6491   6.9384   3.1644   6.0934   5.2880   7.4097   3.9495   25.275   8.6687   26.501   7.2460 -1.226385 11.29827 
1 1 1   14   12    4 o   24.200   5.3785   5.9436   2.8740   5.9905   4.4428   5.9098   3.7688   24.467   7.9464   23.932   7.2504 0.5354176 10.75701 
1 1 1   14   12    6 f  142.086   1.8186  203.416   5.1015  196.804   7.8000  208.359   6.7439  140.020   2.7853  144.152   2.3392 -4.132690 3.637268 
1 1 1   14   12    8 o   16.349   5.1876  -1.8950   3.4498  -3.2108   5.6523  -1.1140   4.3549   16.802   7.6452   15.897   7.0140 0.9045343 10.37520 
1 1 1   14   12   10 o   31.850   5.2986   0.0000   0.0000  ?   ?    10.342   3.3752  ?   ?    31.850   5.2986      ?      ? 
1 1 1   14   12   12 o   31.273   4.8303   10.347   2.6126   10.004   5.3310   10.456   2.9971   30.440   8.4581   32.106   4.6675 -1.665886 9.660523 
1 1 1   14   12   14 o  129.773   1.9479  169.665   4.4986  168.564   8.6062  170.078   5.2769  129.323   3.3274  130.223   2.0261 -0.9008942 3.895719 
1 1 1   14   12   16 o   59.714   3.4194   36.559   2.8520   36.189   7.4965   36.621   3.0839   59.090   6.3433   60.337   2.5556 -1.246895 6.838747 
1 1 1   14   12   18 o   49.545   4.7169   23.506   4.4699   32.973   7.8544   18.971   5.4360   56.264   6.9799   42.826   6.3465 13.43806 9.433866 
1 1 1   14   12   20 o   27.565   6.5214   8.2957   4.8174  -6.1134   10.455   12.179   5.4280   21.936   10.134   33.194   8.2109 -11.25771 13.04272 
1 1 1   14   12   22 o   79.194   3.5385   63.308   5.3765   68.743   9.1276   60.421   6.6533   81.471   5.6018   76.917   4.3249 4.553505 7.077085 
1 1 1   14   12   24 o   75.334   4.4403   59.587   6.6595   53.862   8.9307   66.758   9.9947   71.307   6.2621   79.361   6.2970 -8.054085 8.880653 
1 1 1   14   12   26 o   53.744   4.9697   30.069   5.2417   39.319   8.3056   23.945   6.7573   60.461   6.8686   47.028   7.1844 13.43316 9.939458 
1 1 1   14   12   28 o   51.423   5.4598   31.042   5.2453   23.566   7.7227   37.445   7.1466   44.085   9.0697   58.761   6.0810 -14.67610 10.91960 
1 1 1   14   12   30 o   18.529   6.2794  -7.7193   6.8280 -14.1214   9.9678  -2.0595   9.3722   16.793   8.2707   20.266   9.4508 -3.472424 12.55871 
1 1 1   14   12   32 o   20.711   6.0474   3.3261   4.4828   7.9800   5.9934  -2.5834   6.7537   24.498   9.1320   16.923   7.9303 7.575066 12.09470 
1 1 1   14   13    1 o   99.327   2.2256   99.476   4.3676  101.254   5.7755   97.102   6.6752  100.409   2.8760   98.245   3.3972 2.163734 4.451101 
1 1 1   14   13    3 o   64.446   2.8733   39.762   3.5635   49.904   6.1419   34.615   4.3751   70.279   4.3696   58.614   3.7322 11.66549 5.746569 
1 1 1   14   13    5 o   91.026   2.4435   83.419   4.1271   83.509   7.3675   83.378   4.9822   90.942   4.0506   91.110   2.7342 -0.1677017 4.887073 
1 1 1   14   13    7 o  136.113   1.9049  186.730   5.1049  182.974   7.9073  189.413   6.6846  134.875   2.9313  137.352   2.4334 -2.476593 3.809741 
1 1 1   14   13    9 o   46.143   3.6299   22.254   3.1401   19.917   5.3205   23.503   3.8898   44.076   6.0356   48.209   4.0343 -4.133224 7.259769 
1 1 1   14   13   11 o   91.114   2.5183   83.230   4.5604   87.754   6.9137   79.745   6.0677   93.262   3.7066   88.965   3.4102 4.297424 5.036667 
1 1 1   14   13   13 o   49.890   3.3233   24.204   2.7939   27.448   5.9748   23.296   3.1608   51.718   5.7763   48.062   3.2882 3.656246 6.646650 
1 1 1   14   13   15 o   38.457   5.1055   15.513   2.5152   16.087   7.2962   15.436   2.6794   37.834   9.6184   39.080   3.4281 -1.245998 10.21102 
1 1 1   14   13   17 o   77.280   3.3835   60.300   4.9722   62.800   8.5323   59.015   6.1185   78.261   5.4512   76.300   4.0095 1.960945 6.766953 
1 1 1   14   13   19 o   26.919   6.8407   6.9020   4.5278   8.0017   7.7061   6.3221   5.5955   28.559   10.397   25.279   8.8931 3.280655 13.68141 
1 1 1   14   13   21 o   26.401   7.1204   4.9666   5.5379  -0.1680   7.5486   10.951   8.1496   21.319   9.3258   31.484   10.762 -10.16510 14.24076 
1 1 1   14   13   23 o  120.262   2.9416  148.505   6.9105  147.798   10.995  148.966   8.8847  119.692   4.5931  120.832   3.6764 -1.140190 5.883266 
1 1 1   14   13   25 o   47.159   7.0234   29.179   5.6870   20.009   11.397   32.220   6.5624   39.118   12.727   55.200   5.9442 -16.08215 14.04690 
1 1 1   14   13   27 o   36.336   6.5913   16.353   4.7886   18.674   7.3058   14.605   6.3406   38.453   9.5346   34.219   9.1033 4.234135 13.18251 
1 1 1   14   13   29 o   17.389   5.8261  -5.2931   5.5608 -16.3507   10.091  -0.4713   6.6639   16.345   8.1123   18.434   8.3644 -2.088610 11.65214 
1 1 1   14   13   31 o   21.951   6.4145   5.5730   4.4930   4.1087   5.7520   7.8647   7.1957   20.115   8.4465   23.787   9.6560 -3.672167 12.82896 
1 1 1   14   14    0 o   45.638   6.0455   21.502   5.4811   21.502   5.4811   21.502   5.4811   45.638   6.0455   45.638   6.0455 0.000000 0.000000 
1 1 1   14   14    2 o   73.933   2.8154   55.293   3.9950   55.145   6.6532   55.376   4.9960   73.743   4.5111   74.124   3.3700 -0.3818817 5.630866 
1 1 1   14   14    4 f   42.033   4.1811   17.080   3.3743   21.889   5.8591   14.694   4.1275   46.130   6.3507   37.936   5.4401 8.193851 8.362208 
1 1 1   14   14    6 o  135.944   1.9233  185.647   5.1771  186.423   7.9051  185.064   6.8506  136.145   2.9032  135.743   2.5234 0.4020538 3.846534 
1 1 1   14   14    8 o  107.283   2.0807  115.320   4.3599  117.679   6.9916  113.819   5.5771  108.116   3.2334  106.451   2.6195 1.665092 4.161342 
1 1 1   14   14   10 o   29.477   5.3326   9.7678   3.0859   7.4559   5.4028   10.887   3.7594   26.870   8.7630   32.084   6.0793 -5.213627 10.66527 
1 1 1   14   14   12 o   46.474   3.8128   22.158   3.1879   22.114   5.9808   22.176   3.7678   46.188   6.4744   46.761   4.0287 -0.5733643 7.625551 
1 1 1   14   14   14 o   31.953   5.7218   9.2803   2.9160   14.655   7.2600   8.2465   3.1841   36.122   9.8008   27.783   5.9075 8.339228 11.44357 
1 1 1   14   14   16 o   42.606   4.1676   15.009   2.1524   23.965   7.4192   14.186   2.2491   47.697   7.7775   37.515   2.9976 10.18130 8.335132 
1 1 1   14   14   18 o   56.021   4.4867   30.290   4.8077   40.937   8.4525   25.199   5.8453   62.652   6.7456   49.389   5.9176 13.26256 8.973358 
1 1 1   14   14   20 o   26.083   6.5324   6.8523   4.5885   0.5753   7.9254   10.017   5.6277   22.246   9.6426   29.921   8.8153 -7.675041 13.06481 
1 1 1   14   14   22 o   51.158   5.8633   33.488   5.1273   17.114   8.2962   43.607   6.5220   37.535   10.591   64.781   5.0338 -27.24604 11.72666 
1 1 1   14   14   24 o   27.221   6.7981   8.2301   4.8082   3.6083   8.1917   10.659   5.9389   24.179   10.113   30.262   9.0880 -6.083202 13.59624 
1 1 1   14   14   26 o   36.476   6.7984   17.489   5.1337   13.562   7.9300   20.322   6.7355   31.922   10.616   41.030   8.4949 -9.108435 13.59675 
1 1 1   14   14   28 o   19.669   6.1615   1.1450   4.8701  -1.2262   7.4820   2.8882   6.4151   18.851   8.6540   20.487   8.7730 -1.636154 12.32302 
1 1 1   14   14   30 o   33.042   6.1078   16.405   4.5970   23.214   6.2624   8.4500   6.7694   42.252   7.6956   23.833   9.4869 18.41944 12.21570 
1 1 1   14   15    1 o  190.239   1.9055  363.317   7.2444  370.780   10.494  356.522   10.013  192.092   2.7314  188.386   2.6577 3.705368 3.811028 
1 1 1   14   15    3 f   54.409   3.1719   29.770   3.4374   32.445   5.1552   27.628   4.6124   56.583   4.5554   52.235   4.4151 4.348660 6.343877 
1 1 1   14   15    5 o   48.378   4.1673   25.505   3.6814   19.536   6.2143   28.732   4.5695   43.475   7.1469   53.281   4.2881 -9.805721 8.334619 
1 1 1   14   15    7 o  107.440   2.1602  114.976   4.5625  122.717   7.2422  109.881   5.8749  110.352   3.2814  104.528   2.8102 5.823883 4.320300 
1 1 1   14   15    9 o   84.082   2.5492   69.802   4.0818   76.889   7.0736   66.264   4.9978   87.084   4.0613   81.079   3.0821 6.004753 5.098389 
1 1 1   14   15   11 o   85.214   3.2856   75.198   5.4484   79.881   7.0807   68.401   8.5308   88.734   3.9899   81.694   5.2212 7.039581 6.571108 
1 1 1   14   15   13 o   50.725   3.6511   26.270   3.1687   26.409   6.4335   26.225   3.6410   50.518   6.3675   50.932   3.5744 -0.4134636 7.302123 
1 1 1   14   15   15 o   48.353   4.1835   22.856   2.6392   25.975   7.7465   22.446   2.8072   49.529   7.8202   47.177   2.9751 2.351910 8.366979 
1 1 1   14   15   17 o   21.507   6.4015   1.3365   4.4005   2.9661   7.7991   0.5753   5.3300   24.124   9.9639   18.890   8.0398 5.233973 12.80302 
1 1 1   14   15   19 o   23.302   6.5560   3.9572   4.6350  -0.0992   8.0371   5.9785   5.6735   21.909   9.6032   24.695   8.9278 -2.785969 13.11203 
1 1 1   14   15   21 o   43.335   7.0759   0.0000   0.0000  ?   ?    20.314   6.1327  ?   ?    43.335   7.0759      ?      ? 
1 1 1   14   15   23 o   31.908   6.6624   12.421   4.7582   7.6127   7.7297   15.355   6.0378   27.262   10.323   36.554   8.4257 -9.291815 13.32476 
1 1 1   14   15   25 o   43.955   6.0579   23.108   5.1126   22.961   8.0514   23.208   6.6182   42.654   9.6607   45.257   7.3119 -2.603241 12.11583 
1 1 1   14   15   27 o   16.968   5.6182  -3.1294   4.7140  -3.4762   7.3567  -2.8878   6.1402   17.561   8.2377   16.375   7.6416 1.185839 11.23630 
1 1 1   14   15   29 o   23.870   6.5804   8.6894   4.5986   9.8532   6.0943   7.1508   7.0077   25.287   9.2420   22.454   9.3697 2.833599 13.16073 
1 1 1   14   16    0 o   13.109   8.2771   1.0772   4.5095   1.0772   4.5095   1.0772   4.5095   13.109   8.2771   13.109   8.2771 0.000000 0.000000 
1 1 1   14   16    2 o   59.527   3.0591   36.073   3.6278   33.282   5.2117   38.696   5.0531   57.240   4.5525   61.814   4.0873 -4.573654 6.118148 
1 1 1   14   16    4 o   68.913   2.7629   48.094   3.7808   47.940   5.6904   48.216   5.0588   68.763   4.1377   69.063   3.6624 -0.3001556 5.525746 
1 1 1   14   16    6 o   28.573   6.0363   8.2904   3.5745   11.117   6.1451   6.8449   4.3944   31.749   9.1665   25.398   7.8564 6.350616 12.07259 
1 1 1   14   16    8 f  116.803   2.6247  137.574   5.9820  140.742   9.6208  135.577   7.6379  117.741   4.0855  115.864   3.2961 1.876938 5.249349 
1 1 1   14   16   10 o   61.403   3.1620   36.633   3.6999   44.074   6.4992   33.065   4.5003   65.690   4.9469   57.116   3.9396 8.573551 6.323932 
1 1 1   14   16   12 o  101.833   2.3619  107.291   4.4841   97.278   7.7196  112.391   5.5087   97.965   3.9400  105.700   2.6058 -7.735100 4.723746 
1 1 1   14   16   14 o   83.635   2.9745   71.907   3.9073   69.899   8.8504   72.393   4.3546   82.458   5.3666   84.812   2.5672 -2.354515 5.949058 
1 1 1   14   16   16 o   41.887   5.0592   19.474   2.3090   17.856   7.6757   19.635   2.4211   39.634   9.7397   44.141   2.7425 -4.506618 10.11846 
1 1 1   14   16   18 o   42.902   7.0289   21.621   5.2010   19.393   11.093   22.249   5.8884   39.778   12.518   46.025   6.3969 -6.247635 14.05779 
1 1 1   14   16   20 o   44.330   6.1991   22.800   4.9939   21.947   8.9005   23.192   6.0330   42.177   10.564   46.483   6.4894 -4.305866 12.39816 
1 1 1   14   16   22 o   26.241   6.4047   6.8969   4.7265  -1.1124   7.5354   12.092   6.0687   20.296   9.0643   32.185   9.0511 -11.88923 12.80949 
1 1 1   14   16   24 o   22.268   6.3295   3.3678   4.7961  -3.5671   7.5660   8.0263   6.2012   18.373   8.5383   26.164   9.3460 -7.791763 12.65901 
1 1 1   14   16   26 o   20.480   6.2854   1.7529   4.7662   5.6574   7.4215  -0.9880   6.2180   23.370   9.6902   17.590   8.0078 5.779886 12.57079 
1 1 1   14   16   28 o   20.013   6.1147   4.2278   4.4317   3.6588   5.8219   5.0116   6.8336   19.271   8.3075   20.756   8.9746 -1.484619 12.22935 
1 1 1   14   17    1 o  118.325   2.3366  140.518   5.4509  136.347   7.0865  146.562   8.5301  116.276   3.0473  120.375   3.5431 -4.099174 4.673273 
1 1 1   14   17    3 o   34.338   6.3878   13.629   4.3379   15.005   5.2317   10.601   7.7601   37.287   7.2749   31.389   10.502 5.898161 12.77565 
1 1 1   14   17    5 o  140.639   2.2876  199.929   6.3918  202.242   8.5891  197.057   9.5689  141.631   3.0322  139.646   3.4261 1.984756 4.575213 
1 1 1   14   17    7 o   88.333   3.3761   82.218   4.9915   74.566   10.181   84.640   5.7270   85.050   5.9853   91.615   3.1256 -6.565598 6.752274 
1 1 1   14   17    9 o   48.918   4.0033   24.732   3.6832   24.180   6.3537   25.012   4.5203   48.271   6.5812   49.565   4.5599 -1.294220 8.006573 
1 1 1   14   17   11 o  133.937   2.3694  179.235   5.7726  186.582   10.769  176.273   6.8380  135.542   3.9724  132.332   2.5837 3.210556 4.738732 
1 1 1   14   17   13 o   64.239   3.8759   48.580   3.9156   32.055   7.8662   54.023   4.5146   55.307   7.1114   73.171   3.0850 -17.86448 7.751742 
1 1 1   14   17   15 o   42.069   5.0935   17.062   3.1013   22.312   7.9573   16.121   3.3675   44.400   9.2640   39.737   4.2373 4.662769 10.18706 
1 1 1   14   17   17 o   47.588   6.7404   29.240   5.2761   19.167   10.799   32.398   6.0471   39.335   12.346   55.841   5.4146 -16.50520 13.48077 
1 1 1   14   17   19 o   60.309   6.5180   45.336   5.6815   36.301   12.608   47.638   6.3643   52.932   12.159   67.687   4.7013 -14.75459 13.03592 
1 1 1   14   17   21 o   30.731   6.9421   11.294   4.8159   9.3099   8.0083   12.418   6.0277   28.928   10.592   32.533   8.9765 -3.604649 13.88424 
1 1 1   14   17   23 o   20.826   6.1945   1.1362   4.7392  -4.5116   6.9809   5.9643   6.4545   17.314   8.1042   24.338   9.3706 -7.024794 12.38895 
1 1 1   14   17   25 o   20.440   6.2355   0.4250   4.8608   7.6490   7.4589  -4.9075   6.4085   25.123   9.9716   15.757   7.4896 9.366004 12.47105 
1 1 1   14   17   27 o   22.464   6.1507   3.9242   4.5298  -3.5191   5.9132   14.495   7.0469   14.996   7.1531   29.932   10.008 -14.93606 12.30139 
1 1 1   14   18    0 o  107.077   3.8754  115.834   8.2755  115.834   8.2755  115.834   8.2755  107.077   3.8754  107.077   3.8754 0.000000 0.000000 
1 1 1   14   18    2 o   52.768   3.6240   28.503   3.7927   33.341   5.4522   23.967   5.2794   57.190   4.7667   48.345   5.4602 8.845291 7.248099 
1 1 1   14   18    4 o   27.705   6.2891   8.1453   3.9666   8.9742   5.4784   7.2318   5.7508   28.797   8.7449   26.614   9.0408 2.182987 12.57815 
1 1 1   14   18    6 o   58.611   4.1102   37.267   4.3363   30.845   7.6899   40.261   5.2508   54.280   7.0836   62.942   4.1712 -8.662037 8.220432 
1 1 1   14   18    8 o   20.816   5.9742   2.4706   3.6508   2.4812   6.5836   2.4660   4.3872   22.278   9.1715   19.353   7.6582 2.924845 11.94840 
1 1 1   14   18   10 o   72.186   3.0989   52.516   4.2229   54.681   7.3559   51.452   5.1575   73.080   5.0328   71.292   3.6172 1.788162 6.197808 
1 1 1   14   18   12 o   66.023   3.8037   47.821   4.2895   39.128   8.2228   51.071   5.0278   61.065   6.7328   70.981   3.5417 -9.915791 7.607464 
1 1 1   14   18   14 o   57.158   4.0155   33.537   3.7474   34.698   8.1527   33.226   4.2196   57.149   7.1328   57.167   3.6906 -0.1778412E-01 8.031075 
1 1 1   14   18   16 o   30.595   6.6394   8.0903   2.4413   14.330   10.905   7.7611   2.5049   34.199   12.376   26.991   4.8133 7.207798 13.27883 
1 1 1   14   18   18 o   68.920   5.6569   49.893   5.9645   57.260   14.264   48.331   6.5661   69.662   10.238   68.177   4.8155 1.485069 11.31386 
1 1 1   14   18   20 o   22.861   6.5604   2.8461   4.6193   8.4326   7.7576  -0.2228   5.7498   27.489   10.361   18.233   8.0500 9.256586 13.12074 
1 1 1   14   18   22 o   37.804   6.6774   17.048   4.9416   18.419   7.9546   16.186   6.3060   38.550   10.169   37.057   8.6564 1.492775 13.35471 
1 1 1   14   18   24 o   25.300   7.3498   7.5545   5.8383   7.9052   7.1877   6.8746   10.009   25.268   9.8553   25.333   10.906 -0.6466675E-01 14.69952 
1 1 1   14   18   26 o   32.842   7.9373   18.124   6.4962   12.229   8.7119   25.507   9.7495   27.136   10.775   38.549   11.658 -11.41250 15.87453 
1 1 1   14   19    1 o   64.034   3.6431   42.310   4.5236   41.020   7.2862   43.118   5.7704   63.026   5.7803   65.042   4.4359 -2.016010 7.286255 
1 1 1   14   19    3 o   19.719   5.6857   0.8700   3.6687   4.8298   5.5985  -2.1101   4.8568   23.532   8.8152   15.907   7.1832 7.625282 11.37132 
1 1 1   14   19    5 o   47.505   4.3801   23.487   4.1002   22.709   6.2971   24.060   5.4023   46.665   6.7472   48.346   5.5871 -1.681252 8.760150 
1 1 1   14   19    7 o   70.227   3.2918   53.192   4.3546   38.453   6.7414   63.745   5.7043   61.111   5.5157   79.342   3.5947 -18.23136 6.583682 
1 1 1   14   19    9 o   34.729   5.8204   14.361   3.9902   9.0902   6.9753   16.924   4.8648   29.126   9.9569   40.332   6.0309 -11.20588 11.64090 
1 1 1   14   19   11 o  111.493   2.4442  129.697   5.1628  113.963   8.5202  138.826   6.4899  105.710   4.0300  117.277   2.7669 -11.56757 4.888426 
1 1 1   14   19   13 o   56.154   4.6383   34.453   4.9397   29.703   8.0241   37.351   6.2682   52.351   7.6638   59.958   5.2272 -7.606617 9.276687 
1 1 1   14   19   15 o   35.737   6.4405   18.530   3.8371   4.2767   12.520   20.008   4.0311   27.568   12.035   43.906   4.5906 -16.33785 12.88107 
1 1 1   14   19   17 o   62.227   3.8357   40.999   2.6520   39.824   8.9124   41.113   2.7778   60.572   7.3568   63.882   2.1742 -3.309486 7.671369 
1 1 1   14   19   19 o   50.864   5.4493   30.852   5.0724   25.756   8.1390   34.089   6.4861   45.649   9.2376   56.078   5.7832 -10.42874 10.89850 
1 1 1   14   19   21 o   18.345   5.8368  -2.8206   4.9349 -11.5364   7.7390   3.1518   6.4063   15.352   7.5132   21.337   8.9346 -5.984524 11.67370 
1 1 1   14   19   23 o   29.022   10.274   12.108   7.4793   12.108   7.4793  ?   ?    29.022   10.274  ?   ?       ?      ? 
1 1 1   14   19   25 o   24.812   7.1384   6.6450   5.4501   14.487   9.2281   2.4446   6.7538   29.731   11.273   19.894   8.7610 9.836430 14.27670 
1 1 1   14   20    0 o   19.073   10.427   5.5641   5.5893   5.5641   5.5893   5.5641   5.5893   19.073   10.427   19.073   10.427 0.000000 0.000000 
1 1 1   14   20    2 o   33.145   6.1327   10.957   4.1367   18.607   6.9713   6.7991   5.1393   40.783   8.7974   25.506   8.5466 15.27750 12.26534 
1 1 1   14   20    4 o   27.528   6.2663   8.2530   3.9364   7.2692   5.8575   9.0633   5.3156   26.431   9.1179   28.625   8.5983 -2.193338 12.53262 
1 1 1   14   20    6 o   33.601   5.9995   12.413   3.9744   14.567   6.3184   11.002   5.1126   35.838   8.8550   31.364   8.0972 4.474888 11.99899 
1 1 1   14   20    8 o   23.740   6.2002   5.1477   3.7703   6.0992   6.2920   4.6147   4.7095   25.266   9.3689   22.214   8.1238 3.051540 12.40045 
1 1 1   14   20   10 o   20.378   5.5525   2.3004   3.7905  -7.8648   6.9385   6.6247   4.5255   16.059   7.6811   24.697   8.0200 -8.638359 11.10495 
1 1 1   14   20   12 o   40.964   7.1256   15.676   4.2112   28.806   12.058   13.852   4.4942   46.510   12.636   35.418   6.5906 11.09232 14.25113 
1 1 1   14   20   14 o   42.376   5.4672   20.158   3.7680   19.665   7.8680   20.305   4.2922   40.545   9.7977   44.208   4.8546 -3.662964 10.93446 
1 1 1   14   20   16 o   36.987   5.7495   15.219   3.4015   16.369   7.8825   14.956   3.7707   36.189   10.360   37.784   4.9897 -1.595589 11.49907 
1 1 1   14   20   18 o   69.011   6.6806   0.0000   0.0000  ?   ?    52.059   9.2207  ?   ?    69.011   6.6806      ?      ? 
1 1 1   14   20   20 o   35.451   6.7971   16.262   5.2061   25.161   8.0165   9.7715   6.8462   43.829   9.4160   27.073   9.8052 16.75628 13.59419 
1 1 1   14   20   22 o   26.675   6.7025   9.8934   5.0534   17.526   7.3412   3.0193   6.9668   33.503   10.113   19.846   8.7990 13.65678 13.40495 
1 1 1   14   21    1 o   29.813   6.3487   10.030   4.1067   9.1262   5.9025   10.879   5.7175   28.643   9.1452   30.983   8.8086 -2.339712 12.69748 
1 1 1   14   21    3 o   17.862   5.5381  -1.1064   3.9223  -4.3262   5.6857   1.8171   5.4179   15.813   7.3692   19.911   8.2691 -4.097483 11.07625 
1 1 1   14   21    5 o   56.177   3.9545   33.093   4.3838   32.295   6.7148   33.686   5.7874   55.371   6.0635   56.983   5.0781 -1.612453 7.909067 
1 1 1   14   21    7 o   37.170   6.7538   14.679   4.4686   20.657   9.2460   12.857   5.1044   40.696   11.069   33.643   7.7420 7.053196 13.50755 
1 1 1   14   21    9 o   50.669   5.8195   31.200   4.5660   25.016   9.4682   33.074   5.2121   44.901   10.684   56.437   4.6176 -11.53575 11.63897 
1 1 1   14   21   11 o   40.588   5.8074   18.931   4.3685   17.474   7.5147   19.675   5.3689   38.183   9.7936   42.993   6.2439 -4.810192 11.61470 
1 1 1   14   21   13 o   17.761   5.6134  -1.3261   4.1497  -6.2266   7.1660   1.1462   5.0899   16.956   7.9989   18.566   7.8777 -1.609297 11.22675 
1 1 1   14   21   15 o   36.105   5.5828   16.850   3.2718   12.483   7.4004   17.911   3.6477   30.896   10.256   41.315   4.4146 -10.41832 11.16555 
1 1 1   14   21   17 o   38.115   5.4720   21.439   2.5113   10.410   7.9781   22.652   2.6458   29.055   10.579   47.175   2.8043 -18.12053 10.94399 
1 1 1   14   21   19 o   33.284   8.0068   16.066   6.2030   14.133   7.7821   19.435   10.272   31.520   10.517   35.047   12.076 -3.527182 16.01369 
1 1 1   14   21   21 o   29.160   6.6080   13.343   4.9432   6.3334   6.9866   20.369   6.9947   21.668   9.2131   36.652   9.4752 -14.98310 13.21593 
1 1 1   14   22    0 o   56.760   7.4381   35.369   8.2137   35.369   8.2137   35.369   8.2137   56.760   7.4381   56.760   7.4381 0.000000 0.000000 
1 1 1   14   22    2 o   15.939   5.3377  -6.0903   4.5667  -3.9156   6.0928  -8.8784   6.8987   16.480   7.6599   15.399   7.4357 1.080932 10.67540 
1 1 1   14   22    4 o   62.548   4.1013   41.850   5.0408   44.047   6.6682   38.919   7.7003   64.861   5.1404   60.234   6.3920 4.626343 8.202503 
1 1 1   14   22    6 o   36.813   6.2083   15.800   4.5087   15.350   6.2108   16.302   6.5556   36.313   8.6609   37.313   8.8972 -1.000156 12.41663 
1 1 1   14   22    8 o   22.653   5.9388   4.6707   3.8314   0.2441   6.1791   7.4356   4.8835   19.445   8.4723   25.862   8.3246 -6.417126 11.87766 
1 1 1   14   22   10 o   51.968   4.9540   33.340   4.2346   20.859   7.3230   39.610   5.1905   42.012   8.9780   61.924   4.1910 -19.91138 9.907994 
1 1 1   14   22   12 o   37.298   5.8429   16.668   3.8979   16.315   7.5489   16.796   4.5517   35.253   10.154   39.344   5.7845 -4.091064 11.68576 
1 1 1   14   22   14 o   29.092   6.4796   8.9390   3.9232   13.765   7.3016   6.9804   4.6516   33.324   10.091   24.860   8.1310 8.464184 12.95916 
1 1 1   14   22   16 f   31.756   5.5555   13.300   3.1167   10.039   7.1852   14.056   3.4591   27.326   10.030   36.185   4.7797 -8.859650 11.11097 
1 1 1   14   22   18 o   24.310   5.0688   7.2952   2.0063   5.9239   6.9849   7.4185   2.0946   22.263   9.3263   26.357   3.9736 -4.093559 10.13751 
1 1 1   14   22   20 o   28.367   6.3939   10.080   5.0059   0.6910   7.0242   19.771   7.1358   18.986   8.6027   37.749   9.4615 -18.76295 12.78779 
1 1 1   14   23    1 o   27.181   6.2226   8.0791   4.0024   11.429   5.7999   5.0334   5.5302   31.277   8.8654   23.085   8.7342 8.191557 12.44511 
1 1 1   14   23    3 o   22.928   6.1904   4.8235   4.0047   3.3116   5.7548   6.2431   5.5764   21.413   8.6585   24.443   8.8495 -3.029898 12.38083 
1 1 1   14   23    5 o   27.011   5.9485   7.0333   4.0143   14.771   6.1725   1.3616   5.2845   35.163   8.7915   18.859   8.0154 16.30351 11.89695 
1 1 1   14   23    7 o   22.613   6.1195   5.1339   4.0189   2.1076   6.2882   7.2237   5.2255   20.351   8.6993   24.874   8.6089 -4.523434 12.23893 
1 1 1   14   23    9 o   19.941   5.9717   0.7915   3.9815   5.6750   6.8604  -1.6888   4.8892   24.151   9.5703   15.731   7.1453 8.419800 11.94341 
1 1 1   14   23   11 f   20.553   5.9309   3.0952   3.7993  -0.1010   7.0330   4.4122   4.5147   19.897   8.8287   21.209   7.9218 -1.312183 11.86175 
1 1 1   14   23   13 o   24.574   6.5482   7.3378   4.2827   7.9291   7.1102   7.0011   5.3651   25.200   9.8075   23.948   8.6793 1.251701 13.09645 
1 1 1   14   23   15 o   12.705   4.4268  -5.5952   3.0479  -7.4291   6.7429  -5.1243   3.4169   14.940   7.2393   10.469   5.0971 4.471373 8.853678 
1 1 1   14   23   17 o   46.591   3.3183   0.0000   0.0000  ?   ?    22.882   3.0921  ?   ?    46.591   3.3183      ?      ? 
1 1 1   14   24    0 o   10.808   7.5287  -3.7379   5.5727  -3.7379   5.5727  -3.7379   5.5727   10.808   7.5287   10.808   7.5287 0.000000 0.000000 
1 1 1   14   24    2 o   18.298   5.6584   0.1984   3.9492  -0.5215   5.6369   0.8924   5.5346   17.822   7.9063   18.774   8.0968 -0.9528332 11.31671 
1 1 1   14   24    4 o   26.430   6.4108   7.8947   4.0812   8.5633   6.0451   7.3348   5.5323   27.255   9.2693   25.605   8.8585 1.649576 12.82153 
1 1 1   14   24    6 o   17.070   5.5224  -2.4022   4.2509  -2.8184   6.1576  -2.0233   5.8756   17.034   7.8329   17.106   7.7866 -0.7177734E-01 11.04470 
1 1 1   14   24    8 o   21.019   6.5421   2.3660   4.9853   0.2644   9.7834   3.1031   5.7940   21.777   9.9547   20.262   8.4913 1.515230 13.08422 
1 1 1   14   24   10 o   33.497   5.6159   15.720   4.0955   6.3999   6.9739   20.626   5.0600   23.856   9.5789   43.138   5.8650 -19.28214 11.23175 
1 1 1   14   24   12 o   22.472   6.2515   5.7045   3.8829   7.4411   6.9753   4.9248   4.6740   24.116   9.6204   20.829   7.9858 3.286680 12.50304 
1 1 1   14   24   14 o   26.405   5.9717   6.9461   3.1165   18.298   6.9578   4.0970   3.4858   34.259   9.7099   18.551   6.9545 15.70880 11.94346 
1 1 1   14   25    1 o   19.568   5.5821   0.2575   4.0077   8.3923   5.7927  -7.2115   5.5506   25.656   9.0462   13.479   6.5428 12.17703 11.16429 
1 1 1   14   25    3 o   20.931   5.7266   2.2490   3.9713   9.5340   5.8197  -4.0995   5.4328   27.108   9.0948   14.754   6.9615 12.35407 11.45322 
1 1 1   14   25    5 o   20.178   5.6612   2.8092   3.8724  -3.1617   5.8738   7.3994   5.1501   15.884   7.4348   24.472   8.5392 -8.587635 11.32234 
1 1 1   14   25    7 o   19.216   5.8945   2.1051   4.0326   3.1007   6.7931   1.5633   5.0111   20.639   8.9364   17.792   7.6891 2.846720 11.78903 
1 1 1   14   25    9 o   15.236   5.1429  -4.9610   3.8350   2.9656   7.0019  -8.3578   4.5836   19.439   8.7081   11.032   5.4743 8.407247 10.28583 
1 1 1   14   25   11 o   23.994   6.2768   8.2214   4.0644   5.9720   7.1570   9.2921   4.9379   22.075   9.3528   25.912   8.3738 -3.837297 12.55370 
1 1 1   14   26    0 o   24.270   11.030   10.811   5.7520   10.811   5.7520   10.811   5.7520   24.270   11.030   24.270   11.030 0.000000 0.000000 
1 1 1   14   26    2 o   27.260   6.3593   11.416   4.0802   13.383   5.8274   9.5237   5.7147   29.635   9.0231   24.884   8.9636 4.751478 12.71858 
1 1 1   14   26    4 o   23.334   5.3461   4.4954   3.9431   15.601   5.6798  -5.8358   5.4783   33.308   8.4974   13.361   6.4899 19.94698 10.69226 
1 1 1   14   26    6 o   23.420   6.1569   7.0744   3.8896   9.4581   5.7813   5.1031   5.2575   25.885   9.0459   20.955   8.3546 4.929426 12.31373 
1 1 1   15    0    1 o   86.682   2.3991   75.376   4.1522   75.376   4.1522   75.376   4.1522   86.682   2.3991   86.682   2.3991 0.000000 0.000000 
1 1 1   15    0    3 o  116.521   2.3584  136.049   5.4910  136.049   5.4910  136.049   5.4910  116.521   2.3584  116.521   2.3584 0.000000 0.000000 
1 1 1   15    0    5 o   19.777   8.1374   5.5213   3.1695   5.5213   3.1695   5.5213   3.1695   19.777   8.1374   19.777   8.1374 0.000000 0.000000 
1 1 1   15    0    7 o  178.478   2.1447  318.920   7.6530  318.920   7.6530  318.920   7.6530  178.478   2.1447  178.478   2.1447 0.000000 0.000000 
1 1 1   15    0    9 o   68.711   2.8782   47.539   3.9403   47.539   3.9403   47.539   3.9403   68.711   2.8782   68.711   2.8782 0.000000 0.000000 
1 1 1   15    0   11 o  162.116   2.6159  263.383   8.4767  263.383   8.4767  263.383   8.4767  162.116   2.6159  162.116   2.6159 0.000000 0.000000 
1 1 1   15    0   13 o   28.149   7.9256   9.6743   3.8588   9.6743   3.8588   9.6743   3.8588   28.149   7.9256   28.149   7.9256 0.000000 0.000000 
1 1 1   15    0   15 o   29.222   6.7067   9.8610   3.4083   9.8610   3.4083   9.8610   3.4083   29.222   6.7067   29.222   6.7067 0.000000 0.000000 
1 1 1   15    0   17 o  204.168   2.3664  417.789   9.6601  417.789   9.6601  417.789   9.6601  204.168   2.3664  204.168   2.3664 0.000000 0.000000 
1 1 1   15    0   19 o   37.766   5.9015   15.194   4.2059   15.194   4.2059   15.194   4.2059   37.766   5.9015   37.766   5.9015 0.000000 0.000000 
1 1 1   15    0   21 f   11.550   7.6888  -0.7651   4.5733  -0.7651   4.5733  -0.7651   4.5733   11.550   7.6888   11.550   7.6888 0.000000 0.000000 
1 1 1   15    0   23 o   30.658   8.1058   11.376   4.2836   11.376   4.2836   11.376   4.2836   30.658   8.1058   30.658   8.1058 0.000000 0.000000 
1 1 1   15    0   25 o   16.507   9.1168   4.0638   4.3182   4.0638   4.3182   4.0638   4.3182   16.507   9.1168   16.507   9.1168 0.000000 0.000000 
1 1 1   15    0   27 o   88.140   3.7188   78.927   6.5303   78.927   6.5303   78.927   6.5303   88.140   3.7188   88.140   3.7188 0.000000 0.000000 
1 1 1   15    0   29 o   13.795   8.4679   2.0587   4.4007   2.0587   4.4007   2.0587   4.4007   13.795   8.4679   13.795   8.4679 0.000000 0.000000 
1 1 1   15    0   31 o   41.089   6.3265   18.307   4.9266   18.307   4.9266   18.307   4.9266   41.089   6.3265   41.089   6.3265 0.000000 0.000000 
1 1 1   15    0   33 o   8.1502   5.9009  -6.4333   4.5635  -6.4333   4.5635  -6.4333   4.5635   8.1502   5.9009   8.1502   5.9009 0.000000 0.000000 
1 1 1   15    1    0 o  167.017   2.0790  279.260   6.9422  279.260   6.9422  279.260   6.9422  167.017   2.0790  167.017   2.0790 0.000000 0.000000 
1 1 1   15    1    2 o  105.289   1.6732  111.456   3.5013  106.902   5.1897  115.261   4.7435  103.296   2.5121  107.281   2.2108 -3.985222 3.346327 
1 1 1   15    1    4 o  105.022   1.5716  110.428   3.3006  108.254   4.6297  112.675   4.7068  103.971   2.2264  106.073   2.2187 -2.102409 3.143159 
1 1 1   15    1    6 o   70.985   1.9253   50.545   2.7305   48.102   3.8733   52.957   3.8499   69.275   2.7956   72.696   2.6480 -3.420624 3.850590 
1 1 1   15    1    8 o  127.171   1.9615  162.070   4.6155  161.876   5.5566  162.501   8.2893  127.117   2.1856  127.224   3.2577 -0.1067734 3.922981 
1 1 1   15    1   10 o  143.384   1.5088  205.903   4.3252  208.528   6.2115  203.432   6.0263  144.268   2.1528  142.499   2.1145 1.768982 3.017544 
1 1 1   15    1   12 o   62.960   2.2647   39.824   2.8505   40.655   4.0008   38.966   4.0623   63.633   3.1436   62.288   3.2609 1.345509 4.529455 
1 1 1   15    1   14 o   55.405   2.6206   31.067   2.8220   30.281   4.5324   31.564   3.6064   54.781   4.1368   56.029   3.2183 -1.247768 5.241275 
1 1 1   15    1   16 o   88.625   2.1630   78.396   3.7448   82.138   6.0370   76.055   4.7744   90.272   3.3438   86.978   2.7446 3.294930 4.325939 
1 1 1   15    1   18 o  114.444   1.8070  131.363   4.1012  132.915   6.2325  130.178   5.4466  115.009   2.7096  113.880   2.3914 1.128937 3.613916 
1 1 1   15    1   20 o   74.069   2.5181   54.498   3.6908   48.924   4.8107   62.473   5.7541   69.572   3.4574   78.566   3.6619 -8.994202 5.036211 
1 1 1   15    1   22 o   25.751   5.4277   7.0889   3.0082   7.4769   4.2418   6.6964   4.2667   26.363   7.6171   25.139   7.7343 1.224068 10.85539 
1 1 1   15    1   24 o   25.576   5.4646   6.9956   3.0305   6.5337   4.2217   7.4868   4.3530   24.809   7.7058   26.342   7.7504 -1.533241 10.92919 
1 1 1   15    1   26 o   43.295   3.8572   19.395   3.3256   17.075   4.6021   21.929   4.8111   40.527   5.6779   46.062   5.2224 -5.535412 7.714343 
1 1 1   15    1   28 o   41.889   4.2167   19.086   3.3298   24.603   4.7579   13.791   4.6616   48.572   4.8977   35.206   6.8655 13.36686 8.433409 
1 1 1   15    1   30 o   60.851   2.9907   38.753   3.6265   41.943   5.0911   35.467   5.1669   63.531   4.0068   58.171   4.4411 5.359779 5.981468 
1 1 1   15    1   32 o   72.324   2.7750   55.038   3.9988   60.039   5.6386   49.979   5.6719   75.812   3.7188   68.836   4.1199 6.975945 5.550047 
1 1 1   15    1   34 o   27.816   5.2784   10.275   3.3289   14.895   4.5670   5.0382   4.8626   34.959   6.7735   20.673   8.0973 14.28602 10.55683 
1 1 1   15    2    1 o  177.341   1.6152  313.366   5.6617  325.282   8.7718  304.858   7.4125  180.197   2.4340  174.485   2.1241 5.712296 3.230469 
1 1 1   15    2    3 o  215.680   1.5842  465.841   6.8336  464.150   9.6198  467.564   9.7092  215.286   2.2342  216.075   2.2467 -0.7884827 3.168498 
1 1 1   15    2    5 o   53.762   2.3824   29.197   2.5332   24.156   3.5749   34.280   3.5901   49.054   3.6438   58.469   3.0701 -9.415398 4.764736 
1 1 1   15    2    7 o   20.889   5.3347   3.7843   2.7281   4.1537   3.2577   2.9170   4.9918   20.658   6.8045   21.120   8.2180 -0.4622803 10.66945 
1 1 1   15    2    9 o  299.294   2.0362  898.670   12.046  899.648   18.506  897.950   15.868  299.358   3.0909  299.229   2.6514 0.1290894 4.072330 
1 1 1   15    2   11 o   41.396   3.1665   17.285   2.6157   18.773   3.7244   15.837   3.6743   43.167   4.3140   39.625   4.6364 3.541801 6.333008 
1 1 1   15    2   13 o   95.758   1.7133   92.200   3.2633   89.317   4.8328   94.616   4.4242   94.362   2.5608   97.153   2.2769 -2.790260 3.426650 
1 1 1   15    2   15 o   25.065   4.6976   6.7786   2.4080   5.5731   3.6401   7.7165   3.2109   23.187   7.1459   26.943   6.0997 -3.756119 9.395240 
1 1 1   15    2   17 o   56.928   3.0526   33.352   3.3435   30.639   5.4093   35.029   4.2532   54.920   4.9247   58.936   3.6084 -4.015491 6.105147 
1 1 1   15    2   19 o   71.634   3.1396   51.533   4.0803   53.553   7.6372   50.726   4.8269   72.375   5.2761   70.893   3.4043 1.481636 6.279107 
1 1 1   15    2   21 o   72.715   4.5100   55.467   5.2905   53.497   11.493   55.996   5.9595   71.123   8.0796   74.306   4.0101 -3.182442 9.019991 
1 1 1   15    2   23 o   55.555   4.1466   32.388   4.1014   30.801   7.7126   33.013   4.8430   54.159   7.1204   56.951   4.2519 -2.791901 8.293268 
1 1 1   15    2   25 o   80.432   3.2064   65.292   4.6927   68.427   8.7495   64.026   5.5600   81.397   5.3746   79.467   3.4983 1.930550 6.412817 
1 1 1   15    2   27 o   64.084   4.9201   39.112   5.2072   54.344   11.856   35.472   5.7962   69.760   8.4975   58.407   4.9619 11.35259 9.840137 
1 1 1   15    2   29 o   72.567   2.6597   53.903   3.8488   54.482   5.2639   53.237   5.6417   73.053   3.6028   72.081   3.9135 0.9722519 5.319325 
1 1 1   15    2   31 f  102.018   2.5603  106.939   5.2085  109.642   7.1563  103.895   7.5952  103.504   3.4570  100.532   3.7775 2.972595 5.120591 
1 1 1   15    2   33 o   38.401   4.3852   17.137   3.3599   16.358   4.5639   18.059   4.9644   37.563   6.0750   39.240   6.3257 -1.677353 8.770452 
1 1 1   15    3    0 o  102.974   2.2572  106.267   4.6437  106.267   4.6437  106.267   4.6437  102.974   2.2572  102.974   2.2572 0.000000 0.000000 
1 1 1   15    3    2 o   29.027   4.3356   8.8114   2.4318   8.5327   3.2939   9.1454   3.6053   28.538   5.9648   29.516   6.2937 -0.9779358 8.671154 
1 1 1   15    3    4 o  181.340   1.6097  328.189   5.7972  320.073   7.7111  338.738   8.7916  178.785   2.1565  183.895   2.3904 -5.110672 3.219406 
1 1 1   15    3    6 o   68.268   2.1254   46.961   2.8840   49.092   3.9235   44.457   4.2536   69.974   2.8036   66.563   3.1952 3.410904 4.250813 
1 1 1   15    3    8 o  116.233   1.5549  135.476   3.6080  133.377   5.2420  137.366   4.9736  115.369   2.2719  117.097   2.1237 -1.728065 3.109886 
1 1 1   15    3   10 o   83.844   1.9683   70.686   3.2788   68.970   4.8940   72.083   4.4166   82.902   2.9517   84.786   2.6046 -1.883171 3.936525 
1 1 1   15    3   12 o  151.495   1.7086  231.352   4.9982  225.148   8.1600  235.077   6.3231  149.809   2.7235  153.181   2.0639 -3.371857 3.417169 
1 1 1   15    3   14 f   31.328   4.4018   8.8952   2.6005   15.441   4.6805   5.9726   3.1276   38.896   6.0168   23.760   6.4267 15.13609 8.803630 
1 1 1   15    3   16 o   58.024   2.4469   34.245   2.8018   31.869   4.2365   36.091   3.7353   56.174   3.7708   59.873   3.1194 -3.698544 4.893815 
1 1 1   15    3   18 o   51.255   2.9363   26.537   2.9590   26.863   4.6418   26.314   3.8404   51.465   4.5097   51.045   3.7618 0.4198532 5.872656 
1 1 1   15    3   20 o  110.798   2.2426  123.942   4.8829  124.178   6.3464  123.599   7.6442  111.022   2.8582  110.574   3.4566 0.4481506 4.485227 
1 1 1   15    3   22 o  123.016   1.9755  152.410   4.8585  157.127   6.8707  147.693   6.8712  124.933   2.7498  121.099   2.8370 3.834274 3.950919 
1 1 1   15    3   24 o  168.391   1.9705  285.763   6.6328  297.009   9.3931  274.577   9.3674  171.720   2.7350  165.063   2.8375 6.657242 3.941023 
1 1 1   15    3   26 o   31.393   5.2587   11.006   3.2587   12.257   4.4813   9.6015   4.7473   33.464   6.9297   29.322   7.9117 4.141216 10.51737 
1 1 1   15    3   28 o   41.754   4.0203   18.371   3.3498   17.882   4.5650   18.942   4.9309   41.208   5.5390   42.299   5.8286 -1.090435 8.040689 
1 1 1   15    3   30 o  111.687   2.1766  127.609   4.8501  125.884   6.6142  129.616   7.1334  110.953   2.9806  112.421   3.1726 -1.467751 4.353112 
1 1 1   15    3   32 o   52.142   5.0597   31.636   5.2594   29.895   7.5576   33.271   7.3237   50.392   7.4988   53.892   6.7948 -3.500534 10.11936 
1 1 1   15    3   34 o   32.830   5.0788   13.762   3.3176   17.083   4.4165   9.4611   5.0259   38.974   5.6660   26.687   8.4305 12.28763 10.15762 
1 1 1   15    4    1 o  114.973   1.5591  132.149   3.5816  124.626   4.9590  140.353   5.1783  111.556   2.2227  118.389   2.1870 -6.832336 3.118182 
1 1 1   15    4    3 o   25.103   4.6856   6.4868   2.4256   4.6925   3.3044   8.5833   3.5718   21.642   6.8358   28.564   6.4104 -6.922733 9.371291 
1 1 1   15    4    5 o  137.222   2.1633  190.969   5.1590  193.140   5.9858  184.698   10.173  138.865   2.1553  135.579   3.7517 3.285828 4.326663 
1 1 1   15    4    7 o   43.438   2.7878   19.142   2.3924   17.834   3.6041   20.172   3.1989   42.077   4.2827   44.799   3.5703 -2.721836 5.575664 
1 1 1   15    4    9 o  107.542   1.7940  116.172   3.8458  113.006   5.6286  118.944   5.2671  106.153   2.6512  108.932   2.4176 -2.779289 3.587963 
1 1 1   15    4   11 o  105.804   1.8131  112.896   3.6393  110.182   6.1850  114.334   4.5010  104.779   2.9515  106.829   2.1066 -2.050262 3.626171 
1 1 1   15    4   13 o   18.544   4.6796   2.8261   2.3576   0.0713   3.7079   4.6957   3.0546   15.714   6.6974   21.375   6.5376 -5.661195 9.359262 
1 1 1   15    4   15 f   48.503   3.0154   24.219   2.7786   22.512   4.6395   25.173   3.4696   47.045   4.9309   49.961   3.4723 -2.915604 6.030833 
1 1 1   15    4   17 o   19.771   5.1440   3.2615   2.6884   2.7203   3.7781   3.8167   3.8263   18.966   7.2064   20.575   7.3422 -1.608374 10.28792 
1 1 1   15    4   19 o   27.673   5.3985   8.2194   3.1192   10.147   4.5392   6.4951   4.2936   30.525   7.4829   24.821   7.7835 5.703966 10.79701 
1 1 1   15    4   21 o  102.324   2.3057  106.443   4.6657   99.552   7.0092  111.925   6.2521   99.248   3.5311  105.399   2.9659 -6.151138 4.611447 
1 1 1   15    4   23 o   80.544   2.4226   65.591   3.9022   64.503   5.4771   66.712   5.5609   79.865   3.4290   81.223   3.4232 -1.357315 4.845242 
1 1 1   15    4   25 o   40.476   3.9843   17.167   3.1928   18.812   4.3756   15.293   4.6692   42.699   5.1237   38.254   6.1029 4.445324 7.968576 
1 1 1   15    4   27 o   58.790   5.6313   42.735   4.8468   45.972   5.4955   31.404   10.283   66.813   4.1126   50.767   10.485 16.04650 11.26260 
1 1 1   15    4   29 o   51.582   4.1370   27.278   3.9025   25.839   4.6147   30.893   7.3123   49.854   4.6282   53.309   6.8584 -3.455589 8.273957 
1 1 1   15    4   31 o   20.797   5.8443   3.1318   3.6555   0.7770   4.7065   6.7119   5.8033   17.255   7.4542   24.340   9.0032 -7.084921 11.68861 
1 1 1   15    4   33 o   51.940   3.3257   29.084   3.3626   25.632   4.2114   35.154   5.5852   48.225   4.3664   55.655   5.0176 -7.430473 6.651477 
1 1 1   15    5    0 o  161.575   2.1504  261.394   6.9464  261.394   6.9464  261.394   6.9464  161.575   2.1504  161.575   2.1504 0.000000 0.000000 
1 1 1   15    5    2 o  286.967   1.8335  825.317   10.523  825.046   14.938  825.584   14.824  286.918   2.6033  287.017   2.5825 -0.9860229E-01 3.666914 
1 1 1   15    5    4 o  128.254   1.9729  166.109   4.7206  168.217   5.7436  161.720   8.2871  129.583   2.2162  126.924   3.2646 2.659050 3.945749 
1 1 1   15    5    6 o   92.851   1.8246   86.211   3.3825   82.590   4.6215   90.389   4.9641   90.761   2.5460   94.942   2.6143 -4.181770 3.649182 
1 1 1   15    5    8 f   52.326   2.7781   27.274   2.8475   35.851   4.2586   20.338   3.8294   59.721   3.5654   44.931   4.2614 14.78991 5.556212 
1 1 1   15    5   10 o   75.115   2.4151   57.650   3.1654   54.717   6.1712   58.697   3.6875   73.707   4.1863   76.523   2.4094 -2.815697 4.830132 
1 1 1   15    5   12 o  113.848   1.5894  130.156   3.5670  128.681   5.5172  131.216   4.6755  113.268   2.4355  114.429   2.0430 -1.160713 3.178899 
1 1 1   15    5   14 o   41.192   3.4463   18.375   2.5865   14.144   4.3983   20.612   3.1980   37.173   5.9160   45.211   3.5367 -8.037441 6.892552 
1 1 1   15    5   16 f   64.632   2.4530   42.316   3.1540   45.924   4.3811   38.436   4.5442   67.538   3.2434   61.727   3.6809 5.810833 4.905992 
1 1 1   15    5   18 o   15.850   4.8155  -0.0232   2.7362  -1.3205   4.4002   0.7947   3.4939   15.710   6.9756   15.991   6.6407 -0.2802801 9.631073 
1 1 1   15    5   20 o   61.117   2.9846   37.988   3.6381   34.600   5.1231   41.434   5.1673   58.326   4.3917   63.908   4.0427 -5.581940 5.969163 
1 1 1   15    5   22 f   40.431   5.3224   17.429   3.9622   17.212   4.8427   17.867   6.8910   40.788   5.9365   40.073   8.8356 0.7151299 10.64472 
1 1 1   15    5   24 o  125.099   2.5003  155.192   5.7416  150.198   6.8231  167.306   10.627  122.040   2.7954  128.159   4.1462 -6.119118 5.000505 
1 1 1   15    5   26 o   43.936   3.8018   20.250   3.2821   20.840   4.3041   19.429   5.0735   44.892   4.7938   42.981   5.9021 1.911259 7.603618 
1 1 1   15    5   28 o   57.821   3.0387   34.537   3.4844   35.501   4.6781   33.337   5.2222   58.850   3.9746   56.793   4.5975 2.056152 6.077386 
1 1 1   15    5   30 o   42.323   3.9869   19.188   3.2918   19.721   4.2601   18.400   5.1861   43.364   4.9120   41.282   6.2812 2.082054 7.973789 
1 1 1   15    5   32 o   38.016   4.2523   15.567   3.1570   13.347   3.9737   19.368   5.1983   34.675   5.7299   41.357   6.2846 -6.681641 8.504618 
1 1 1   15    6    1 o  123.126   1.7050  152.949   4.1458  159.136   5.5122  144.891   6.2907  126.036   2.1868  120.216   2.6164 5.819984 3.409914 
1 1 1   15    6    3 o  210.798   1.7521  445.470   7.3000  445.671   9.6166  445.196   11.214  210.894   2.2800  210.703   2.6611 0.1902618 3.504246 
1 1 1   15    6    5 o  103.354   1.6978  106.708   3.5030   98.660   4.8062  115.827   5.1161   99.209   2.4223  107.499   2.3796 -8.289871 3.395606 
1 1 1   15    6    7 o  151.121   1.6268  229.179   4.8385  227.089   7.5280  230.650   6.3159  150.504   2.5009  151.739   2.0812 -1.234512 3.253588 
1 1 1   15    6    9 o  155.717   1.6962  241.917   5.0580  246.965   8.5214  239.172   6.2850  156.914   2.7153  154.521   2.0337 2.393036 3.392473 
1 1 1   15    6   11 o  104.603   1.6321  108.997   3.3599  113.605   5.2903  105.882   4.3498  106.422   2.4855  102.784   2.1160 3.637932 3.264228 
1 1 1   15    6   13 o  181.047   1.8025  329.154   6.5099  329.274   9.5579  329.051   8.8910  181.050   2.6396  181.044   2.4555 0.6393433E-02 3.605087 
1 1 1   15    6   15 o  127.125   1.7428  162.255   4.4309  164.172   6.2763  160.351   6.2563  127.876   2.4541  126.374   2.4753 1.501343 3.485615 
1 1 1   15    6   17 o   28.419   4.4779   9.0616   2.6198   4.3085   3.9430   12.819   3.5055   21.358   7.4699   35.480   4.9402 -14.12106 8.955747 
1 1 1   15    6   19 o   20.274   5.4280   1.9408   3.2758  -1.5945   4.3609   6.5185   4.9623   15.370   6.8791   25.178   8.3982 -9.808463 10.85592 
1 1 1   15    6   21 o  113.736   2.2337  130.807   5.0219  128.627   7.6751  132.440   6.6408  112.824   3.4014  114.647   2.8962 -1.823685 4.467352 
1 1 1   15    6   23 o   66.837   2.8009   45.100   3.7334   41.841   5.0558   49.009   5.5365   64.202   3.9374   69.472   3.9847 -5.269638 5.601893 
1 1 1   15    6   25 o   77.812   2.5516   61.257   3.9617   57.074   5.3882   66.178   5.8449   74.939   3.5951   80.685   3.6220 -5.745644 5.103296 
1 1 1   15    6   27 o   64.718   3.0755   42.950   3.8433   42.044   4.8233   44.527   6.3606   64.050   3.7653   65.386   4.8638 -1.336403 6.150967 
1 1 1   15    6   29 o   50.953   3.2830   27.119   3.2735   26.194   4.1891   28.570   5.2461   50.095   4.1812   51.812   5.0626 -1.717598 6.566060 
1 1 1   15    6   31 o   41.850   5.7444   18.470   3.6176   16.852   3.9515   26.848   8.9913   39.490   5.0032   44.211   10.342 -4.720932 11.48889 
1 1 1   15    6   33 o   61.927   3.5264   43.775   3.6562   45.118   4.2235   39.757   7.3033   65.681   3.2152   58.173   6.2773 7.507942 7.052763 
1 1 1   15    7    0 o  108.583   2.7136  118.300   5.8848  118.300   5.8848  118.300   5.8848  108.583   2.7136  108.583   2.7136 0.000000 0.000000 
1 1 1   15    7    2 o   19.778   5.2899   2.9108   2.8483   3.2203   4.3201   2.6728   3.7882   20.521   7.7324   19.035   7.2209 1.485552 10.57979 
1 1 1   15    7    4 o  115.452   1.5879  133.430   3.6593  135.642   5.3645  131.505   5.0044  116.339   2.3055  114.564   2.1841 1.775162 3.175820 
1 1 1   15    7    6 f  114.066   1.7157  130.486   3.8429  130.062   6.0320  130.776   4.9856  113.884   2.6483  114.248   2.1819 -0.3636551 3.431381 
1 1 1   15    7    8 o   55.455   2.6796   31.256   2.7543   30.079   4.8769   31.807   3.3375   54.616   4.4647   56.294   2.9643 -1.678181 5.359159 
1 1 1   15    7   10 o   62.418   2.3037   38.525   2.7185   41.132   4.7539   37.258   3.3138   63.911   3.7191   60.926   2.7195 2.985447 4.607368 
1 1 1   15    7   12 o   49.492   2.7895   24.620   2.5344   25.045   4.6284   24.438   3.0288   49.699   4.6565   49.285   3.0727 0.4134636 5.578911 
1 1 1   15    7   14 o  103.993   1.6582  108.911   3.3597  106.891   5.3726  110.208   4.3054  103.154   2.6042  104.832   2.0535 -1.677803 3.316393 
1 1 1   15    7   16 o   73.115   2.1825   54.580   3.1450   47.518   4.6546   60.512   4.2662   68.651   3.3900   77.580   2.7495 -8.928543 4.364903 
1 1 1   15    7   18 o  103.970   1.9905  109.303   4.1096  104.934   6.1183  112.895   5.5472  102.019   2.9986  105.921   2.6186 -3.901505 3.981017 
1 1 1   15    7   20 o  116.203   2.0355  135.733   4.7246  126.591   6.5371  145.731   6.8362  112.104   2.9156  120.302   2.8412 -8.198463 4.071072 
1 1 1   15    7   22 o   32.356   4.9645   11.010   3.2069   7.7798   4.3348   14.915   4.7663   26.789   7.6871   37.922   6.2844 -11.13264 9.929006 
1 1 1   15    7   24 o   28.002   5.4112   8.8418   3.2532   11.508   4.3883   5.5891   4.8474   32.413   6.9695   23.591   8.2795 8.821585 10.82233 
1 1 1   15    7   26 o   45.222   7.0082   21.103   5.2171   32.220   11.686   18.336   5.8304   50.090   11.838   40.353   7.5047 9.737690 14.01635 
1 1 1   15    7   28 o   83.448   3.4629   69.961   5.6045   84.768   9.4201   61.848   6.9728   89.741   5.2485   77.155   4.5188 12.58649 6.925743 
1 1 1   15    7   30 o   29.647   7.9052   11.401   6.8259   4.8912   10.907   15.591   8.7513   25.610   11.207   33.683   11.153 -8.072250 15.81046 
1 1 1   15    7   32 o   46.105   5.6550   28.017   4.9570   19.725   6.6924   38.095   7.3781   36.540   9.1654   55.670   6.6266 -19.13000 11.30996 
1 1 1   15    8    1 o  115.737   1.6002  134.223   3.7041  133.489   5.2231  134.966   5.2537  115.418   2.2627  116.055   2.2635 -0.6366272 3.200465 
1 1 1   15    8    3 f  121.893   1.7481  148.404   4.1609  151.421   6.6781  146.488   5.3198  122.871   2.7175  120.915   2.1998 1.956322 3.496282 
1 1 1   15    8    5 o   20.679   5.4223   3.2069   2.8610   4.5308   4.9185   2.5298   3.5173   22.931   8.3102   18.427   6.9674 4.503269 10.84459 
1 1 1   15    8    7 o  137.933   1.7139  190.377   4.5305  192.062   7.5976  189.447   5.6437  138.355   2.7457  137.511   2.0521 0.8434448 3.427808 
1 1 1   15    8    9 o  117.735   1.7416  138.643   3.9004  140.406   6.6538  137.720   4.8143  118.246   2.8136  117.224   2.0535 1.021980 3.483240 
1 1 1   15    8   11 o   98.380   1.8360   96.955   3.4123   98.016   5.9014   96.422   4.1823   98.712   2.9892   98.047   2.1328 0.6648560 3.672087 
1 1 1   15    8   13 o   85.588   1.7967   74.280   2.9823   70.541   4.7826   76.660   3.8149   83.760   2.8549   87.416   2.1820 -3.655960 3.593302 
1 1 1   15    8   15 o   39.776   3.7554   16.225   2.9694   17.337   4.0817   14.976   4.3279   41.283   4.9435   38.269   5.6546 3.013931 7.510810 
1 1 1   15    8   17 o   16.042   4.7076   0.2417   2.6682  -3.1553   4.1524   2.6308   3.4823   13.784   6.3748   18.300   6.9287 -4.515739 9.415146 
1 1 1   15    8   19 f  157.052   1.9278  248.137   6.0544  243.592   8.4715  252.883   8.6561  155.584   2.7225  158.520   2.7303 -2.936340 3.855677 
1 1 1   15    8   21 o   52.689   4.7815   31.948   4.2291   23.160   7.5581   35.953   5.1027   45.939   8.5455   59.439   4.2924 -13.49957 9.562983 
1 1 1   15    8   23 o   58.755   3.6557   35.071   4.2958   35.071   4.2958  ?   ?    58.755   3.6557  ?   ?       ?      ? 
1 1 1   15    8   25 o   55.969   3.2711   31.430   3.4708   29.409   4.2212   35.649   6.0980   53.542   3.9420   58.396   5.2212 -4.854610 6.542181 
1 1 1   15    8   27 o  115.967   2.1674  133.721   4.6010  129.743   5.4597  143.468   8.5465  113.380   2.4077  118.553   3.6045 -5.172585 4.334705 
1 1 1   15    8   29 o   48.704   3.4299   21.221   2.0087   20.401   2.1035   29.714   6.7674   44.934   2.3407   52.475   6.4482 -7.541813 6.859865 
1 1 1   15    8   31 o   81.762   2.5393   60.921   2.5664   58.653   2.6981   82.469   8.3163   76.161   1.7713   87.363   4.7596 -11.20142 5.078544 
1 1 1   15    9    0 o   22.729   8.2740   6.9356   3.4501   6.9356   3.4501   6.9356   3.4501   22.729   8.2740   22.729   8.2740 0.000000 0.000000 
1 1 1   15    9    2 o  131.112   1.6848  172.166   4.3961  170.870   5.9194  173.759   6.5645  130.577   2.2666  131.647   2.4932 -1.069672 3.369524 
1 1 1   15    9    4 o   20.746   5.0516   4.0494   2.5403   3.2511   3.9322   4.6211   3.3279   20.019   7.4098   21.473   6.8680 -1.454407 10.10318 
1 1 1   15    9    6 o  118.252   1.6078  140.337   3.7748  138.952   5.6768  141.436   5.0540  117.710   2.4114  118.795   2.1272 -1.085075 3.215517 
1 1 1   15    9    8 o   61.819   2.2272   38.305   2.6978   39.063   4.2855   37.807   3.4720   62.291   3.4399   61.348   2.8298 0.9430885 4.454327 
1 1 1   15    9   10 f  164.644   1.9177  272.458   5.6914  272.456   10.682  272.458   6.7255  164.462   3.2477  164.826   2.0402 -0.3631592 3.835336 
1 1 1   15    9   12 o   74.485   2.3145   55.181   3.0127   57.298   5.9928   54.465   3.4850   75.305   3.9790   73.665   2.3654 1.639259 4.629044 
1 1 1   15    9   14 o   66.168   2.6283   44.210   3.4769   45.873   4.9438   42.583   4.8907   67.407   3.6671   64.928   3.7662 2.479126 5.256636 
1 1 1   15    9   16 f   24.707   4.9838   6.5889   2.5957   5.6862   3.8344   7.3524   3.5265   23.318   7.3635   26.097   6.7182 -2.778690 9.967682 
1 1 1   15    9   18 o   74.198   3.1373   54.200   3.8174   59.152   8.4043   52.913   4.2849   75.925   5.5346   72.472   2.9563 3.452919 6.274686 
1 1 1   15    9   20 o  100.334   2.3009  101.927   4.5592  103.142   6.0132  100.285   6.9925  101.123   2.9732   99.545   3.5122 1.578751 4.601707 
1 1 1   15    9   22 o  101.891   2.1791  102.647   4.0460   99.513   4.7834  110.527   7.5851   99.430   2.4054  104.352   3.6344 -4.922310 4.358277 
1 1 1   15    9   24 o   46.377   5.8089   27.942   4.8606   11.556   7.6390   39.089   6.3006   31.442   10.420   61.312   5.1382 -29.86978 11.61781 
1 1 1   15    9   26 o   81.907   4.4061   71.928   7.0378   74.787   9.1357   67.755   11.038   84.523   5.4042   79.291   6.9605 5.232208 8.812133 
1 1 1   15    9   28 o   62.568   4.3496   42.110   5.3131   44.563   8.5666   40.577   6.7732   63.531   6.7421   61.604   5.4973 1.926983 8.699220 
1 1 1   15    9   30 f   52.167   6.2444   33.530   6.2089   31.698   7.9221   36.447   9.9970   51.730   7.6572   52.605   9.8661 -0.8746796 12.48889 
1 1 1   15    9   32 o   20.390   6.3922   2.6598   4.9369   2.9406   5.9253   2.0222   8.9276   19.626   8.4186   21.155   9.6212 -1.529272 12.78444 
1 1 1   15   10    1 o  102.666   1.7200  105.526   3.5287  110.986   5.1131  100.561   4.8761  105.198   2.4302  100.134   2.4348 5.063080 3.440090 
1 1 1   15   10    3 o  117.815   1.6533  139.262   3.8900  137.805   5.6385  140.585   5.3737  117.217   2.4051  118.412   2.2690 -1.195702 3.306545 
1 1 1   15   10    5 o   53.297   2.6545   28.590   2.8269   29.474   4.1069   27.795   3.8970   54.073   3.7975   52.520   3.7100 1.553135 5.308998 
1 1 1   15   10    7 o  121.505   2.0620  150.342   4.4217  144.351   8.4960  152.568   5.1783  119.665   3.5499  123.345   2.0991 -3.679512 4.124077 
1 1 1   15   10    9 o   54.174   2.8038   30.788   2.8204   26.472   4.8128   33.045   3.4807   51.050   4.7138   57.297   3.0374 -6.247002 5.607648 
1 1 1   15   10   11 o   57.820   2.3948   33.443   2.7074   34.790   4.3468   32.589   3.4607   58.724   3.7011   56.917   3.0401 1.806847 4.789587 
1 1 1   15   10   13 o   67.303   2.6572   45.720   3.5314   45.456   4.6344   46.086   5.4531   67.126   3.4520   67.480   4.0405 -0.3541641 5.314342 
1 1 1   15   10   15 o   62.742   2.3176   40.078   2.8715   37.372   4.3330   42.197   3.8344   60.783   3.5643   64.702   2.9631 -3.918991 4.635134 
1 1 1   15   10   17 o   73.811   3.1682   53.888   3.5252   57.788   8.6239   53.105   3.8626   74.967   5.7518   72.655   2.6582 2.312614 6.336326 
1 1 1   15   10   19 o   65.041   3.8770   43.427   4.7633   43.935   8.2190   43.170   5.8449   65.020   6.3204   65.062   4.4918 -0.4244232E-01 7.753973 
1 1 1   15   10   21 o   59.147   4.2016   36.674   4.7159   35.182   7.9396   37.487   5.8620   57.840   6.8634   60.453   4.8484 -2.613018 8.403140 
1 1 1   15   10   23 o   20.301   6.1590   0.6614   4.3189   2.6577   7.1978  -0.4616   5.3987   22.720   9.4893   17.882   7.8541 4.837543 12.31804 
1 1 1   15   10   25 o   31.096   7.6028   8.4729   5.1573   19.593   10.660   5.0748   5.8929   38.804   12.280   23.388   8.9669 15.41614 15.20554 
1 1 1   15   10   27 o   43.529   7.1195   23.988   5.9730   22.169   7.6565   26.816   9.5475   42.110   9.3378   44.947   10.750 -2.837063 14.23910 
1 1 1   15   10   29 o   41.568   12.470   27.528   11.185   27.528   11.185  ?   ?    41.568   12.470  ?   ?       ?      ? 
1 1 1   15   10   31 o   17.996   5.7142  -1.0190   4.5431  -7.2385   6.1090   6.6772   6.7956   13.708   6.7005   22.284   9.2582 -8.575973 11.42850 
1 1 1   15   11    0 o   9.4136   6.5383  -2.7889   4.0349  -2.7889   4.0349  -2.7889   4.0349   9.4136   6.5383   9.4136   6.5383 0.000000 0.000000 
1 1 1   15   11    2 o   85.538   2.3990   73.341   4.0719   71.072   5.3939   76.347   6.2089   84.039   3.2092   87.037   3.5668 -2.998085 4.798001 
1 1 1   15   11    4 o   98.030   2.0197   96.614   3.9143   96.629   6.0070   96.602   5.1603   97.997   3.0649   98.063   2.6311 -0.6556702E-01 4.039334 
1 1 1   15   11    6 o   50.468   3.5337   25.989   3.2635   25.747   5.9466   26.094   3.9039   50.120   5.9324   50.817   3.8412 -0.6969414 7.067405 
1 1 1   15   11    8 o   45.323   3.4976   20.552   3.0188   21.947   5.1954   19.841   3.7092   46.362   5.6031   44.284   4.1880 2.078449 6.995228 
1 1 1   15   11   10 o   53.952   3.0302   28.153   3.0755   33.309   5.5408   25.857   3.6973   57.275   4.8370   50.629   3.6514 6.646404 6.060419 
1 1 1   15   11   12 o   38.757   3.9389   13.688   2.7745   19.720   5.4908   11.619   3.2151   43.728   6.2784   33.785   4.7582 9.943214 7.877737 
1 1 1   15   11   14 o   50.943   3.5569   27.036   3.0858   25.593   6.2083   27.510   3.5562   49.713   6.2442   52.174   3.4080 -2.461407 7.113726 
1 1 1   15   11   16 o   71.659   3.1579   51.998   3.3016   52.543   8.2873   51.896   3.5996   71.470   5.7977   71.847   2.5050 -0.3766251 6.315753 
1 1 1   15   11   18 o   61.345   4.1248   37.258   4.7260   43.523   8.6041   34.550   5.6555   64.582   6.6614   58.109   4.8663 6.472977 8.249557 
1 1 1   15   11   20 o   61.241   4.0720   39.763   4.7297   35.643   7.8124   42.147   5.9425   58.301   6.7001   64.180   4.6295 -5.879063 8.143946 
1 1 1   15   11   22 o   58.151   5.2230   0.0000   0.0000  ?   ?    35.058   6.0744  ?   ?    58.151   5.2230      ?      ? 
1 1 1   15   11   24 f   30.220   5.9410   6.2344   4.5201   22.439   7.7231  -2.2085   5.5746   43.719   9.1301   16.721   7.6041 26.99846 11.88196 
1 1 1   15   11   26 o   76.231   5.6071   68.632   8.1663   51.757   12.117   82.676   11.054   65.612   9.2336   86.850   6.3638 -21.23762 11.21414 
1 1 1   15   11   28 o   61.142   6.8760   42.821   8.4083   42.821   8.4083  ?   ?    61.142   6.8760  ?   ?       ?      ? 
1 1 1   15   11   30 o   32.128   6.7793   16.494   4.8163   13.045   6.7497   20.072   6.8747   27.952   9.7736   36.303   9.3975 -8.351135 13.55867 
1 1 1   15   12    1 o   64.661   2.9503   42.468   3.7133   41.692   5.9498   42.962   4.7524   64.082   4.6423   65.239   3.6423 -1.157516 5.900641 
1 1 1   15   12    3 o  183.372   2.0743  340.865   7.3726  327.388   11.877  349.314   9.4039  180.257   3.2944  186.486   2.5213 -6.228912 4.148517 
1 1 1   15   12    5 o   63.095   2.7014   40.277   3.3348   39.794   5.2777   40.598   4.3025   62.715   4.2077   63.475   3.3891 -0.7602463 5.402835 
1 1 1   15   12    7 o   65.712   2.7299   44.486   3.4570   39.955   5.5335   47.386   4.4272   62.817   4.4045   68.607   3.2265 -5.790031 5.459862 
1 1 1   15   12    9 o   75.278   2.5284   57.364   3.6158   56.603   6.1411   57.767   4.4734   74.786   4.1058   75.769   2.9520 -0.9831619 5.056843 
1 1 1   15   12   11 o  102.806   2.2383  110.376   4.2544   96.186   7.3523  117.519   5.2164   97.478   3.7713  108.135   2.4120 -10.65721 4.476642 
1 1 1   15   12   13 f   76.832   2.6029   58.506   3.6419   62.792   6.8287   56.802   4.3052   78.575   4.3454   75.089   2.8667 3.485680 5.205810 
1 1 1   15   12   15 o   50.657   3.7147   27.322   2.8126   24.646   6.6391   27.908   3.1050   48.683   6.8188   52.632   2.9498 -3.948769 7.429452 
1 1 1   15   12   17 o   76.233   3.0612   57.626   3.3396   61.425   8.6945   56.969   3.6171   77.198   5.6313   75.268   2.4028 1.930298 6.122481 
1 1 1   15   12   19 o   39.569   7.0880   16.905   4.8500   19.739   10.593   16.153   5.4555   40.615   12.125   38.522   7.3446 2.092815 14.17608 
1 1 1   15   12   21 o   29.489   7.4011   8.9579   5.6102   5.3255   7.6621   13.156   8.2372   25.470   10.107   33.508   10.814 -8.037556 14.80219 
1 1 1   15   12   23 o   95.201   3.3420   95.217   6.1434   89.891   9.9080   98.543   7.8303   92.502   5.3555   97.899   3.9991 -5.397011 6.683923 
1 1 1   15   12   25 o   52.493   5.0638   30.968   5.0483   29.385   8.3854   31.868   6.3225   50.516   8.2997   54.470   5.8036 -3.954582 10.12759 
1 1 1   15   12   27 o   36.654   7.8071   18.245   5.9388   19.700   10.707   17.598   7.1374   36.291   12.336   37.016   9.5722 -0.7247238 15.61415 
1 1 1   15   12   29 o   63.179   4.3358   47.110   5.4771   46.048   7.7492   48.170   7.7425   62.335   6.2158   64.024   6.0465 -1.689156 8.671625 
1 1 1   15   13    0 o   70.189   4.5916   50.225   6.3892   50.225   6.3892   50.225   6.3892   70.189   4.5916   70.189   4.5916 0.000000 0.000000 
1 1 1   15   13    2 o   46.209   3.9701   21.319   3.6284   17.944   4.7595   26.004   5.6067   41.925   5.6762   50.492   5.5521 -8.567101 7.940104 
1 1 1   15   13    4 o   28.857   5.8076   8.9169   3.6094   11.397   5.0367   6.2983   5.1750   32.478   7.8332   25.236   8.5763 7.241558 11.61517 
1 1 1   15   13    6 o  167.465   2.1130  282.428   7.0635  285.448   9.7230  279.053   10.279  168.450   2.8860  166.481   3.0871 1.968689 4.226005 
1 1 1   15   13    8 o   22.847   5.7624   4.9777   3.3838   1.0172   6.2716   6.6041   4.0190   20.758   8.7729   24.937   7.4736 -4.179062 11.52470 
1 1 1   15   13   10 o   19.675   5.6702   1.9794   3.4991   0.8432   5.5185   2.7433   4.5250   19.444   8.2241   19.907   7.8082 -0.4626465 11.34036 
1 1 1   15   13   12 o   81.805   3.4985   69.057   5.5446   71.439   7.0928   65.314   8.8908   83.869   4.2285   79.742   5.5748 4.127174 6.996984 
1 1 1   15   13   14 o   59.975   3.4554   39.538   3.4150   31.653   6.8624   42.133   3.9371   55.310   6.2036   64.640   3.0454 -9.330223 6.910789 
1 1 1   15   13   16 o   81.156   3.0994   67.792   3.5853   65.980   9.1666   68.119   3.8957   79.996   5.7294   82.317   2.3663 -2.320869 6.198838 
1 1 1   15   13   18 o   40.366   7.0244   14.154   4.7764   29.360   10.988   10.611   5.3036   49.911   11.273   30.821   8.3833 19.08984 14.04881 
1 1 1   15   13   20 o   25.354   6.7486   5.6801   4.4033   8.1470   7.7949   4.5241   5.3362   28.134   10.429   22.575   8.5683 5.558765 13.49724 
1 1 1   15   13   22 o   61.352   4.3684   40.318   5.0382   39.626   8.6717   40.670   6.1901   60.266   7.1945   62.438   4.9570 -2.171955 8.736793 
1 1 1   15   13   24 o   41.630   6.1713   19.859   4.8344   24.133   8.0539   17.452   6.0444   44.620   9.3276   38.640   8.0829 5.980297 12.34254 
1 1 1   15   13   26 o   34.834   6.8737   15.575   4.9850   14.095   7.6116   16.687   6.5966   32.866   10.374   36.802   9.0202 -3.936001 13.74730 
1 1 1   15   13   28 o   36.909   6.3586   19.133   4.8312   13.273   6.8600   24.899   6.8051   29.732   9.8743   44.086   8.0140 -14.35311 12.71713 
1 1 1   15   14    1 f   70.528   2.6743   50.280   3.7711   50.737   5.4104   49.848   5.2591   70.832   3.8192   70.225   3.7445 0.6078491 5.348575 
1 1 1   15   14    3 o  174.463   2.1302  307.762   7.3814  317.865   9.9718  295.516   10.978  177.727   2.8054  171.200   3.2063 6.526749 4.260351 
1 1 1   15   14    5 o  172.268   1.9159  297.289   6.5535  309.519   9.9628  287.960   8.7010  175.323   2.8413  169.212   2.5710 6.110382 3.831837 
1 1 1   15   14    7 o  124.725   2.2902  156.990   5.7008  157.896   8.3482  156.199   7.8036  125.025   3.3386  124.424   3.1359 0.6001892 4.580405 
1 1 1   15   14    9 f   70.524   3.2927   48.852   4.4303   56.848   7.7208   44.926   5.4096   74.510   5.1811   66.538   4.0650 7.971840 6.585455 
1 1 1   15   14   11 o  107.032   2.2588  114.745   4.5097  117.801   8.0205  113.333   5.4533  107.903   3.7165  106.160   2.5685 1.743271 4.517684 
1 1 1   15   14   13 o   43.085   4.0815   15.381   3.0156   27.570   6.7532   12.345   3.3703   51.433   6.5651   34.737   4.8511 16.69569 8.162922 
1 1 1   15   14   15 o   85.086   2.8616   73.335   3.4850   73.779   8.9477   73.256   3.7838   84.782   5.2769   85.391   2.2156 -0.6090088 5.723138 
1 1 1   15   14   17 o   76.941   3.0690   59.166   2.8858   62.293   8.9853   58.806   3.0473   77.379   5.8060   76.504   1.9916 0.8757706 6.138069 
1 1 1   15   14   19 o   59.787   4.3511   38.107   4.9252   36.442   8.3067   39.009   6.1163   58.228   7.1329   61.347   4.9850 -3.118225 8.702195 
1 1 1   15   14   21 f   29.252   6.2587   10.523   4.5274   2.0242   7.8570   14.747   5.5395   22.581   9.6907   35.922   7.9232 -13.34092 12.51742 
1 1 1   15   14   23 f   45.765   5.9009   26.970   4.8579   16.120   7.8996   33.568   6.1604   35.410   10.448   56.120   5.4886 -20.70939 11.80189 
1 1 1   15   14   25 o   22.328   6.2423   0.0059   4.7114   11.622   7.5501  -7.4019   6.0294   30.212   10.359   14.444   6.9689 15.76786 12.48456 
1 1 1   15   14   27 o   42.516   7.0622   25.894   5.7554   25.016   10.175   26.306   6.9792   38.636   11.955   46.396   7.5213 -7.760334 14.12442 
1 1 1   15   15    0 o  119.591   2.9251  143.832   6.9870  143.832   6.9870  143.832   6.9870  119.591   2.9251  119.591   2.9251 0.000000 0.000000 
1 1 1   15   15    2 o  123.561   2.2800  153.510   5.5774  149.966   7.3441  158.341   8.5730  121.957   3.0109  125.165   3.4247 -3.208435 4.560055 
1 1 1   15   15    4 o   69.628   3.0933   48.997   4.2907   45.761   5.7639   53.019   6.4258   67.088   4.2958   72.168   4.4520 -5.080467 6.186585 
1 1 1   15   15    6 o  112.520   2.3749  127.895   5.3414  133.227   7.5717  122.613   7.5362  114.876   3.2956  110.164   3.4204 4.711456 4.749787 
1 1 1   15   15    8 o  101.273   2.3026  104.369   4.5690   98.789   7.1130  108.289   5.9616   98.849   3.5979  103.698   2.8745 -4.848343 4.605190 
1 1 1   15   15   10 o   20.840   5.5777   3.4660   3.3018  -0.4952   5.8344   5.3322   4.0047   18.826   8.2173   22.853   7.5444 -4.027582 11.15542 
1 1 1   15   15   12 o   23.513   6.2985   4.4198   3.9937   6.2185   6.4143   3.2811   5.1036   25.790   9.4760   21.237   8.3001 4.552628 12.59706 
1 1 1   15   15   14 o   67.441   3.6637   49.668   3.4877   42.502   8.6906   51.044   3.8078   63.697   6.8219   71.186   2.6746 -7.489006 7.327418 
1 1 1   15   15   16 o   21.291   5.7913   1.4688   2.2936   9.1773   7.3058   0.6261   2.4157   29.188   10.172   13.394   5.5396 15.79384 11.58252 
1 1 1   15   15   18 o   28.722   6.2489   10.286   4.9469  -8.0247   10.646   15.328   5.5866   20.651   9.7440   36.794   7.8261 -16.14306 12.49773 
1 1 1   15   15   20 o   32.702   6.4511   13.313   4.5303   8.2263   7.6965   16.010   5.6039   27.749   10.347   37.656   7.7068 -9.907232 12.90214 
1 1 1   15   15   22 o   28.102   6.8311   9.7662   4.6409   8.2674   7.6883   10.625   5.8210   26.799   10.252   29.406   9.0312 -2.606384 13.66228 
1 1 1   15   15   24 o   28.169   6.7812   9.9934   4.7331   6.6969   7.4534   12.221   6.1271   25.108   9.9672   31.230   9.1973 -6.121664 13.56230 
1 1 1   15   15   26 o   22.589   6.1431   3.8674   5.2742 -14.4121   9.3087   12.510   6.4007   15.608   7.7526   29.570   9.5316 -13.96248 12.28630 
1 1 1   15   16    1 o   23.342   6.2443   4.1234   4.1278   1.4563   5.8037   6.8539   5.8722   20.451   8.5300   26.232   9.1216 -5.780893 12.48858 
1 1 1   15   16    3 o   29.661   6.0746   9.3106   3.7143   10.910   6.1110   8.3738   4.6775   31.510   9.1551   27.813   7.9867 3.696552 12.14918 
1 1 1   15   16    5 o   67.476   3.2567   46.310   4.1548   46.543   7.1522   46.191   5.1044   67.405   5.3054   67.547   3.7784 -0.1424484 6.513384 
1 1 1   15   16    7 o   89.621   2.8052   82.114   4.6982   79.797   8.2047   83.244   5.7309   88.431   4.6390   90.810   3.1554 -2.379204 5.610450 
1 1 1   15   16    9 o  103.007   2.6603  109.972   4.9582  101.745   9.0464  113.504   5.9279   99.877   4.5288  106.136   2.7926 -6.259369 5.320572 
1 1 1   15   16   11 o  102.465   2.6739  102.926   4.8294  113.958   9.6132   99.202   5.5854  105.706   4.5471   99.223   2.8145 6.482765 5.347712 
1 1 1   15   16   13 o  100.341   2.6927   98.061   4.5027  110.378   9.7652   94.736   5.0743  103.734   4.7068   96.947   2.6170 6.787056 5.385429 
1 1 1   15   16   15 o   30.970   5.5637   12.080   2.8383   6.0353   7.8175   12.998   3.0462   26.301   10.274   35.640   4.2736 -9.338871 11.12733 
1 1 1   15   16   17 o   35.776   6.7292   17.801   4.9223   5.4383   11.911   20.348   5.4055   27.895   11.950   43.657   6.1909 -15.76181 13.45838 
1 1 1   15   16   19 o   82.182   3.5743   73.352   5.5170   59.417   8.9710   81.827   6.9964   74.984   5.9819   89.380   3.9139 -14.39520 7.148545 
1 1 1   15   16   21 o   40.880   6.2969   21.473   4.8803   16.878   8.3340   23.870   6.0206   35.312   10.798   46.449   6.4810 -11.13644 12.59389 
1 1 1   15   16   23 o   20.721   6.5124  -0.7397   5.5769  -6.2160   7.4415   6.2774   8.4234   16.689   7.9757   24.753   10.297 -8.064613 13.02487 
1 1 1   15   16   25 o   31.905   6.7768   14.872   4.7020   13.166   6.6471   16.581   6.6522   29.780   9.7198   34.030   9.4460 -4.249369 13.55366 
1 1 1   15   17    0 o   12.865   8.3561   0.2600   4.9820   0.2600   4.9820   0.2600   4.9820   12.865   8.3561   12.865   8.3561 0.000000 0.000000 
1 1 1   15   17    2 o   23.396   5.9087   4.7969   3.5933   7.6647   5.3141   2.3812   4.8772   26.844   8.6882   19.949   8.0104 6.895193 11.81736 
1 1 1   15   17    4 o   17.282   5.4699  -1.7955   3.8910  -1.2744   5.3091  -2.4002   5.7191   17.336   7.6841   17.228   7.7867 0.1070862 10.93976 
1 1 1   15   17    6 o   46.561   4.5878   20.188   4.0035   30.017   7.4303   16.167   4.7524   53.583   6.9334   39.538   6.0099 14.04466 9.175551 
1 1 1   15   17    8 o   90.432   2.6434   82.475   4.6113   84.457   7.6380   81.339   5.7844   91.128   4.1908   89.737   3.2230 1.390610 5.286829 
1 1 1   15   17   10 o   42.986   4.9705   20.287   3.7542   18.485   6.7875   21.082   4.5063   40.682   8.6067   45.290   4.9750 -4.608089 9.941089 
1 1 1   15   17   12 o   65.778   3.2093   42.845   3.8939   48.334   7.2086   40.583   4.6271   68.368   5.2719   63.188   3.6614 5.179688 6.418610 
1 1 1   15   17   14 o   48.034   5.6760   31.458   3.6374   17.479   8.5991   34.504   4.0142   37.853   10.816   58.216   3.4477 -20.36364 11.35195 
1 1 1   15   17   16 o   41.055   6.1107   12.062   2.6460   31.114   11.168   10.929   2.7236   49.555   11.483   32.554   4.1831 17.00087 12.22138 
1 1 1   15   17   18 o   76.758   3.6064   61.509   5.3612   61.139   8.7092   61.735   6.8028   76.167   5.7172   77.349   4.3975 -1.181831 7.212781 
1 1 1   15   17   20 f   37.606   6.5004   17.491   4.7806   17.337   7.6187   17.591   6.1398   36.745   10.071   38.466   8.2211 -1.720856 13.00074 
1 1 1   15   17   22 o   33.069   7.5503   15.484   5.8264   11.283   7.9206   20.438   8.6008   28.458   10.520   37.679   10.833 -9.220516 15.10059 
1 1 1   15   17   24 o   20.078   6.0981   4.0242   4.4512   5.5521   6.2397   2.4410   6.3516   21.254   8.8535   18.902   8.3883 2.352011 12.19621 
1 1 1   15   18    1 o   30.633   5.8392   10.135   3.8193   14.478   5.5489   6.2256   5.2650   36.341   7.8571   24.926   8.6401 11.41448 11.67839 
1 1 1   15   18    3 o   28.356   6.0071   8.4517   3.7780   11.910   5.6144   5.5901   5.1074   32.740   8.5008   23.972   8.4899 8.767818 12.01425 
1 1 1   15   18    5 o   43.658   5.6844   19.541   4.7473   29.669   7.6506   13.200   6.0538   53.013   7.2157   34.302   8.7854 18.71106 11.36883 
1 1 1   15   18    7 o   44.980   4.4824   20.619   3.9184   23.626   6.5031   18.905   4.9097   47.306   6.8734   42.654   5.7553 4.652210 8.964794 
1 1 1   15   18    9 o   25.286   6.1032   4.9854   3.6784   11.521   6.5633   1.9926   4.4415   31.815   9.5538   18.756   7.5974 13.05869 12.20636 
1 1 1   15   18   11 o   44.239   4.9325   21.719   3.8357   19.744   6.8803   22.609   4.6203   41.733   8.5378   46.744   4.9420 -5.010975 9.865005 
1 1 1   15   18   13 o   58.799   6.2145   41.225   5.6609   36.119   11.816   42.747   6.4492   53.649   11.360   63.948   5.0425 -10.29936 12.42902 
1 1 1   15   18   15 o   39.634   6.4976   15.408   3.4195   22.403   10.650   14.604   3.6107   41.753   12.071   37.515   4.8124 4.238331 12.99512 
1 1 1   15   18   17 o   47.736   5.2843   31.023   2.8175   18.850   8.0375   32.729   3.0085   38.675   10.231   56.797   2.6484 -18.12184 10.56857 
1 1 1   15   18   19 o   32.407   6.2682   13.314   4.7484   4.5120   7.5928   18.967   6.0853   24.021   9.8624   40.793   7.7391 -16.77222 12.53639 
1 1 1   15   18   21 o   20.601   6.5213   0.6804   5.5547  -2.2732   7.4922   4.2858   8.2775   18.345   8.5142   22.856   9.8801 -4.511911 13.04252 
1 1 1   15   18   23 o   18.155   5.9940   0.4400   5.1625   0.1764   6.3286   0.9643   8.9251   17.104   7.8949   19.207   9.0212 -2.102680 11.98799 
1 1 1   15   19    0 o   14.254   8.9783   1.5496   5.2700   1.5496   5.2700   1.5496   5.2700   14.254   8.9783   14.254   8.9783 0.000000 0.000000 
1 1 1   15   19    2 o   20.807   5.8696   2.2785   3.8865  -1.1565   5.6205   5.4260   5.3802   17.806   7.8977   23.807   8.6853 -6.001297 11.73919 
1 1 1   15   19    4 o   73.437   3.4333   55.064   4.7606   56.808   8.2625   54.197   5.8245   73.966   5.5853   72.907   3.9945 1.059464 6.866696 
1 1 1   15   19    6 o   64.570   3.4259   43.897   4.2839   38.459   6.6978   47.661   5.5729   60.834   5.5049   68.306   4.0794 -7.471401 6.851711 
1 1 1   15   19    8 o   46.503   5.7666   24.048   4.3790   24.178   9.0621   24.009   5.0016   44.989   10.290   48.018   5.2081 -3.029015 11.53322 
1 1 1   15   19   10 o   77.815   3.9529   69.742   4.8459   53.674   10.117   74.525   5.5203   70.089   7.2173   85.540   3.2268 -15.45088 7.905818 
1 1 1   15   19   12 o   52.632   4.2640   29.615   3.9548   28.896   7.5715   29.885   4.6378   51.439   7.3597   53.825   4.3082 -2.386219 8.527974 
1 1 1   15   19   14 o   61.462   5.6766   49.340   4.3705   31.767   10.725   52.840   4.7859   50.900   10.856   72.024   3.3224 -21.12456 11.35311 
1 1 1   15   19   16 o   24.718   5.7571   7.3098   2.9455   4.2379   7.6356   7.8468   3.1927   23.128   9.7226   26.307   6.1684 -3.179726 11.51427 
1 1 1   15   19   18 o   32.440   10.530   13.782   7.8016   13.782   7.8016  ?   ?    32.440   10.530  ?   ?       ?      ? 
1 1 1   15   19   20 o   26.658   7.2705   8.8235   5.4207   6.1856   6.9658   12.873   8.6311   23.571   9.5281   29.745   10.984 -6.174149 14.54098 
1 1 1   15   19   22 o   25.864   6.7030   10.008   4.8154   5.5911   6.8140   14.415   6.8060   21.455   9.1098   30.273   9.8353 -8.817801 13.40602 
1 1 1   15   20    1 f   32.695   6.0665   12.369   4.0109   12.367   5.8878   12.370   5.4789   32.600   8.8177   32.789   8.3342 -0.1892242 12.13302 
1 1 1   15   20    3 o   42.456   5.8452   20.130   4.5445   21.009   8.0624   19.721   5.5017   41.944   9.7814   42.967   6.4022 -1.022942 11.69032 
1 1 1   15   20    5 o   60.874   4.8276   42.646   4.9624   34.555   9.5165   45.668   5.8158   55.283   8.6070   66.465   4.3750 -11.18227 9.655140 
1 1 1   15   20    7 o   33.277   5.7325   13.478   3.9562   8.3177   6.4159   16.644   5.0253   27.169   9.5261   39.385   6.3797 -12.21564 11.46508 
1 1 1   15   20    9 o   63.028   3.4691   39.151   4.2178   49.781   7.2260   33.658   5.1945   69.010   5.2355   57.047   4.5528 11.96371 6.938183 
1 1 1   15   20   11 o   33.777   6.1169   12.650   4.0652   16.433   6.6927   10.438   5.1173   37.436   9.0300   30.117   8.2539 7.319269 12.23384 
1 1 1   15   20   13 o   35.243   5.9725   16.892   4.2858   8.8253   7.8591   20.306   5.1129   27.233   10.380   43.253   5.9106 -16.01939 11.94497 
1 1 1   15   20   15 o   45.324   5.2379   23.304   3.7864   22.133   7.8949   23.653   4.3150   42.933   9.4498   47.716   4.5216 -4.782833 10.47581 
1 1 1   15   20   17 o   31.457   5.2455   14.585   2.2192   6.7584   7.9086   15.254   2.3121   24.416   10.052   38.498   3.0028 -14.08240 10.49091 
1 1 1   15   20   19 o   24.049   6.4709   7.7554   4.5771   3.7750   6.9474   10.808   6.0842   20.699   9.0008   27.400   9.2991 -6.700447 12.94176 
1 1 1   15   20   21 o   16.163   5.4101  -3.9428   4.6554  -1.9861   6.6428  -5.8313   6.5261   17.133   7.9770   15.193   7.3105 1.940528 10.82022 
1 1 1   15   21    0 o   23.179   10.847   8.5421   5.5819   8.5421   5.5819   8.5421   5.5819   23.179   10.847   23.179   10.847 0.000000 0.000000 
1 1 1   15   21    2 o   21.895   5.8817   2.3803   3.9950   8.7793   5.9315  -2.9326   5.4047   27.774   9.1817   16.016   7.3535 11.75838 11.76342 
1 1 1   15   21    4 o   24.579   6.3383   6.0892   4.0177   6.8671   6.1549   5.5117   5.3034   25.635   9.2957   23.523   8.6191 2.111942 12.67669 
1 1 1   15   21    6 o   24.533   6.6652   4.2425   4.2701   9.8788   8.0682   2.0495   5.0327   29.625   10.653   19.440   8.0135 10.18531 13.33031 
1 1 1   15   21    8 o   34.285   5.9831   13.678   3.9183   14.014   6.7845   13.509   4.7996   33.970   9.5754   34.600   7.1765 -0.6299896 11.96622 
1 1 1   15   21   10 o   53.853   4.0679   31.429   4.0895   31.312   7.1436   31.486   4.9877   53.007   6.7384   54.699   4.5593 -1.691948 8.135873 
1 1 1   15   21   12 o   16.863   5.4697  -1.9752   3.7657  -2.6761   7.2552  -1.7167   4.4056   18.747   8.5709   14.978   6.7976 3.769940 10.93932 
1 1 1   15   21   14 o   42.350   5.6066   21.200   4.3526   22.635   7.6300   20.507   5.2994   41.838   9.3552   42.862   6.1820 -1.023399 11.21322 
1 1 1   15   21   16 o   37.979   5.5368   18.779   2.9589   15.477   7.6864   19.353   3.2060   32.930   10.428   43.028   3.7254 -10.09836 11.07360 
1 1 1   15   21   18 o   21.502   6.4607   6.1200   4.9322   4.1516   7.2481   7.8175   6.7311   20.168   8.9542   22.836   9.3158 -2.667339 12.92138 
1 1 1   15   22    1 o   16.997   5.4050  -1.9311   3.9680  -5.0051   5.5744   1.2264   5.6496   14.891   7.0342   19.103   8.2084 -4.211782 10.81006 
1 1 1   15   22    3 o   31.484   6.1052   11.734   4.0333   15.904   6.0890   8.4736   5.3838   36.328   8.5191   26.640   8.7476 9.687820 12.21043 
1 1 1   15   22    5 o   15.551   5.1190  -3.5269   3.9390  -7.1203   6.1802  -1.0684   5.1119   14.719   7.0903   16.383   7.3853 -1.663659 10.23793 
1 1 1   15   22    7 o   37.635   6.3325   17.224   4.7692   13.052   6.6690   21.591   6.8231   32.370   9.6122   42.899   8.2467 -10.52876 12.66502 
1 1 1   15   22    9 o   19.746   5.9756   1.4016   4.1637   1.2461   6.4246   1.5142   5.4673   20.228   8.7236   19.265   8.1689 0.9631195 11.95124 
1 1 1   15   22   11 o   42.385   5.8226   21.925   4.7099   22.169   7.5506   21.770   6.0260   41.261   9.3624   43.509   6.9251 -2.247578 11.64526 
1 1 1   15   22   13 o   39.641   5.6298   18.727   3.9048   19.920   7.5383   18.290   4.5650   38.499   9.7702   40.783   5.5966 -2.284779 11.25961 
1 1 1   15   22   15 o   31.547   6.9352   16.062   4.8943   14.534   7.2346   17.352   6.6459   29.400   10.134   33.695   9.4705 -4.295023 13.87042 
1 1 1   15   23    0 o   15.296   9.8305   1.6462   6.6322   1.6462   6.6322   1.6462   6.6322   15.296   9.8305   15.296   9.8305 0.000000 0.000000 
1 1 1   15   23    2 o   33.196   6.9320   13.696   4.9416   12.335   7.1550   14.937   6.8329   31.528   10.069   34.864   9.5300 -3.335775 13.86396 
1 1 1   15   23    4 o   29.044   6.7499   10.528   4.6103   8.4627   6.7937   12.291   6.2768   26.727   9.7588   31.360   9.3280 -4.633350 13.49985 
1 1 1   15   23    6 o   17.128   5.6086  -2.3914   4.5002  -1.6187   6.9374  -2.9528   5.9130   18.148   8.3320   16.109   7.5101 2.039194 11.21716 
1 1 1   15   23    8 o   25.142   6.7971   7.4230   4.8812   11.044   7.2006   4.3440   6.6396   28.416   10.079   21.868   9.1224 6.548241 13.59427 
1 1 1   15   23   10 o   22.239   5.6119   5.3571   3.9096  -4.7073   7.0646   9.7999   4.6938   16.587   7.8745   27.891   7.9978 -11.30351 11.22382 
1 1 1   15   23   12 o   23.664   5.6993   8.3603   3.8203   1.1735   6.9705   11.446   4.5674   18.295   8.3794   29.033   7.7275 -10.73817 11.39862 
1 1 1   15   23   14 o   19.918   5.8606   3.7786   3.5648   3.8064   6.9436   3.7686   4.1540   20.850   9.0314   18.986   7.4712 1.863987 11.72114 
1 1 1   15   24    1 o   20.025   5.9256   3.0074   4.0179   1.6256   5.7298   4.3442   5.6357   18.867   8.1887   21.182   8.5671 -2.315178 11.85120 
1 1 1   15   24    3 o   42.677   5.1147   21.731   4.1581   16.446   5.8833   27.006   5.8776   36.179   8.3022   49.175   5.9762 -12.99552 10.22946 
1 1 1   15   24    5 f   16.262   5.2692  -1.2504   3.8697  -1.7879   5.7954  -0.8179   5.1983   16.347   7.5492   16.177   7.3531 0.1704941 10.53841 
1 1 1   15   24    7 o   15.445   5.1021  -1.9677   3.7983  -0.2784   6.1350  -3.0178   4.8368   17.019   7.8227   13.871   6.5522 3.148094 10.20421 
1 1 1   15   24    9 o   15.053   5.1684  -5.9687   4.8441  -8.4768   6.7151  -3.2474   6.9947   13.932   6.8622   16.174   7.7304 -2.242207 10.33673 
1 1 1   15   25    0 o   10.200   7.2361  -4.2884   5.6948  -4.2884   5.6948  -4.2884   5.6948   10.200   7.2361   10.200   7.2361 0.000000 0.000000 
1 1 1   15   25    2 o   18.720   5.7147   2.5784   3.9598   4.6890   5.6613   0.5568   5.5405   20.423   8.4655   17.017   7.6791 3.405519 11.42948 
1 1 1   15   25    4 o   21.338   5.4899   2.9087   3.8788  -5.6263   5.4550   11.637   5.5164   13.680   6.6073   28.995   8.7692 -15.31441 10.97973 
1 1 1   16    0    0 f  169.873   3.0932  289.133   10.501  289.133   10.501  289.133   10.501  169.873   3.0932  169.873   3.0932 0.000000 0.000000 
1 1 1   16    0    2 o   50.414   3.4725   25.836   3.4677   25.836   3.4677   25.836   3.4677   50.414   3.4725   50.414   3.4725 0.000000 0.000000 
1 1 1   16    0    4 o   35.340   4.9778   12.948   3.4259   12.948   3.4259   12.948   3.4259   35.340   4.9778   35.340   4.9778 0.000000 0.000000 
1 1 1   16    0    6 o   53.171   4.0159   28.848   4.2222   28.848   4.2222   28.848   4.2222   53.171   4.0159   53.171   4.0159 0.000000 0.000000 
1 1 1   16    0    8 o   11.910   7.2934   1.3480   3.2490   1.3480   3.2490   1.3480   3.2490   11.910   7.2934   11.910   7.2934 0.000000 0.000000 
1 1 1   16    0   10 o   7.8455   5.5819  -3.9105   3.4584  -3.9105   3.4584  -3.9105   3.4584   7.8455   5.5819   7.8455   5.5819 0.000000 0.000000 
1 1 1   16    0   12 o  135.121   2.1976  183.032   5.9353  183.032   5.9353  183.032   5.9353  135.121   2.1976  135.121   2.1976 0.000000 0.000000 
1 1 1   16    0   14 o   26.027   8.6751   8.8300   4.0106   8.8300   4.0106   8.8300   4.0106   26.027   8.6751   26.027   8.6751 0.000000 0.000000 
1 1 1   16    0   16 o   48.866   7.8578   25.845   7.1876   25.845   7.1876   25.845   7.1876   48.866   7.8578   48.866   7.8578 0.000000 0.000000 
1 1 1   16    0   18 o   69.366   3.8056   48.853   5.2462   48.853   5.2462   48.853   5.2462   69.366   3.8056   69.366   3.8056 0.000000 0.000000 
1 1 1   16    0   20 o  141.133   2.8173  200.184   7.9453  200.184   7.9453  200.184   7.9453  141.133   2.8173  141.133   2.8173 0.000000 0.000000 
1 1 1   16    0   22 o  106.637   3.0581  114.534   6.5103  114.534   6.5103  114.534   6.5103  106.637   3.0581  106.637   3.0581 0.000000 0.000000 
1 1 1   16    0   24 o   13.715   8.4525   1.9016   4.4190   1.9016   4.4190   1.9016   4.4190   13.715   8.4525   13.715   8.4525 0.000000 0.000000 
1 1 1   16    0   26 o   25.148   9.6584   9.0677   4.5730   9.0677   4.5730   9.0677   4.5730   25.148   9.6584   25.148   9.6584 0.000000 0.000000 
1 1 1   16    0   28 o   42.100   5.9980   19.084   4.9000   19.084   4.9000   19.084   4.9000   42.100   5.9980   42.100   5.9980 0.000000 0.000000 
1 1 1   16    0   30 o   34.951   7.5555   14.659   4.6283   14.659   4.6283   14.659   4.6283   34.951   7.5555   34.951   7.5555 0.000000 0.000000 
1 1 1   16    0   32 o   11.519   7.5513   0.6998   4.1809   0.6998   4.1809   0.6998   4.1809   11.519   7.5513   11.519   7.5513 0.000000 0.000000 
1 1 1   16    1    1 o  373.323   2.1974  1399.01   16.406  1409.94   23.330  1388.32   23.075  374.763   3.1126  371.883   3.1025 2.879913 4.394742 
1 1 1   16    1    3 o  276.020   1.9377  764.763   10.614  769.017   14.179  759.341   16.007  276.947   2.5600  275.094   2.9094 1.853241 3.875310 
1 1 1   16    1    5 o  205.524   1.7210  424.610   7.0183  433.395   9.4100  413.597   10.536  207.961   2.2624  203.088   2.5939 4.873077 3.441954 
1 1 1   16    1    7 o  128.402   1.5536  165.234   3.9895  166.097   5.6603  164.382   5.6240  128.735   2.1984  128.069   2.1957 0.6660767 3.107120 
1 1 1   16    1    9 f   14.129   4.3680  -0.7421   2.3547   0.0840   3.4109  -1.4942   3.2548   15.099   6.4291   13.159   5.9147 1.940050 8.735929 
1 1 1   16    1   11 o   63.836   2.2259   41.081   2.8366   39.998   4.1054   42.070   3.9239   63.015   3.2575   64.657   3.0344 -1.642456 4.451788 
1 1 1   16    1   13 o   48.460   3.2684   23.745   3.1544   23.117   4.2463   24.518   4.7118   47.772   4.4443   49.147   4.7936 -1.375031 6.536868 
1 1 1   16    1   15 o   21.480   5.0435   4.1201   2.9829  -1.8363   4.8949   7.6388   3.7622   16.284   7.2880   26.676   6.9737 -10.39259 10.08704 
1 1 1   16    1   17 o   64.240   3.0541   40.070   3.7699   35.619   4.6264   48.865   6.5039   59.271   3.9027   69.210   4.6987 -9.938244 6.108115 
1 1 1   16    1   19 o  116.907   2.1890  139.111   5.0632  126.069   7.5021  150.020   6.8617  111.743   3.3568  122.071   2.8105 -10.32771 4.378065 
1 1 1   16    1   21 o   47.907   3.5877   23.508   3.4151   27.127   4.9190   20.141   4.7451   51.532   4.7728   44.281   5.3579 7.250160 7.175439 
1 1 1   16    1   23 o   26.568   5.4106   7.7304   3.1505   10.248   4.3983   5.0775   4.5149   30.472   7.3014   22.664   7.9868 7.807817 10.82129 
1 1 1   16    1   25 o   30.923   5.7510   11.007   3.7181   7.5841   5.2154   14.545   5.3022   26.019   8.6096   35.827   7.6271 -9.808485 11.50210 
1 1 1   16    1   27 o   27.693   5.5126   8.7077   3.1851   9.1804   4.4948   8.2310   4.5140   28.427   7.7111   26.960   7.8799 1.467234 11.02515 
1 1 1   16    1   29 o   25.443   6.0708   7.2942   3.6721   7.8734   5.2096   6.7223   5.1769   26.212   8.6048   24.675   8.5660 1.537683 12.14166 
1 1 1   16    1   31 o   71.914   2.6823   54.314   3.8180   65.476   5.5938   44.579   5.2242   79.045   3.5383   64.782   4.0322 14.26385 5.364522 
1 1 1   16    2    0 o  236.245   2.3572  558.905   11.135  558.905   11.135  558.905   11.135  236.245   2.3572  236.245   2.3572 0.000000 0.000000 
1 1 1   16    2    2 o  122.293   1.5682  149.860   3.8353  148.487   5.4348  151.222   5.4133  121.733   2.2322  122.852   2.2032 -1.119110 3.136377 
1 1 1   16    2    4 o   58.573   2.7211   34.708   3.0478   35.189   3.8055   33.849   5.0899   59.195   3.2143   57.951   4.3916 1.244373 5.442228 
1 1 1   16    2    6 o  185.755   1.6709  346.706   6.1543  339.578   9.2833  352.294   8.2203  184.016   2.5224  187.495   2.1922 -3.478607 3.341879 
1 1 1   16    2    8 o  136.141   1.5375  185.639   4.1835  190.003   6.0505  181.642   5.7907  137.669   2.1975  134.613   2.1509 3.055939 3.074923 
1 1 1   16    2   10 o   34.144   4.2364   11.746   2.7964   10.066   3.5980   14.309   4.4443   30.874   6.0423   37.413   5.9395 -6.538912 8.472713 
1 1 1   16    2   12 o   61.898   2.3307   39.085   2.8481   34.272   4.1991   43.185   3.8759   58.280   3.6025   65.516   2.9580 -7.236626 4.661313 
1 1 1   16    2   14 o   33.336   4.8417   11.400   3.0762   14.664   4.9271   9.3154   3.9380   37.164   6.8875   29.509   6.8066 7.655138 9.683318 
1 1 1   16    2   16 o   52.183   2.8274   27.734   2.9366   25.754   4.2613   29.525   4.0527   50.359   4.2309   54.008   3.7519 -3.649342 5.654871 
1 1 1   16    2   18 o   66.470   3.8792   44.265   4.5383   43.100   5.2593   47.661   8.9801   65.189   4.0339   67.751   6.6273 -2.561096 7.758473 
1 1 1   16    2   20 o   26.260   5.6378   7.4303   3.2304   6.6680   4.6153   8.1625   4.5231   25.151   8.0924   27.369   7.8519 -2.218697 11.27566 
1 1 1   16    2   22 f   85.357   2.3610   73.708   4.0247   79.023   5.7427   68.578   5.6421   88.407   3.2479   82.306   3.4275 6.101006 4.721941 
1 1 1   16    2   24 o  107.306   2.1517  116.555   4.6152  115.661   6.4098  117.517   6.6507  106.898   2.9981  107.714   3.0872 -0.8152618 4.303432 
1 1 1   16    2   26 o   44.711   3.8691   20.918   3.4443   18.355   4.7248   23.825   5.0318   41.723   5.6621   47.698   5.2746 -5.974941 7.738268 
1 1 1   16    2   28 o   64.888   2.9228   43.863   3.7889   41.142   5.2516   46.817   5.4718   62.759   4.1839   67.017   4.0824 -4.257725 5.845613 
1 1 1   16    2   30 o  124.125   2.2869  158.467   5.6324  165.225   8.5885  153.367   7.4609  126.221   3.4022  122.029   3.0570 4.192627 4.573872 
1 1 1   16    2   32 o   58.708   3.1227   37.406   3.6580   36.657   4.9877   38.278   5.3810   58.211   4.2842   59.205   4.5444 -0.9938850 6.245471 
1 1 1   16    3    1 o  188.883   1.6534  358.033   6.2151  362.575   8.4127  352.575   9.2219  190.226   2.2112  187.540   2.4586 2.685333 3.306719 
1 1 1   16    3    3 o  233.221   1.8196  544.354   8.3777  538.966   10.974  551.883   12.971  231.889   2.3662  234.552   2.7650 -2.663635 3.639252 
1 1 1   16    3    5 o  135.638   1.5386  183.854   4.1666  192.866   6.1157  176.048   5.6919  138.728   2.2042  132.548   2.1471 6.179550 3.077109 
1 1 1   16    3    7 o  111.172   1.8159  123.978   4.0355  124.733   5.8085  123.273   5.6108  111.494   2.6048  110.850   2.5308 0.6441116 3.631808 
1 1 1   16    3    9 o   87.678   2.0354   77.119   3.5167   76.467   4.5871   78.047   5.4770   87.266   2.6282   88.091   3.1087 -0.8250809 4.070840 
1 1 1   16    3   11 o   99.501   1.7239   99.576   3.4031   98.171   5.1294  100.680   4.5484   98.845   2.5946  100.156   2.2706 -1.311150 3.447895 
1 1 1   16    3   13 o   75.792   2.5668   58.242   3.5604   57.153   6.4789   58.713   4.2615   75.150   4.3106   76.433   2.7877 -1.283066 5.133513 
1 1 1   16    3   15 o   90.645   1.9117   82.300   3.4548   86.760   5.1372   78.618   4.6682   92.865   2.7660   88.424   2.6396 4.440918 3.823380 
1 1 1   16    3   17 o   52.194   3.4005   28.196   3.2891   26.751   5.7909   28.885   3.9963   50.981   5.6794   53.407   3.7414 -2.425777 6.801054 
1 1 1   16    3   19 o   56.909   5.9633   35.510   5.8533   33.102   10.897   36.487   6.9393   54.302   10.405   59.517   5.8298 -5.214512 11.92665 
1 1 1   16    3   21 o  145.175   2.0355  212.155   5.9061  219.240   8.5469  205.680   8.1708  147.484   2.8976  142.865   2.8596 4.618958 4.071029 
1 1 1   16    3   23 o  113.790   2.1233  130.833   4.8308  127.354   6.7383  134.512   6.9292  112.235   3.0019  115.345   3.0037 -3.110313 4.246589 
1 1 1   16    3   25 o   26.453   5.9073   7.7766   3.6611   10.903   5.1838   4.6654   5.1712   30.638   8.2678   22.268   8.4397 8.370289 11.81466 
1 1 1   16    3   27 o   43.577   4.2444   20.580   3.4677   14.285   4.7843   27.546   5.0332   35.783   6.9326   51.372   4.8988 -15.58867 8.488782 
1 1 1   16    3   29 o  151.653   4.2619  248.774   12.907  243.626   18.630  253.526   17.899  149.776   6.2193  153.531   5.8290 -3.754089 8.523867 
1 1 1   16    3   31 o   52.291   4.6918   32.981   4.8358   37.952   6.7905   27.865   6.8881   57.186   5.9372   47.396   7.2666 9.790295 9.383684 
1 1 1   16    4    0 o   19.499   8.4681   5.5011   3.3903   5.5011   3.3903   5.5011   3.3903   19.499   8.4681   19.499   8.4681 0.000000 0.000000 
1 1 1   16    4    2 o  111.976   1.7266  125.411   3.8414  123.230   5.1266  128.203   5.8009  110.883   2.3117  113.069   2.5652 -2.185562 3.453148 
1 1 1   16    4    4 o   92.373   1.7169   85.590   3.1702   82.758   4.4938   88.395   4.4730   90.847   2.4733   93.899   2.3818 -3.052109 3.433708 
1 1 1   16    4    6 o   76.813   1.8931   58.788   2.8977   64.835   4.3216   53.848   3.9059   80.374   2.6884   73.251   2.6661 7.123749 3.786259 
1 1 1   16    4    8 o   76.586   1.9428   58.606   2.9653   62.478   4.4252   55.450   3.9950   78.863   2.8056   74.308   2.6881 4.554428 3.885554 
1 1 1   16    4   10 o   34.425   4.0255   12.464   2.6550   9.6108   3.7511   15.329   3.7583   30.016   6.4345   38.834   4.8390 -8.817450 8.050984 
1 1 1   16    4   12 o   74.151   3.2132   55.864   4.7345   57.081   6.3866   54.380   7.0542   75.111   4.2514   73.191   4.8190 1.919678 6.426322 
1 1 1   16    4   14 o   38.075   4.0845   13.902   2.9341   17.766   5.3113   12.205   3.5200   41.537   6.3934   34.612   5.0850 6.925346 8.169000 
1 1 1   16    4   16 o   53.762   2.9074   30.130   3.0209   25.681   4.7097   33.239   3.9376   50.177   4.6931   57.347   3.4331 -7.170357 5.814757 
1 1 1   16    4   18 o   74.732   2.2921   56.310   3.4021   56.681   5.1287   56.018   4.5463   74.914   3.4231   74.551   3.0492 0.3630142 4.584204 
1 1 1   16    4   20 o  114.526   3.3949  128.364   6.9452  121.792   8.0729  147.083   13.625  109.642   3.6815  119.410   5.7050 -9.767799 6.789752 
1 1 1   16    4   22 o  132.601   2.5575  177.374   6.3972  175.160   7.8202  181.852   11.122  131.680   2.9694  133.523   4.1649 -1.842850 5.115046 
1 1 1   16    4   24 f   25.571   6.4217   6.9930   4.1118   8.0831   5.0984   4.9648   6.9546   26.833   8.4926   24.309   9.6349 2.523739 12.84347 
1 1 1   16    4   26 o   38.157   4.5384   15.729   3.3762   17.190   4.7759   14.271   4.7735   40.352   5.9178   35.961   6.8824 4.390911 9.076813 
1 1 1   16    4   28 o   52.309   3.4225   28.771   3.5720   26.314   5.0012   31.331   5.1037   49.938   5.0074   54.680   4.6669 -4.741695 6.844977 
1 1 1   16    4   30 o   47.199   3.5754   24.116   3.3625   24.630   4.5996   23.526   4.9279   47.915   4.7997   46.484   5.3007 1.431805 7.150881 
1 1 1   16    5    1 o   58.626   2.5330   34.135   2.9023   36.570   4.6942   32.629   3.6927   60.267   3.8946   56.986   3.2400 3.280716 5.066068 
1 1 1   16    5    3 o   16.715   4.6074   0.8607   2.4561   3.8350   3.4517  -2.1898   3.4956   20.270   6.9987   13.159   5.9942 7.111276 9.214753 
1 1 1   16    5    5 o   64.397   2.1323   41.599   2.7356   42.386   4.0685   40.951   3.6958   64.940   3.1325   63.855   2.8939 1.084824 4.264670 
1 1 1   16    5    7 f  112.211   1.7399  125.598   3.8194  129.972   6.1165  122.801   4.8900  113.764   2.6882  110.657   2.2095 3.106728 3.479747 
1 1 1   16    5    9 o   28.491   4.3540   8.7719   2.4217   6.9658   3.7589   10.054   3.1665   25.552   7.1031   31.431   5.0372 -5.878775 8.707917 
1 1 1   16    5   11 o   67.700   2.8954   46.104   3.8173   47.381   6.1796   45.316   4.8542   68.373   4.5191   67.027   3.6211 1.345978 5.790870 
1 1 1   16    5   13 o   84.441   2.2131   71.470   3.4296   72.588   6.2667   70.991   4.0978   84.799   3.6950   84.084   2.4367 0.7150345 4.426161 
1 1 1   16    5   15 o  118.949   1.8200  142.486   4.3127  140.353   6.3621  144.300   5.8662  118.091   2.6937  119.807   2.4482 -1.715462 3.640029 
1 1 1   16    5   17 o   42.860   3.5564   18.700   3.0358   19.546   4.5418   18.016   4.0816   43.702   5.1963   42.017   4.8570 1.684982 7.112815 
1 1 1   16    5   19 o   40.330   4.3021   16.129   3.2704   19.065   5.8589   14.800   3.9416   42.688   6.8625   37.972   5.1902 4.716118 8.604245 
1 1 1   16    5   21 o   19.720   5.7497   1.7578   3.6444   1.7590   5.5255   1.7568   4.8485   20.210   8.3695   19.229   7.8858 0.9810886 11.49935 
1 1 1   16    5   23 o   40.950   4.4237   17.670   3.6064   16.955   5.2862   18.292   4.9327   40.062   6.5975   41.838   5.8950 -1.775711 8.847498 
1 1 1   16    5   25 o   21.964   5.8714   4.4076   3.5146   3.5508   4.6753   5.5208   5.3294   20.509   7.9588   23.420   8.6344 -2.910797 11.74288 
1 1 1   16    5   27 f   28.661   5.4076   9.8087   3.2429   12.173   4.4657   7.1710   4.7170   32.510   7.0658   24.812   8.1879 7.697639 10.81516 
1 1 1   16    5   29 o   27.114   6.0216   8.9319   3.6412   6.7144   4.7243   12.177   5.7148   23.571   8.1831   30.657   8.8360 -7.085785 12.04314 
1 1 1   16    5   31 o   23.110   5.5002   7.4041   2.9898   7.5758   3.8089   7.1285   4.8257   23.756   7.3074   22.465   8.2226 1.291101 11.00040 
1 1 1   16    6    0 o   13.290   7.7990   2.1918   3.4277   2.1918   3.4277   2.1918   3.4277   13.290   7.7990   13.290   7.7990 0.000000 0.000000 
1 1 1   16    6    2 o   90.518   1.7821   82.176   3.2223   82.717   4.6823   81.690   4.4413   90.794   2.5785   90.242   2.4608 0.5517044 3.564296 
1 1 1   16    6    4 o   97.183   1.9890   96.521   3.7055   88.699   6.0526  101.210   4.6864   93.913   3.2224  100.453   2.3326 -6.540054 3.978086 
1 1 1   16    6    6 o  150.929   1.7246  229.324   5.1749  235.758   7.0066  221.601   7.6761  153.299   2.2853  148.559   2.5835 4.740036 3.449195 
1 1 1   16    6    8 f   42.952   3.1219   17.675   2.5941   22.988   4.4091   14.862   3.2080   47.588   4.6326   38.316   4.1862 9.271896 6.243843 
1 1 1   16    6   10 o   25.907   5.6121   5.6460   3.2872   11.719   5.5617   2.3856   4.0752   32.848   8.4254   18.965   7.4159 13.88368 11.22418 
1 1 1   16    6   12 f   26.137   4.7798   7.5682   2.5108   5.6571   4.1334   8.6857   3.1607   23.594   7.6647   28.680   5.7129 -5.085838 9.559508 
1 1 1   16    6   14 f   20.015   5.0842   3.6090   2.5322   3.6829   4.1600   3.5655   3.1915   20.656   7.6263   19.374   6.7258 1.282703 10.16840 
1 1 1   16    6   16 o   70.338   2.3934   49.900   3.3337   50.525   5.0978   49.432   4.4064   70.675   3.6066   70.002   3.1474 0.6729431 4.786764 
1 1 1   16    6   18 o   28.423   4.5564   9.6255   3.0248   0.2814   4.8606   15.531   3.8642   17.880   7.6458   38.967   4.9583 -21.08734 9.112775 
1 1 1   16    6   20 o   33.800   5.2587   12.295   3.4546   14.541   5.1765   10.491   4.6387   36.636   7.3237   30.964   7.5485 5.672333 10.51743 
1 1 1   16    6   22 o  124.083   2.1357  155.700   5.2987  155.055   7.5697  156.320   7.4197  123.814   3.0569  124.352   2.9833 -0.5375824 4.271391 
1 1 1   16    6   24 o   40.891   4.4681   17.759   3.6376   19.716   5.4653   16.202   4.8741   42.872   6.3739   38.910   6.2634 3.962631 8.936215 
1 1 1   16    6   26 o   50.767   3.5345   26.947   3.5816   28.784   5.0605   25.103   5.0698   52.582   4.8121   48.952   5.1783 3.629406 7.069006 
1 1 1   16    6   28 f   47.145   4.0350   23.782   3.6457   24.017   4.5746   23.373   6.0354   47.906   4.7746   46.384   6.5059 1.521248 8.069907 
1 1 1   16    6   30 o   44.151   3.8598   22.670   3.2013   25.824   4.1258   17.897   5.0750   49.129   4.1989   39.172   6.4778 9.956779 7.719590 
1 1 1   16    7    1 o  123.306   1.6061  152.481   3.9607  154.301   5.6292  150.696   5.5738  124.035   2.2692  122.576   2.2736 1.458443 3.212243 
1 1 1   16    7    3 o   45.784   2.9465   21.114   2.6932   19.522   3.7004   22.907   3.9273   43.950   4.2097   47.618   4.1238 -3.667717 5.892959 
1 1 1   16    7    5 o   60.261   2.5237   36.361   3.0309   33.249   4.0897   40.153   4.5142   57.422   3.5611   63.101   3.5770 -5.678585 5.047403 
1 1 1   16    7    7 o  146.261   1.7969  215.265   5.0132  213.698   8.4580  216.114   6.2244  145.749   2.9016  146.774   2.1204 -1.025284 3.593778 
1 1 1   16    7    9 o  105.994   3.2201  111.961   5.3209  116.971   12.404  110.832   5.8903  106.982   5.7974  105.007   2.8047 1.975494 6.440187 
1 1 1   16    7   11 f   54.118   2.9297   30.796   2.8913   26.649   5.1068   32.753   3.5077   51.190   4.9881   57.046   3.0744 -5.856079 5.859434 
1 1 1   16    7   13 o   32.071   4.2928   11.906   2.5000   7.6313   4.1704   14.304   3.1234   26.598   7.5106   37.544   4.1597 -10.94538 8.585605 
1 1 1   16    7   15 o  148.804   1.7524  222.846   5.2048  219.208   7.5715  226.106   7.1666  147.622   2.5645  149.985   2.3891 -2.362488 3.504899 
1 1 1   16    7   17 o  100.119   1.8918   99.730   3.7134  106.535   5.9461   95.379   4.7546  102.834   2.8911   97.405   2.4407 5.429840 3.783557 
1 1 1   16    7   19 o   25.945   5.9103   7.1179   3.4722   6.5614   5.3858   7.5137   4.5421   25.470   8.7472   26.420   7.9506 -0.9499054 11.82054 
1 1 1   16    7   21 o   56.356   3.3131   32.734   3.7177   30.530   5.3873   34.737   5.1368   54.454   4.9466   58.257   4.4087 -3.802956 6.626146 
1 1 1   16    7   23 o   39.444   4.8924   18.064   3.5855   10.914   5.2819   24.175   4.8829   30.737   8.3686   48.150   5.0704 -17.41325 9.784830 
1 1 1   16    7   25 o   87.853   3.2491   78.468   5.7088   78.468   5.7088  ?   ?    87.853   3.2491  ?   ?       ?      ? 
1 1 1   16    7   27 o   66.284   2.8881   45.483   3.8253   43.228   5.3996   47.755   5.4201   64.581   4.1805   67.987   3.9861 -3.405998 5.776277 
1 1 1   16    7   29 o   18.058   5.4229   1.3793   3.1719   0.2039   3.8034   4.0637   5.7479   15.103   6.6132   21.012   8.5963 -5.908433 10.84578 
1 1 1   16    7   31 o   40.800   5.7337   22.092   4.6436   32.426   6.5363   11.561   6.5982   53.211   6.1418   28.388   9.6840 24.82333 11.46742 
1 1 1   16    8    0 o   49.847   3.9202   25.430   3.8607   25.430   3.8607   25.430   3.8607   49.847   3.9202   49.847   3.9202 0.000000 0.000000 
1 1 1   16    8    2 o   30.615   4.2961   9.8284   2.5789   8.4309   3.6538   11.216   3.6406   28.078   6.6088   33.151   5.4908 -5.073257 8.592163 
1 1 1   16    8    4 o   67.757   2.3525   46.634   3.1591   52.854   4.4165   40.116   4.5205   72.463   3.0474   63.051   3.5848 9.411884 4.705021 
1 1 1   16    8    6 o   87.598   1.8560   76.998   3.2325   78.017   4.8554   76.187   4.3321   88.097   2.7557   87.099   2.4869 0.9973145 3.711943 
1 1 1   16    8    8 o   82.642   2.3605   68.656   3.8611   69.703   5.9203   67.880   5.0935   83.149   3.5600   82.135   3.1007 1.013626 4.721025 
1 1 1   16    8   10 o   69.346   2.1267   47.898   2.8612   50.405   4.7038   46.426   3.6047   70.723   3.3255   67.969   2.6517 2.754036 4.253320 
1 1 1   16    8   12 o   66.115   2.2971   45.327   2.8987   39.626   4.7035   48.818   3.6807   62.569   3.7587   69.661   2.6419 -7.091366 4.594244 
1 1 1   16    8   14 o  114.110   1.8624  130.723   4.2428  135.878   6.2267  126.255   5.7968  116.192   2.6795  112.027   2.5872 4.165794 3.724709 
1 1 1   16    8   16 o   13.937   4.4537  -1.8239   2.5930  -1.3846   4.1698  -2.1008   3.3111   15.174   6.7606   12.701   5.7997 2.472893 8.907448 
1 1 1   16    8   18 o  116.047   2.3091  135.661   5.2528  137.884   8.3249  134.191   6.7709  116.723   3.5661  115.371   2.9344 1.351921 4.618173 
1 1 1   16    8   20 o   31.095   5.2251   10.685   3.2303   8.4858   4.5494   12.921   4.5876   27.719   7.8499   34.470   6.8982 -6.750591 10.45021 
1 1 1   16    8   22 o   13.830   4.5637  -3.7604   3.1293  -5.0512   4.3870  -2.4234   4.4649   12.926   6.1646   14.734   6.7311 -1.808528 9.127402 
1 1 1   16    8   24 o  118.091   2.2714  141.690   5.2773  141.119   6.8682  142.513   8.2456  117.976   2.9108  118.205   3.4878 -0.2288361 4.542886 
1 1 1   16    8   26 o   53.171   3.3600   27.957   3.3146   25.003   3.9252   35.296   6.1877   49.015   4.0041   57.328   5.3968 -8.312557 6.719997 
1 1 1   16    8   28 o   26.577   5.7041   6.9516   2.9204   4.9365   3.3178   13.884   6.1540   20.695   6.8670   32.459   9.1100 -11.76436 11.40825 
1 1 1   16    8   30 o   45.296   3.6983   16.917   2.3705   14.628   2.5183   34.728   7.0238   37.188   3.3858   53.404   6.5761 -16.21581 7.396550 
1 1 1   16    9    1 o  132.365   1.6269  175.804   4.3060  178.084   6.1659  173.634   6.0162  133.199   2.3145  131.530   2.2870 1.668900 3.253827 
1 1 1   16    9    3 o   47.329   3.0673   22.708   2.8885   19.833   4.0354   25.730   4.1364   44.221   4.5627   50.436   4.1007 -6.214870 6.134631 
1 1 1   16    9    5 o   20.946   4.9729   2.9126   2.6716   7.8343   4.3199  -0.1358   3.3998   27.087   7.6425   14.805   6.3648 12.28232 9.945763 
1 1 1   16    9    7 o   25.186   5.4066   6.2695   3.0710   9.4424   4.5878   3.6935   4.1338   29.610   7.6827   20.763   7.6093 8.846491 10.81320 
1 1 1   16    9    9 o  119.233   1.8947  142.547   4.2252  143.982   7.4493  141.866   5.1303  119.563   3.1152  118.903   2.1574 0.6606445 3.789313 
1 1 1   16    9   11 o   23.215   5.0736   5.2530   2.5001   7.3091   4.2865   4.1930   3.0778   26.093   7.6954   20.337   6.6139 5.756214 10.14712 
1 1 1   16    9   13 o  121.313   1.7498  147.391   4.2245  153.605   6.3472  142.450   5.6603  123.574   2.5682  119.052   2.3772 4.521904 3.499527 
1 1 1   16    9   15 o   60.966   2.4225   37.054   2.8284   39.259   4.8020   35.883   3.5000   62.254   3.8568   59.679   2.9324 2.574936 4.844967 
1 1 1   16    9   17 o   28.604   5.0479   8.5518   2.7857   10.313   4.7134   7.6062   3.4534   30.677   7.6901   26.531   6.5412 4.145815 10.09577 
1 1 1   16    9   19 o   83.472   2.4128   70.487   4.0246   66.851   5.5744   74.446   5.8167   81.221   3.4316   85.723   3.3927 -4.502396 4.825616 
1 1 1   16    9   21 o   72.664   2.7982   53.405   3.9919   51.181   5.1298   56.820   6.3560   70.893   3.6180   74.434   4.2696 -3.540573 5.596322 
1 1 1   16    9   23 o  108.971   2.2201  119.628   4.5605  117.391   5.5637  124.209   7.9620  107.729   2.5823  110.214   3.6120 -2.485420 4.440146 
1 1 1   16    9   25 o   97.635   2.2185   94.726   3.5694   92.628   4.0168  102.602   7.7823   95.750   2.0975   99.520   3.9099 -3.770218 4.437021 
1 1 1   16    9   27 f   17.707   5.8028  -3.1647   4.9132  -6.1622   6.6883   0.3488   7.2411   15.691   7.5138   19.723   8.8449 -4.032328 11.60558 
1 1 1   16    9   29 o   42.067   6.0018   24.075   4.9506   30.849   7.4564   18.735   6.6203   48.642   7.6646   35.492   9.2381 13.15027 12.00367 
1 1 1   16   10    0 f  126.801   2.3551  161.239   5.9680  161.239   5.9680  161.239   5.9680  126.801   2.3551  126.801   2.3551 0.000000 0.000000 
1 1 1   16   10    2 o  142.274   1.7573  201.673   4.9244  211.926   7.7451  194.715   6.3799  145.244   2.6663  139.305   2.2899 5.939011 3.514625 
1 1 1   16   10    4 o   58.431   3.3931   33.031   3.8203   40.802   6.5522   29.029   4.7023   63.321   5.1738   53.540   4.3914 9.781506 6.786180 
1 1 1   16   10    6 o   34.244   4.0353   12.020   2.6903   13.950   4.0506   10.496   3.5986   36.961   5.4797   31.527   5.9252 5.433720 8.070639 
1 1 1   16   10    8 o   37.064   4.5573   15.704   2.9390   11.431   5.1979   17.713   3.5633   32.349   8.0554   41.779   4.2645 -9.430206 9.114606 
1 1 1   16   10   10 o  121.389   1.7044  147.669   4.0602  150.494   6.4189  145.786   5.2420  122.294   2.6244  120.483   2.1754 1.811157 3.408791 
1 1 1   16   10   12 o  102.481   1.8793  105.657   3.8289  105.844   5.7384  105.506   5.1404  102.528   2.7985  102.433   2.5092 0.9483337E-01 3.758627 
1 1 1   16   10   14 o   56.431   2.6271   32.297   2.8571   32.002   4.7046   32.470   3.5962   56.133   4.1906   56.729   3.1696 -0.5958748 5.254280 
1 1 1   16   10   16 o   75.784   2.2061   58.944   3.2361   53.714   5.1479   62.361   4.1610   72.859   3.5328   78.708   2.6433 -5.849197 4.412205 
1 1 1   16   10   18 o   25.485   5.0360   7.4599   2.8965   2.8226   4.7578   10.191   3.6511   20.182   7.9786   30.788   6.1470 -10.60648 10.07191 
1 1 1   16   10   20 o   78.961   3.6109   65.519   5.3168   61.659   9.2142   67.446   6.5099   76.674   6.0087   81.249   4.0062 -4.574409 7.221734 
1 1 1   16   10   22 o   57.720   4.3830   34.962   4.7456   37.424   8.3846   33.802   5.7563   58.576   7.1570   56.864   5.0614 1.711948 8.765905 
1 1 1   16   10   24 o   84.277   3.4585   74.579   5.6447   74.334   9.1724   74.729   7.1614   83.655   5.4822   84.898   4.2177 -1.242462 6.916911 
1 1 1   16   10   26 o   37.207   10.146   17.716   7.7562   17.716   7.7562  ?   ?    37.207   10.146  ?   ?       ?      ? 
1 1 1   16   10   28 o   52.826   6.0808   35.380   6.0484   32.865   7.5669   39.830   10.066   52.060   7.2675   53.593   9.7514 -1.532753 12.16164 
1 1 1   16   11    1 o   64.636   2.7934   42.246   3.5576   33.187   4.8963   52.377   5.1780   57.233   4.2774   72.039   3.5939 -14.80536 5.586806 
1 1 1   16   11    3 o  141.152   1.7883  200.550   5.0323  205.281   6.8967  195.163   7.3594  142.966   2.4120  139.338   2.6408 3.627686 3.576560 
1 1 1   16   11    5 o   69.012   2.4585   48.097   3.3841   52.856   4.8415   43.551   4.7321   72.375   3.3447   65.649   3.6041 6.725777 4.916982 
1 1 1   16   11    7 o   24.829   5.3726   6.6318   2.9514   5.0875   4.6434   7.6787   3.8231   23.012   8.1006   26.647   7.0596 -3.634348 10.74514 
1 1 1   16   11    9 o  101.697   1.9309  104.207   3.9235  101.810   5.6347  106.462   5.4665  100.543   2.8021  102.851   2.6575 -2.308075 3.861876 
1 1 1   16   11   11 o   65.272   2.7866   41.978   3.3809   46.414   6.1524   40.060   4.0466   67.529   4.5554   63.014   3.2108 4.514420 5.573249 
1 1 1   16   11   13 f  119.130   2.1301  145.716   4.6319  136.630   8.3651  149.733   5.5624  116.189   3.5998  122.071   2.2784 -5.881660 4.260222 
1 1 1   16   11   15 o   46.433   3.9203   20.918   2.9971   24.502   6.6555   20.006   3.3567   48.435   6.8706   44.430   3.7775 4.004864 7.840565 
1 1 1   16   11   17 o   57.989   5.0636   25.872   3.4439   50.056   12.718   23.958   3.5776   67.406   9.4339   48.572   3.6828 18.83414 10.12726 
1 1 1   16   11   19 o   18.302   5.8802  -4.7863   4.2577   2.7712   8.0126  -7.7599   5.0260   23.718   9.9647   12.886   6.2458 10.83200 11.76038 
1 1 1   16   11   21 o   26.071   7.1453   5.0330   5.6349  -0.3853   7.4760   12.161   8.5744   20.498   9.0979   31.644   11.021 -11.14679 14.29067 
1 1 1   16   11   23 o   46.393   6.7588   25.344   5.9826   22.820   7.7499   29.067   9.4114   43.840   9.1389   48.945   9.9601 -5.105339 13.51752 
1 1 1   16   11   25 o   28.020   7.1320   9.0643   5.1141   8.0587   7.0863   10.157   7.3879   26.890   9.9483   29.151   10.222 -2.261444 14.26401 
1 1 1   16   11   27 o   39.916   7.1192   21.016   5.2140   25.091   10.117   19.542   6.0843   40.086   11.822   39.747   7.9347 0.3384857 14.23833 
1 1 1   16   12    0 o   8.8478   6.3004  -4.9968   4.4332  -4.9968   4.4332  -4.9968   4.4332   8.8478   6.3004   8.8478   6.3004 0.000000 0.000000 
1 1 1   16   12    2 o   45.461   3.8402   21.483   3.4349   17.522   4.9325   25.213   4.7862   41.214   5.9840   49.707   4.8144 -8.493305 7.680305 
1 1 1   16   12    4 o   51.710   4.6406   26.368   4.4649   24.135   5.3151   31.722   8.2299   48.473   5.4825   54.947   7.4889 -6.473660 9.281298 
1 1 1   16   12    6 f   24.866   6.0448   6.1487   3.6507   7.0845   5.2567   5.2769   5.0738   26.107   8.6437   23.625   8.4524 2.481558 12.08953 
1 1 1   16   12    8 o   43.261   5.4857   20.182   4.4490   20.661   5.6038   19.364   7.3172   44.690   6.2696   41.833   9.0036 2.857033 10.97144 
1 1 1   16   12   10 o   70.095   2.9802   49.235   4.0929   53.026   6.5752   46.837   5.2296   72.181   4.5546   68.008   3.8448 4.172577 5.960471 
1 1 1   16   12   12 f  109.935   2.3238  123.607   4.9709  115.314   7.8567  129.143   6.4190  106.675   3.6825  113.194   2.8354 -6.519493 4.647634 
1 1 1   16   12   14 o   72.325   4.0854   53.121   5.7298   50.650   7.1961   57.401   9.4711   70.302   5.1180   74.348   6.3694 -4.046379 8.170865 
1 1 1   16   12   16 o   88.648   3.0568   81.736   4.2252   77.979   9.6017   82.638   4.7052   86.751   5.5341   90.545   2.5983 -3.794327 6.113664 
1 1 1   16   12   18 o   25.747   6.2252   6.1850   3.0843   8.5814   7.7330   5.7317   3.3635   28.518   10.412   22.976   6.8271 5.541786 12.45042 
1 1 1   16   12   20 o   88.629   3.3349   82.511   5.5748   78.905   9.4916   84.410   6.8882   86.540   5.4839   90.717   3.7965 -4.177177 6.669831 
1 1 1   16   12   22 o   73.860   3.6855   56.221   5.2314   61.324   8.8438   53.474   6.4884   75.947   5.8224   71.773   4.5201 4.174652 7.370959 
1 1 1   16   12   24 o   54.826   4.7697   32.892   5.0154   31.729   8.2280   33.579   6.3267   53.380   7.7071   56.273   5.6215 -2.892902 9.539399 
1 1 1   16   12   26 o   33.913   6.5085   15.756   4.6853   11.727   7.2173   18.690   6.1596   29.060   10.112   38.766   8.1972 -9.705996 13.01702 
1 1 1   16   12   28 o   20.705   6.1336   2.9031   4.5265  -1.7146   6.1795   8.2493   6.6491   16.718   7.7490   24.691   9.5099 -7.973341 12.26725 
1 1 1   16   13    1 o  127.205   2.0253  163.058   5.1511  160.071   7.3298  165.973   7.2405  126.040   2.9077  128.371   2.8201 -2.331123 4.050688 
1 1 1   16   13    3 o   40.591   4.3842   17.023   3.5223   17.164   5.3869   16.918   4.6553   40.642   6.6273   40.541   5.7415 0.1011429 8.768478 
1 1 1   16   13    5 f  110.047   2.3581  122.147   5.1869  116.527   7.2162  128.153   7.4606  107.423   3.3588  112.670   3.3108 -5.247139 4.716254 
1 1 1   16   13    7 o   58.657   3.6059   35.475   4.1859   30.234   5.9964   40.455   5.8459   54.285   5.5231   63.029   4.6375 -8.744534 7.211874 
1 1 1   16   13    9 o   76.002   2.7283   58.492   3.9272   58.794   6.7405   58.337   4.8321   75.984   4.4355   76.021   3.1781 -0.3778839E-01 5.456575 
1 1 1   16   13   11 o  110.012   2.2461  122.435   4.6025  121.561   8.1382  122.846   5.5807  109.527   3.7151  110.496   2.5253 -0.9693146 4.492159 
1 1 1   16   13   13 o  129.122   2.1482  166.874   5.0494  171.618   9.3820  164.939   5.9912  130.164   3.6039  128.080   2.3388 2.083420 4.296322 
1 1 1   16   13   15 o   41.758   4.9198   18.811   2.9807   18.595   7.1612   18.857   3.2782   40.470   9.0731   43.047   3.8077 -2.576908 9.839656 
1 1 1   16   13   17 o   50.198   5.9161   21.856   3.0768   36.992   12.042   20.799   3.1824   55.205   11.296   45.191   3.5210 10.01398 11.83225 
1 1 1   16   13   19 o   44.572   5.8968   23.639   4.6827   19.678   8.2738   25.505   5.6799   40.065   10.276   49.079   5.7865 -9.014034 11.79355 
1 1 1   16   13   21 o   49.034   5.0939   25.536   4.6850   29.119   8.3791   23.906   5.6509   50.760   8.2536   47.308   5.9724 3.451408 10.18782 
1 1 1   16   13   23 o   65.776   4.1677   46.006   5.3354   46.659   8.5924   45.597   6.8066   65.682   6.5409   65.870   5.1667 -0.1881332 8.335361 
1 1 1   16   13   25 o   26.192   6.6110   7.4871   4.5966   14.639   7.2900   2.7675   5.9222   32.408   10.138   19.976   8.4876 12.43130 13.22195 
1 1 1   16   13   27 o   21.965   6.2414   5.3817   4.4823   8.9156   6.0310   1.0207   6.6996   25.233   9.1965   18.698   8.4405 6.535284 12.48272 
1 1 1   16   14    0 o  237.178   3.6167  566.062   17.147  566.062   17.147  566.062   17.147  237.178   3.6167  237.178   3.6167 0.000000 0.000000 
1 1 1   16   14    2 o   32.391   5.8583   11.690   3.8572   13.779   5.2216   9.1808   5.7225   35.641   7.5553   29.142   8.9554 6.498850 11.71669 
1 1 1   16   14    4 o  110.426   2.4479  123.712   5.3836  133.695   7.5112  113.165   7.7203  115.090   3.2632  105.762   3.6498 9.327347 4.895890 
1 1 1   16   14    6 o   49.582   4.2771   25.931   3.9126   24.062   6.8853   26.823   4.7549   47.893   7.1883   51.270   4.6371 -3.377483 8.554177 
1 1 1   16   14    8 o   38.598   4.8506   15.694   3.4480   16.262   5.9735   15.410   4.2224   38.502   8.0215   38.695   5.4560 -0.1933403 9.701126 
1 1 1   16   14   10 o   51.315   3.7900   25.708   3.6489   30.969   6.6237   23.416   4.3722   54.709   6.0535   47.920   4.5620 6.788918 7.580030 
1 1 1   16   14   12 o  123.318   2.1951  154.778   5.0216  150.733   8.9007  156.667   6.0819  121.878   3.6515  124.757   2.4375 -2.879478 4.390293 
1 1 1   16   14   14 o   98.647   2.4898  102.705   4.2393   90.851   8.2217  106.997   4.9477   94.219   4.3631  103.075   2.4000 -8.856079 4.979624 
1 1 1   16   14   16 o   58.660   2.7845   0.0000   0.0000  ?   ?    34.846   3.2668  ?   ?    58.660   2.7845      ?      ? 
1 1 1   16   14   18 o   52.854   4.6366   28.565   4.6924   35.012   8.1585   25.378   5.7361   56.735   7.1899   48.972   5.8565 7.762981 9.273254 
1 1 1   16   14   20 o   67.501   3.8957   46.402   4.9900   55.005   8.8083   42.336   6.0554   71.409   6.1675   63.592   4.7612 7.817455 7.791430 
1 1 1   16   14   22 f   62.529   4.5509   44.087   5.2868   35.833   8.7257   48.875   6.6455   56.694   7.6954   68.363   4.8604 -11.66851 9.101811 
1 1 1   16   14   24 o   45.255   5.5407   23.923   4.8365   28.914   7.7914   20.794   6.1691   49.050   7.9422   41.459   7.7277 7.591190 11.08135 
1 1 1   16   14   26 f   16.017   5.3557  -3.1672   4.5121  -4.3584   6.3567  -1.9575   6.4057   15.413   7.3675   16.621   7.7752 -1.207907 10.71139 
1 1 1   16   15    1 o   77.464   2.7603   61.088   4.2588   58.535   6.2304   63.328   5.8348   75.879   4.1055   79.048   3.6906 -3.169548 5.520516 
1 1 1   16   15    3 o  108.677   2.5122  119.153   5.2516  121.107   8.7414  118.050   6.5692  109.193   4.0027  108.162   3.0368 1.030914 5.024325 
1 1 1   16   15    5 o   13.621   4.7162 -10.9129   4.2170  -9.6696   6.5104 -11.8116   5.5351   14.849   7.1796   12.392   6.1175 2.456506 9.432413 
1 1 1   16   15    7 o   53.598   4.0888   28.742   4.0208   31.938   7.4847   27.446   4.7671   55.324   6.7644   51.871   4.5952 3.452854 8.177578 
1 1 1   16   15    9 o   52.320   4.3299   27.578   3.9000   30.248   7.9951   26.745   4.4676   53.439   7.4806   51.202   4.3627 2.236298 8.659851 
1 1 1   16   15   11 o   41.049   5.7075   18.003   3.7353   19.324   8.3330   17.671   4.1786   40.697   10.239   41.401   5.0464 -0.7043610 11.41500 
1 1 1   16   15   13 o   66.300   3.9042   42.911   4.9068   54.943   8.7874   37.459   5.9148   72.360   6.0720   60.240   4.9094 12.12018 7.808445 
1 1 1   16   15   15 o   32.093   6.5936   11.952   3.1624   8.9640   11.757   12.185   3.2834   29.970   12.283   34.216   4.7981 -4.245777 13.18726 
1 1 1   16   15   17 o   49.991   5.3800   34.979   2.7150   19.084   8.4449   36.811   2.8672   39.581   10.495   60.400   2.3735 -20.81866 10.75994 
1 1 1   16   15   19 o   29.270   6.7860   9.4951   4.4766   15.405   7.6904   6.4661   5.5055   34.412   10.343   24.127   8.7874 10.28536 13.57203 
1 1 1   16   15   21 o   92.032   3.8469   89.660   7.0647   82.046   9.6858   98.314   10.327   87.797   5.5160   96.266   5.3637 -8.469360 7.693898 
1 1 1   16   15   23 o   20.273   6.0869   2.6527   4.4789  -1.1524   6.9611   5.3409   5.8508   18.307   8.3805   22.239   8.8300 -3.931463 12.17381 
1 1 1   16   15   25 o   33.757   6.4522   17.958   5.3503   6.7661   8.6050   25.011   6.8312   23.399   10.094   44.116   8.0402 -20.71678 12.90446 
1 1 1   16   16    0 o   42.666   6.8006   19.609   5.4446   19.609   5.4446   19.609   5.4446   42.666   6.8006   42.666   6.8006 0.000000 0.000000 
1 1 1   16   16    2 o   47.855   4.5607   23.043   4.1324   26.318   7.2868   21.491   5.0172   50.020   7.2838   45.690   5.4905 4.330620 9.121375 
1 1 1   16   16    4 o   19.820   5.7132   1.5022   3.6009   4.1319   5.5535  -0.4054   4.7300   22.637   8.6973   17.004   7.4106 5.633390 11.42631 
1 1 1   16   16    6 o   68.152   3.1320   48.614   4.1158   42.423   6.5042   52.749   5.3153   64.220   5.0640   72.084   3.6868 -7.863792 6.263932 
1 1 1   16   16    8 o  110.666   2.3979  126.257   5.1209  115.589   8.2151  133.036   6.5489  106.556   3.8548  114.776   2.8529 -8.219910 4.795700 
1 1 1   16   16   10 o   23.840   6.0767   4.1793   3.5898   9.6108   6.4766   1.7706   4.3130   29.379   9.5943   18.302   7.4601 11.07707 12.15336 
1 1 1   16   16   12 o   45.199   5.7504   24.071   3.8445   20.912   8.8538   24.805   4.2678   41.339   10.646   49.059   4.3496 -7.720058 11.50073 
1 1 1   16   16   14 o   79.158   2.8380   64.222   3.8405   64.887   7.8081   64.010   4.4110   78.852   4.9511   79.464   2.7755 -0.6116028 5.675953 
1 1 1   16   16   16 o   68.410   3.3758   49.117   3.1920   47.595   8.4084   49.373   3.4502   66.895   6.2847   69.924   2.4671 -3.029221 6.751652 
1 1 1   16   16   18 o   57.671   4.6451   37.639   4.9713   34.381   8.5193   39.321   6.1216   54.563   7.8068   60.779   5.0360 -6.215866 9.290158 
1 1 1   16   16   20 o   51.765   6.0072   32.184   6.0099   33.352   8.0961   30.751   8.9693   53.889   7.5119   49.641   9.3763 4.247723 12.01431 
1 1 1   16   16   22 o   24.229   6.5594   6.9134   4.4339   10.161   6.9335   4.6665   5.7673   27.131   9.8634   21.326   8.6495 5.805525 13.11875 
1 1 1   16   16   24 o   42.648   6.9861   24.620   5.5118   29.365   9.9110   22.496   6.6321   43.451   11.300   41.845   8.2174 1.606564 13.97212 
1 1 1   16   17    1 f   19.369   5.7266   1.3610   3.7362   0.3180   5.4568   2.2815   5.1263   18.705   8.0528   20.033   8.1441 -1.328556 11.45312 
1 1 1   16   17    3 o   69.511   3.5814   50.420   4.6583   48.048   8.0544   51.612   5.7101   67.876   5.9332   71.147   4.0129 -3.270729 7.162839 
1 1 1   16   17    5 o   41.612   5.4106   19.016   4.3350   19.573   6.2212   18.490   6.0438   42.215   7.6498   41.008   7.6536 1.207066 10.82115 
1 1 1   16   17    7 o   26.193   6.0586   7.6360   3.7821   3.9969   6.4420   9.5502   4.6721   23.170   9.2447   29.216   7.8334 -6.046463 12.11719 
1 1 1   16   17    9 o   32.394   5.8427   14.106   4.1087   2.9204   8.4808   17.537   4.6968   23.975   10.171   40.813   5.7539 -16.83846 11.68535 
1 1 1   16   17   11 o   34.325   6.5791   12.867   4.0224   16.569   8.6980   11.860   4.5366   36.228   11.022   32.422   7.1865 3.806782 13.15812 
1 1 1   16   17   13 o   14.636   4.9379  -4.4790   3.3077  -4.5258   6.7739  -4.4643   3.7903   17.287   8.0512   11.985   5.7193 5.301663 9.875793 
1 1 1   16   17   15 o   74.385   3.5081   63.441   3.8098   49.705   8.8220   66.590   4.2240   67.711   6.5144   81.059   2.6055 -13.34795 7.016130 
1 1 1   16   17   17 o   84.979   2.9116   76.379   3.2673   72.472   9.0305   76.968   3.5047   82.593   5.4669   87.365   2.0058 -4.772148 5.823198 
1 1 1   16   17   19 o   63.976   4.8990   47.054   6.2538   44.627   8.4978   49.922   9.2370   62.318   6.8180   65.634   7.0367 -3.315994 9.797965 
1 1 1   16   17   21 o   17.516   5.6217   0.1512   4.2570   0.1584   6.3587   0.1454   5.7308   17.846   8.1173   17.186   7.7796 0.6601543 11.24339 
1 1 1   16   18    0 o   11.747   7.9380  -1.6025   5.2620  -1.6025   5.2620  -1.6025   5.2620   11.747   7.9380   11.747   7.9380 0.000000 0.000000 
1 1 1   16   18    2 o   65.604   3.3319   44.289   4.3630   47.104   6.4237   41.878   5.9445   67.513   4.7574   63.696   4.6663 3.816685 6.663864 
1 1 1   16   18    4 o   47.834   5.2637   25.451   4.4611   24.274   7.9915   25.984   5.3768   45.832   9.0402   49.835   5.3946 -4.003586 10.52739 
1 1 1   16   18    6 o   34.514   6.2508   15.018   4.7281   7.2714   7.9159   19.314   5.8953   26.832   10.368   42.195   6.9857 -15.36300 12.50155 
1 1 1   16   18    8 o   29.640   6.2584   10.360   3.9073   9.5319   6.7362   10.780   4.7967   28.648   9.7847   30.631   7.8056 -1.983265 12.51672 
1 1 1   16   18   10 o   27.411   6.3410   7.7704   3.7295   10.978   6.8834   6.4373   4.4373   30.567   9.8876   24.254   7.9415 6.312733 12.68196 
1 1 1   16   18   12 o   44.372   5.1716   24.451   3.8509   15.472   6.7905   28.708   4.6754   36.049   9.3435   52.695   4.4364 -16.64553 10.34325 
1 1 1   16   18   14 o   63.049   5.9825   48.854   4.1426   43.332   12.612   49.522   4.3859   56.601   11.541   69.497   3.1555 -12.89644 11.96495 
1 1 1   16   18   16 o   73.173   3.5526   57.742   3.8444   53.920   9.2061   58.549   4.2310   70.427   6.5360   75.918   2.7866 -5.491508 7.105188 
1 1 1   16   18   18 o   31.172   7.5587   13.919   5.6811   13.820   7.6639   14.040   8.4640   31.279   10.437   31.064   10.937 0.2148457 15.11741 
1 1 1   16   18   20 o   29.560   7.5839   15.383   5.5968   13.268   6.9465   19.296   9.4488   28.088   9.9059   31.033   11.486 -2.944498 15.16775 
1 1 1   16   19    1 o   46.939   5.5921   24.775   5.1050   21.952   7.1859   27.650   7.2537   43.577   8.5498   50.301   7.2103 -6.724113 11.18422 
1 1 1   16   19    3 o   28.984   7.6877   9.3307   5.6225   6.8648   11.756   10.062   6.4021   28.668   12.059   29.300   9.5390 -0.6315174 15.37532 
1 1 1   16   19    5 o   60.827   3.7166   39.648   4.3856   33.499   6.7157   44.221   5.7910   56.222   5.9725   65.433   4.4251 -9.211254 7.433208 
1 1 1   16   19    7 o   21.462   6.1936   2.8318   4.1717   4.3243   6.3694   1.7106   5.5207   23.158   9.2073   19.767   8.2865 3.390560 12.38712 
1 1 1   16   19    9 o   15.666   5.2247  -6.0410   4.1331  -1.7583   6.5977  -8.8072   5.3025   18.501   8.3625   12.832   6.2656 5.668785 10.44937 
1 1 1   16   19   11 o   33.345   5.7221   14.073   3.9569   9.0171   6.3851   17.225   5.0417   27.143   9.5046   39.546   6.3745 -12.40317 11.44427 
1 1 1   16   19   13 o   51.796   6.8126   38.763   5.0964   21.364   11.696   42.841   5.6622   39.328   12.893   64.265   4.4054 -24.93681 13.62528 
1 1 1   16   19   15 o   41.956   5.3955   20.366   3.7778   22.309   7.6929   19.748   4.3367   41.177   9.5236   42.736   5.0739 -1.558849 10.79090 
1 1 1   16   19   17 o   66.581   3.6147   55.722   2.5806   38.848   8.0732   57.643   2.7235   57.659   7.0008   75.502   1.8036 -17.84236 7.229403 
1 1 1   16   19   19 o   33.908   6.2371   16.148   4.7171   8.3122   6.3173   26.022   7.0916   23.852   9.2523   43.964   8.3666 -20.11232 12.47422 
1 1 1   16   20    0 o   15.404   9.5117   2.6112   5.6174   2.6112   5.6174   2.6112   5.6174   15.404   9.5117   15.404   9.5117 0.000000 0.000000 
1 1 1   16   20    2 f   39.168   5.4155   17.021   4.1353   23.052   6.1215   11.959   5.6085   46.310   6.6092   32.026   8.5806 14.28410 10.83093 
1 1 1   16   20    4 o   49.778   4.3460   25.737   4.2598   31.861   6.7653   21.714   5.4832   54.502   6.2064   45.053   6.0854 9.449780 8.692029 
1 1 1   16   20    6 o   33.123   5.4942   14.139   3.9996   5.1162   6.3816   19.977   5.1328   23.254   9.2254   42.991   5.9697 -19.73686 10.98843 
1 1 1   16   20    8 o   20.896   5.9314   1.6415   3.7881   8.5565   6.6344  -1.7033   4.6142   26.645   9.6521   15.148   6.8965 11.49789 11.86275 
1 1 1   16   20   10 o   33.783   5.8421   13.483   3.8194   12.517   6.3958   14.019   4.7617   32.210   9.3684   35.356   6.9825 -3.145557 11.68427 
1 1 1   16   20   12 o   31.124   7.2150   12.486   4.6072   14.162   10.445   12.081   5.1335   30.964   11.921   31.284   8.1313 -0.3200855 14.42995 
1 1 1   16   20   14 o   17.943   5.7580  -0.6548   4.4673  -2.8792   7.1554   0.7661   5.7187   17.669   8.2469   18.218   8.0378 -0.5485363 11.51591 
1 1 1   16   20   16 o   18.004   4.8483   3.3427   2.9826  -7.8140   6.5293   6.2846   3.3529   13.938   6.8435   22.071   6.8696 -8.133131 9.696639 
1 1 1   16   21    1 o   44.187   4.8401   21.992   4.1183   18.749   5.9205   25.032   5.7325   40.256   7.6303   48.117   5.9568 -7.861023 9.680149 
1 1 1   16   21    3 o   43.907   4.7573   20.873   4.1527   23.991   6.2682   18.435   5.5438   46.813   6.6949   41.000   6.7607 5.812992 9.514653 
1 1 1   16   21    5 o   29.225   6.2581   10.136   3.9839   9.1380   5.9837   10.931   5.3393   27.959   9.2220   30.491   8.4623 -2.532526 12.51620 
1 1 1   16   21    7 o   24.971   6.7360   0.9034   5.0774  -6.0817   6.1350   16.089   9.0457   15.245   7.2752   34.698   11.339 -19.45290 13.47196 
1 1 1   16   21    9 o   17.920   5.5836   0.8373   3.7708   0.4498   6.3885   1.0445   4.6713   18.710   8.3513   17.131   7.4138 1.579294 11.16728 
1 1 1   16   21   11 o   23.116   5.6582   6.5160   3.6242  -0.2526   6.6584   9.3657   4.3203   18.573   8.3977   27.660   7.5854 -9.087303 11.31635 
1 1 1   16   21   13 o   25.804   5.8315   9.6138   3.4767   6.5121   6.9100   10.665   4.0231   22.488   9.3389   29.121   6.9865 -6.633453 11.66302 
1 1 1   16   21   15 o   22.639   5.8847   6.7447   3.3960   5.0772   6.8825   7.2814   3.9044   21.486   9.1400   23.793   7.4147 -2.307182 11.76933 
1 1 1   16   22    0 o   12.358   8.4609  -1.8098   6.2871  -1.8098   6.2871  -1.8098   6.2871   12.358   8.4609   12.358   8.4609 0.000000 0.000000 
1 1 1   16   22    2 o   27.849   6.7639   10.345   4.6628   7.8268   6.7304   12.669   6.4660   25.062   9.5904   30.636   9.5407 -5.573801 13.52782 
1 1 1   16   22    4 o   15.595   5.1329  -3.3124   4.0331  -8.4962   6.5473  -0.1427   5.1197   14.443   7.0362   16.746   7.4753 -2.302979 10.26588 
1 1 1   16   22    6 o   19.078   5.8660   1.3061   3.9614   3.7540   6.8444   0.0730   4.8578   21.562   9.1412   16.595   7.3538 4.966202 11.73205 
1 1 1   16   22    8 o   44.822   5.8504   25.684   4.9970   15.210   7.0126   36.489   7.1222   32.974   9.8700   56.669   6.2840 -23.69516 11.70071 
1 1 1   16   22   10 o   14.340   4.9736  -5.0144   4.0644 -14.4309   9.8236  -3.0696   4.4644   15.483   7.7282   13.197   6.2626 2.286374 9.947148 
1 1 1   16   22   12 o   23.640   6.1311   6.6114   3.5068   11.191   6.5969   4.8078   4.1402   27.200   9.6472   20.081   7.5690 7.119154 12.26210 
1 1 1   16   23    1 f   20.855   5.9610   4.8655   3.8477   5.5006   5.5266   4.2681   5.3603   21.507   8.5686   20.202   8.2893 1.305038 11.92196 
1 1 1   16   23    3 o   16.605   5.1243  -1.9884   3.7957 -10.7247   5.5371   5.7565   5.2134   11.851   5.8993   21.359   8.3805 -9.508362 10.24866 
1 1 1   16   23    5 o   21.065   5.7147   4.3309   3.6944   11.187   5.7753  -0.4179   4.8064   26.903   9.0600   15.227   6.9676 11.67545 11.42940 
1 1 1   16   23    7 o   19.338   5.4600   3.2412   3.7694  -4.0094   6.0020   7.9635   4.8438   14.855   7.1146   23.822   8.2844 -8.966465 10.92006 
1 1 1   16   23    9 o   17.767   5.2897   0.2595   3.8064  -8.5173   6.1164   5.8071   4.8628   13.614   6.6664   21.919   8.2147 -8.305274 10.57934 
1 1 1   17    0    1 o   21.621   8.2809   6.4597   3.3652   6.4597   3.3652   6.4597   3.3652   21.621   8.2809   21.621   8.2809 0.000000 0.000000 
1 1 1   17    0    3 o  137.195   2.6038  188.882   7.1389  188.882   7.1389  188.882   7.1389  137.195   2.6038  137.195   2.6038 0.000000 0.000000 
1 1 1   17    0    5 o   13.674   8.1177   2.2459   3.7847   2.2459   3.7847   2.2459   3.7847   13.674   8.1177   13.674   8.1177 0.000000 0.000000 
1 1 1   17    0    7 o   79.441   2.8245   63.509   4.4752   63.509   4.4752   63.509   4.4752   79.441   2.8245   79.441   2.8245 0.000000 0.000000 
1 1 1   17    0    9 o  133.957   2.2881  179.923   6.1263  179.923   6.1263  179.923   6.1263  133.957   2.2881  133.957   2.2881 0.000000 0.000000 
1 1 1   17    0   11 o  207.568   2.6590  432.323   11.035  432.323   11.035  432.323   11.035  207.568   2.6590  207.568   2.6590 0.000000 0.000000 
1 1 1   17    0   13 o   39.351   5.1558   15.950   4.0452   15.950   4.0452   15.950   4.0452   39.351   5.1558   39.351   5.1558 0.000000 0.000000 
1 1 1   17    0   15 o  128.130   2.4614  164.777   6.3023  164.777   6.3023  164.777   6.3023  128.130   2.4614  128.130   2.4614 0.000000 0.000000 
1 1 1   17    0   17 o   59.916   3.9058   36.619   4.6397   36.619   4.6397   36.619   4.6397   59.916   3.9058   59.916   3.9058 0.000000 0.000000 
1 1 1   17    0   19 o   19.547   9.3855   5.8670   4.2027   5.8670   4.2027   5.8670   4.2027   19.547   9.3855   19.547   9.3855 0.000000 0.000000 
1 1 1   17    0   21 o   72.848   3.9301   54.049   5.6909   54.049   5.6909   54.049   5.6909   72.848   3.9301   72.848   3.9301 0.000000 0.000000 
1 1 1   17    0   23 o   20.724   10.507   6.9881   5.3759   6.9881   5.3759   6.9881   5.3759   20.724   10.507   20.724   10.507 0.000000 0.000000 
1 1 1   17    0   25 o   11.155   7.5041  -1.0774   4.6090  -1.0774   4.6090  -1.0774   4.6090   11.155   7.5041   11.155   7.5041 0.000000 0.000000 
1 1 1   17    0   27 o   73.014   4.3841   55.048   6.3541   55.048   6.3541   55.048   6.3541   73.014   4.3841   73.014   4.3841 0.000000 0.000000 
1 1 1   17    0   29 o   52.614   4.8425   29.720   5.0147   29.720   5.0147   29.720   5.0147   52.614   4.8425   52.614   4.8425 0.000000 0.000000 
1 1 1   17    1    0 o   82.933   2.6754   69.167   4.4274   69.167   4.4274   69.167   4.4274   82.933   2.6754   82.933   2.6754 0.000000 0.000000 
1 1 1   17    1    2 o   73.204   2.1871   53.943   3.1430   53.907   4.0729   53.997   4.9417   73.220   2.7813   73.187   3.3761 0.3347015E-01 4.374150 
1 1 1   17    1    4 o   79.822   2.0402   63.896   3.2295   65.518   4.9231   62.671   4.2789   80.681   3.0509   78.963   2.7095 1.718002 4.080369 
1 1 1   17    1    6 o   59.039   2.5403   35.198   2.9921   35.892   4.1148   34.419   4.3588   59.677   3.4475   58.401   3.7318 1.276619 5.080530 
1 1 1   17    1    8 o   60.732   2.3735   37.123   2.8781   34.227   4.0082   40.205   4.1352   58.278   3.4388   63.186   3.2722 -4.907825 4.746900 
1 1 1   17    1   10 o  148.224   1.6300  220.579   4.8317  216.784   6.8140  224.417   6.8523  146.938   2.3187  149.509   2.2916 -2.571548 3.259997 
1 1 1   17    1   12 o   57.646   2.7259   33.715   3.1380   34.633   4.3591   32.729   4.5210   58.485   3.7267   56.806   3.9793 1.679508 5.451869 
1 1 1   17    1   14 o   14.394   4.5731  -1.8108   2.7815  -3.2373   3.9971  -0.4715   3.8730   13.402   6.2198   15.386   6.7057 -1.983873 9.146170 
1 1 1   17    1   16 o  111.764   2.0292  125.906   4.5342  122.704   6.4350  129.063   6.3900  110.339   2.9160  113.189   2.8227 -2.850533 4.058424 
1 1 1   17    1   18 o   64.823   2.7499   42.659   3.5544   43.169   4.8602   42.072   5.2116   65.278   3.7227   64.367   4.0483 0.9111176 5.499767 
1 1 1   17    1   20 o   24.235   5.6860   5.7915   3.3825   8.9679   4.8729   2.8378   4.6990   28.402   8.1505   20.067   7.9305 8.334505 11.37199 
1 1 1   17    1   22 o   52.363   3.5423   28.697   3.6824   32.274   5.1788   25.039   5.2372   55.830   4.6380   48.897   5.3554 6.933075 7.084564 
1 1 1   17    1   24 o   63.674   3.0410   41.734   3.8683   44.278   5.5047   39.252   5.4371   65.635   4.1934   61.712   4.4053 3.923870 6.082005 
1 1 1   17    1   26 o   22.943   5.7229   5.7934   3.2781   5.6498   4.5713   5.9455   4.7033   22.718   8.0334   23.169   8.1531 -0.4507904 11.44588 
1 1 1   17    1   28 o   18.990   5.4637   3.0038   3.2549   3.3168   4.4575   2.6463   4.7639   19.196   7.6789   18.783   7.7745 0.4133396 10.92735 
1 1 1   17    1   30 o   17.443   5.1485   1.7441   3.2296   4.9672   4.4305  -1.9105   4.7178   20.403   7.7888   14.483   6.7351 5.920671 10.29694 
1 1 1   17    2    1 o  119.950   1.6324  144.390   3.9152  140.095   5.4952  148.818   5.5797  118.135   2.3258  121.764   2.2912 -3.629158 3.264815 
1 1 1   17    2    3 o   32.423   3.9443   10.952   2.4891   10.211   3.6171   11.618   3.4306   31.066   6.0371   33.780   5.0778 -2.714039 7.888604 
1 1 1   17    2    5 o  103.432   1.7136  107.436   3.5413  101.376   4.9871  113.600   5.0295  100.479   2.4816  106.385   2.3638 -5.905899 3.427289 
1 1 1   17    2    7 o   74.384   2.1075   55.841   3.1234   50.986   4.4612   60.509   4.3743   71.179   3.1338   77.588   2.8189 -6.409454 4.215095 
1 1 1   17    2    9 f   27.410   4.9899   7.9845   2.7672   6.5931   3.7803   9.5906   4.0616   24.921   7.1878   29.899   6.9232 -4.977951 9.979709 
1 1 1   17    2   11 o  121.658   1.7135  148.688   4.1603  149.691   6.0944  147.812   5.6932  122.023   2.4972  121.292   2.3469 0.7306824 3.426955 
1 1 1   17    2   13 o   28.241   4.8857   8.4203   2.7906   11.760   4.1757   5.7249   3.7514   33.140   6.5327   23.343   7.2666 9.797501 9.771378 
1 1 1   17    2   15 o   39.322   4.6742   15.495   3.5158   12.201   4.4610   20.896   5.7119   33.702   6.8565   44.942   6.3547 -11.24033 9.348472 
1 1 1   17    2   17 o   34.431   4.9446   12.407   3.2149   14.803   5.2538   10.972   4.0647   36.943   7.3717   31.919   6.5919 5.024042 9.889186 
1 1 1   17    2   19 o   43.694   3.7250   19.995   3.1575   14.516   4.4509   25.546   4.4801   37.387   5.9525   50.000   4.4801 -12.61295 7.450030 
1 1 1   17    2   21 o   52.625   3.4656   28.435   3.6384   30.793   5.3759   26.441   4.9425   54.622   4.9210   50.629   4.8811 3.993362 6.931156 
1 1 1   17    2   23 o   22.904   6.0665   5.1080   3.7501   4.9596   5.4407   5.2423   5.1761   22.838   8.6565   22.969   8.5015 -0.1314888 12.13303 
1 1 1   17    2   25 o   27.160   5.4949   8.3791   3.3354   12.401   4.8140   4.6653   4.6256   32.746   7.5069   21.574   8.0264 11.17186 10.98981 
1 1 1   17    2   27 o   22.609   6.0470   5.4110   3.7463   5.3546   5.2071   5.4714   5.3939   22.491   8.4852   22.728   8.6179 -0.2372990 12.09409 
1 1 1   17    2   29 o   32.416   5.1596   13.352   3.2554   12.563   4.4099   14.297   4.8259   31.461   7.1664   33.370   7.4250 -1.909674 10.31926 
1 1 1   17    3    0 o   7.1483   5.1728  -5.3532   3.4435  -5.3532   3.4435  -5.3532   3.4435   7.1483   5.1728   7.1483   5.1728 0.000000 0.000000 
1 1 1   17    3    2 o   19.357   5.1519   2.9846   2.6579   2.5437   4.3936   3.2391   3.3380   19.613   7.6938   19.101   6.8536 0.5114994 10.30370 
1 1 1   17    3    4 o   36.067   3.8558   13.220   2.7164   13.487   4.3516   13.049   3.4770   36.291   5.9953   35.843   4.8503 0.4483376 7.711626 
1 1 1   17    3    6 o   93.575   1.7986   87.657   3.3592   92.038   4.9483   83.911   4.5749   95.730   2.5845   91.419   2.5022 4.311745 3.597288 
1 1 1   17    3    8 o  131.448   1.6335  173.340   4.2858  174.617   6.2723  172.223   5.8699  131.888   2.3779  131.009   2.2403 0.8788147 3.266982 
1 1 1   17    3   10 o  100.312   1.9290  100.929   3.8087  102.945   5.9651   99.541   4.9487  101.105   2.9500   99.520   2.4863 1.584549 3.857968 
1 1 1   17    3   12 o  108.272   3.0999  121.528   5.2624  122.979   5.8699  115.584   11.878  110.541   2.6551  106.002   5.6026 4.538628 6.199889 
1 1 1   17    3   14 o   30.707   5.4180   10.533   3.3378   12.234   4.3817   8.1823   5.1521   33.793   6.7217   27.621   8.4993 6.172342 10.83605 
1 1 1   17    3   16 o   93.868   2.2294   89.106   4.1672   90.586   5.6638   87.358   6.1532   94.765   2.9884   92.971   3.3092 1.794418 4.458833 
1 1 1   17    3   18 f   35.948   4.5554   13.596   3.2067   14.624   4.6686   12.677   4.4121   37.543   6.2178   34.353   6.6593 3.189449 9.110811 
1 1 1   17    3   20 o   18.026   5.3212  -0.6533   3.4852   4.2910   5.1345  -4.8780   4.7461   22.234   8.4148   13.817   6.5156 8.416804 10.64242 
1 1 1   17    3   22 f   50.703   4.9076   28.144   4.8291   29.238   6.2251   26.492   7.6526   52.484   5.9305   48.923   7.8210 3.560764 9.815285 
1 1 1   17    3   24 o   45.837   5.0399   23.234   4.1989   23.836   5.1655   22.062   7.2090   47.715   5.4129   43.959   8.5032 3.756222 10.07986 
1 1 1   17    3   26 o   22.443   6.3873   3.4488   4.6737  -1.0630   6.9284   7.2163   6.3312   19.212   8.6329   25.673   9.4162 -6.460539 12.77469 
1 1 1   17    3   28 o   22.110   6.0554   2.9519   3.7450   11.154   6.9238  -0.4401   4.4525   28.644   9.9100   15.576   6.9617 13.06825 12.11090 
1 1 1   17    3   30 o   34.288   4.7175   14.106   3.1248   14.986   4.1424   12.943   4.7598   36.475   5.6785   32.100   7.5349 4.374516 9.435063 
1 1 1   17    4    1 o   94.007   1.8985   89.095   3.5419   86.270   5.3035   91.370   4.7587   92.627   2.8628   95.388   2.4944 -2.761528 3.797081 
1 1 1   17    4    3 o   47.718   3.1794   23.567   2.8975   21.277   4.7410   24.932   3.6608   45.725   5.1842   49.711   3.6820 -3.986404 6.358752 
1 1 1   17    4    5 o   78.477   2.1395   60.864   3.2889   67.192   5.3107   56.926   4.1888   81.693   3.2504   75.262   2.7828 6.431152 4.278955 
1 1 1   17    4    7 o  173.318   1.6115  301.280   5.5773  304.419   8.1348  298.495   7.6615  174.154   2.3355  172.482   2.2209 1.672485 3.222933 
1 1 1   17    4    9 o   32.810   4.4938   11.468   2.8211   10.524   4.4479   12.103   3.6490   31.210   7.2568   34.409   5.3024 -3.199053 8.987548 
1 1 1   17    4   11 o  101.792   2.0828  104.346   4.2165  103.649   5.6624  105.214   6.3173  101.451   2.7907  102.132   3.0927 -0.6815491 4.165674 
1 1 1   17    4   13 o   35.224   4.3701   13.246   2.9600   11.021   4.3370   15.186   4.0499   31.942   6.9811   38.506   5.2588 -6.563248 8.740220 
1 1 1   17    4   15 o   67.969   2.4545   45.729   3.3006   54.147   5.1384   39.815   4.3065   73.174   3.5111   62.763   3.4308 10.41090 4.908950 
1 1 1   17    4   17 o  102.181   2.1279  103.678   4.2182  111.851   6.9702   98.955   5.2986  105.218   3.3122   99.144   2.6722 6.074127 4.255749 
1 1 1   17    4   19 o   51.942   4.4054   27.702   3.8876   29.225   8.0365   27.237   4.4419   52.259   7.6891   51.626   4.3020 0.6333008 8.810773 
1 1 1   17    4   21 o   23.438   5.8392   5.3798   3.4562   7.6474   5.1288   3.4934   4.6779   26.274   8.5379   20.601   7.9679 5.672804 11.67831 
1 1 1   17    4   23 f   40.570   4.9838   18.010   3.9182   21.657   5.6958   14.733   5.3986   45.066   6.3193   36.074   7.7083 8.992779 9.967517 
1 1 1   17    4   25 o   16.997   5.1995  -0.1192   3.3668   2.9485   4.9008  -2.8609   4.6331   19.601   7.9648   14.393   6.6859 5.208083 10.39900 
1 1 1   17    4   27 o   20.755   5.8508   4.1704   3.6743   5.2816   5.2704   3.1196   5.1251   21.931   8.4626   19.579   8.0815 2.351748 11.70153 
1 1 1   17    4   29 o   21.803   5.5301   6.4885   3.0640   5.9109   4.1548   7.1771   4.5365   21.010   7.6356   22.596   8.0015 -1.586172 11.06013 
1 1 1   17    5    0 o  109.715   2.6728  120.866   5.8572  120.866   5.8572  120.866   5.8572  109.715   2.6728  109.715   2.6728 0.000000 0.000000 
1 1 1   17    5    2 f   71.939   2.1501   52.030   3.0917   52.939   4.4638   51.191   4.2862   72.538   3.0769   71.340   3.0040 1.197350 4.300153 
1 1 1   17    5    4 o   59.449   2.4152   35.489   2.8631   37.112   4.2489   34.139   3.8750   60.678   3.5012   58.219   3.3279 2.459190 4.830488 
1 1 1   17    5    6 o   51.623   3.1113   27.783   2.9974   24.710   5.1179   29.387   3.6980   49.254   5.1954   53.993   3.4245 -4.738884 6.222512 
1 1 1   17    5    8 o   63.712   3.0849   41.309   3.4618   40.962   6.7166   41.434   4.0397   63.305   5.3050   64.119   3.1501 -0.8144035 6.169784 
1 1 1   17    5   10 o   47.218   3.0719   22.615   2.8679   23.064   4.4184   22.288   3.7701   47.566   4.6444   46.871   4.0218 0.6953239 6.143752 
1 1 1   17    5   12 f   33.799   4.5961   12.103   3.0367   10.776   4.3276   13.391   4.2621   31.560   7.0377   36.038   5.9133 -4.478460 9.192178 
1 1 1   17    5   14 o   79.508   2.3093   64.489   3.6269   58.177   5.3995   69.678   4.8960   75.856   3.5590   83.160   2.9437 -7.303482 4.618659 
1 1 1   17    5   16 o  106.644   2.2672  119.554   4.4696  101.695   7.6661  128.752   5.5014  100.141   3.8277  113.148   2.4311 -13.00736 4.534443 
1 1 1   17    5   18 o   79.627   2.3552   64.577   3.6988   61.537   5.6465   66.862   4.8954   77.887   3.6248   81.367   3.0082 -3.479652 4.710439 
1 1 1   17    5   20 o   20.543   5.6895   3.1483   3.4340   1.6295   5.2591   4.2772   4.5340   19.523   8.1300   21.563   7.9616 -2.039860 11.37907 
1 1 1   17    5   22 o   78.079   2.9986   64.696   4.5211   54.158   6.9977   72.246   5.9233   72.088   4.8536   84.069   3.5228 -11.98061 5.997290 
1 1 1   17    5   24 o   16.666   5.1906  -0.8914   3.4880  -3.9176   5.1345   1.7018   4.7530   14.826   6.9416   18.506   7.7190 -3.679734 10.38119 
1 1 1   17    5   26 o   18.680   5.5562   1.6021   3.5191   1.0450   4.7797   2.2616   5.2004   17.827   7.6013   19.532   8.1059 -1.704206 11.11242 
1 1 1   17    5   28 o   23.938   5.6750   7.2379   3.2003   6.5420   4.3791   8.0357   4.6886   22.912   7.8857   24.965   8.1632 -2.052160 11.34999 
1 1 1   17    6    1 o   64.929   2.3516   42.529   3.0488   40.172   4.3429   44.819   4.2810   63.137   3.4392   66.722   3.2081 -3.585560 4.703215 
1 1 1   17    6    3 o  121.534   1.6730  148.478   4.0577  137.376   5.7419  159.554   5.7351  116.971   2.4544  126.096   2.2741 -9.124557 3.345980 
1 1 1   17    6    5 o   73.541   2.2685   54.537   3.2587   54.221   5.1904   54.742   4.1867   73.307   3.5402   73.776   2.8374 -0.4683990 4.536952 
1 1 1   17    6    7 o   43.029   3.2215   18.531   2.7340   20.564   4.3143   17.166   3.5342   44.932   4.8010   41.127   4.2967 3.804829 6.442903 
1 1 1   17    6    9 o   71.493   2.2739   52.356   3.1707   47.721   4.9424   55.597   4.1333   68.681   3.5981   74.305   2.7813 -5.624268 4.547758 
1 1 1   17    6   11 o   37.602   4.8112   13.198   3.3340   20.547   6.2155   10.229   3.9505   44.369   7.0044   30.835   6.5976 13.53350 9.622348 
1 1 1   17    6   13 o   60.984   2.9819   38.436   3.4470   35.513   5.7705   40.059   4.2981   58.990   4.8911   62.978   3.4124 -3.988243 5.963827 
1 1 1   17    6   15 f   14.704   4.7735  -2.3519   2.9043  -2.6233   5.4035  -2.2416   3.4441   16.534   7.5105   12.874   5.8938 3.660366 9.546942 
1 1 1   17    6   17 o   44.065   4.3274   19.767   3.3537   21.015   6.6110   19.334   3.8917   44.604   7.4108   43.527   4.4704 1.076843 8.654775 
1 1 1   17    6   19 o   29.277   5.5366   9.5116   3.2275   9.4314   5.3590   9.5573   4.0429   29.057   8.6142   29.496   6.9577 -0.4384403 11.07314 
1 1 1   17    6   21 o   35.538   5.5700   15.197   3.8433   10.748   6.3193   17.809   4.8417   30.128   9.4418   40.949   5.9119 -10.82127 11.13995 
1 1 1   17    6   23 o   30.551   5.8444   10.614   3.6908   8.5787   5.0470   12.953   5.4114   27.469   8.4039   33.632   8.1242 -6.163483 11.68883 
1 1 1   17    6   25 o   23.940   5.4889   5.5162   3.5898   11.123   4.9297  -0.8126   5.2377   30.864   7.9416   17.015   7.5792 13.84861 10.97786 
1 1 1   17    6   27 o   21.184   5.6723   4.8738   3.3046   4.5760   4.7916   5.1439   4.5635   20.892   8.0675   21.476   7.9758 -0.5838699 11.34456 
1 1 1   17    6   29 o   67.238   2.6532   46.387   3.4994   40.533   4.4485   55.888   5.6678   62.011   3.5869   72.466   3.9107 -10.45446 5.306492 
1 1 1   17    7    0 f  141.357   2.3610  200.380   6.6707  200.380   6.6707  200.380   6.6707  141.357   2.3610  141.357   2.3610 0.000000 0.000000 
1 1 1   17    7    2 o   49.732   2.9145   24.871   2.8858   28.441   4.2620   21.850   3.9215   53.021   4.0192   46.444   4.2217 6.576103 5.828913 
1 1 1   17    7    4 o   56.021   2.8045   31.733   3.0845   31.927   4.8533   31.601   3.9951   56.101   4.3254   55.941   3.5708 0.1603050 5.608931 
1 1 1   17    7    6 o   73.428   2.2290   54.514   3.2361   53.386   4.9366   55.365   4.2853   72.711   3.3946   74.145   2.8898 -1.434059 4.458066 
1 1 1   17    7    8 o   29.445   4.6373   9.6920   2.7552   5.6546   4.1530   12.866   3.6823   23.452   7.6828   35.437   5.1955 -11.98476 9.274675 
1 1 1   17    7   10 o   51.218   3.1489   26.757   3.1599   26.374   4.9749   27.015   4.0910   50.818   4.8948   51.617   3.9629 -0.7992325 6.297898 
1 1 1   17    7   12 o   86.479   2.2650   75.491   3.9092   74.672   5.6991   76.219   5.3722   86.009   3.3130   86.949   3.0893 -0.9393539 4.529906 
1 1 1   17    7   14 o   68.432   2.3554   46.221   3.1154   51.638   5.2307   43.242   3.8782   71.389   3.6635   65.476   2.9616 5.912582 4.710894 
1 1 1   17    7   16 f   24.170   5.4277   6.1802   2.9087   5.5557   4.8072   6.5408   3.6534   23.702   8.2520   24.638   7.0530 -0.9355640 10.85546 
1 1 1   17    7   18 o   25.355   5.4267   6.7644   2.9095   8.1640   4.7953   5.9489   3.6603   27.208   8.1654   23.502   7.1502 3.705912 10.85348 
1 1 1   17    7   20 o   20.057   5.6803   1.6661   3.5683   6.0474   5.6440  -1.2513   4.6055   24.320   8.8934   15.794   7.0691 8.526136 11.36068 
1 1 1   17    7   22 f   41.506   4.2187   17.915   3.4698   21.642   5.2655   15.054   4.6130   45.320   5.8093   37.693   6.1191 7.626518 8.437495 
1 1 1   17    7   24 o   33.938   4.9867   13.545   3.3450   8.7595   4.7926   18.091   4.6708   26.987   8.1760   40.889   5.7115 -13.90277 9.973414 
1 1 1   17    7   26 f   20.504   5.7400   3.7390   3.4270   2.1666   4.3382   6.3488   5.5891   17.780   7.3927   23.229   8.7829 -5.449348 11.48002 
1 1 1   17    7   28 o   15.634   4.8082   1.3924   2.7420   1.4471   3.4617   1.3003   4.4921   15.114   6.4574   16.153   7.1258 -1.039787 9.616363 
1 1 1   17    8    1 o   74.224   2.3161   55.306   3.4189   53.171   4.5631   58.039   5.1621   72.625   3.1416   75.823   3.4041 -3.198624 4.632177 
1 1 1   17    8    3 o  110.502   1.9083  123.109   4.1682  121.199   6.3740  124.536   5.5095  109.698   2.9052  111.307   2.4749 -1.608727 3.816505 
1 1 1   17    8    5 f   45.222   3.4877   21.516   3.0342   18.135   4.7617   23.827   3.9369   41.986   5.6706   48.457   4.0623 -6.471283 6.975482 
1 1 1   17    8    7 o   99.142   2.0631   98.944   4.0796   97.625   5.5514  100.494   6.0153   98.449   2.8194   99.834   3.0126 -1.385201 4.126140 
1 1 1   17    8    9 o   56.045   2.9926   31.943   3.2874   31.696   5.1787   32.110   4.2546   55.775   4.6425   56.315   3.7775 -0.5398483 5.985144 
1 1 1   17    8   11 o   33.621   4.4943   12.138   2.9041   10.454   4.4206   13.417   3.8519   31.052   7.2439   36.190   5.3218 -5.137657 8.988650 
1 1 1   17    8   13 o  125.085   1.7717  157.231   4.3276  158.367   6.9216  156.502   5.5451  125.374   2.7604  124.797   2.2217 0.5765076 3.543380 
1 1 1   17    8   15 o   85.328   2.0932   72.069   3.4400   78.423   5.7976   68.617   4.2736   88.092   3.2907   82.565   2.5880 5.526482 4.186468 
1 1 1   17    8   17 o   47.679   3.6662   26.256   3.0620   16.121   5.0826   32.030   3.8363   39.160   6.4896   56.198   3.4132 -17.03778 7.332428 
1 1 1   17    8   19 o   63.552   2.9097   41.646   3.5674   40.774   5.8336   42.167   4.5088   62.790   4.6453   64.313   3.5053 -1.523415 5.819472 
1 1 1   17    8   21 o   20.114   5.8487   2.1896   3.8926   4.2028   4.9316  -1.1380   6.3402   21.603   8.2260   18.626   8.3164 2.977127 11.69743 
1 1 1   17    8   23 o   62.532   2.9999   40.823   3.7492   41.376   5.2320   40.239   5.3754   63.023   4.1508   62.040   4.3322 0.9827423 5.999775 
1 1 1   17    8   25 o   40.544   6.5901   20.851   5.2406   23.642   7.6347   18.364   7.2065   43.424   9.0847   37.665   9.5493 5.758907 13.18028 
1 1 1   17    8   27 o   42.929   4.0397   19.622   3.0842   17.859   3.5659   24.857   6.1447   40.512   4.4011   45.345   6.7755 -4.833099 8.079421 
1 1 1   17    9    0 o   37.400   6.8965   15.498   4.6625   15.498   4.6625   15.498   4.6625   37.400   6.8965   37.400   6.8965 0.000000 0.000000 
1 1 1   17    9    2 o   96.148   1.9519   93.053   3.7500   93.785   5.4297   92.384   5.1854   96.497   2.8134   95.799   2.7064 0.6980057 3.903846 
1 1 1   17    9    4 o   68.462   2.5655   45.806   3.4224   54.669   5.6683   40.721   4.2934   73.441   3.8591   63.483   3.3815 9.958504 5.130989 
1 1 1   17    9    6 o  106.450   2.0073  114.049   4.2620  113.000   5.8065  115.273   6.2756  105.946   2.7403  106.954   2.9338 -1.008255 4.014523 
1 1 1   17    9    8 o   72.080   2.4561   53.317   3.4153   49.147   5.4973   55.938   4.3585   69.641   3.9468   74.519   2.9244 -4.877441 4.912198 
1 1 1   17    9   10 o   85.435   2.0780   74.235   3.4809   69.819   5.3978   77.380   4.5545   83.168   3.2451   87.703   2.5966 -4.534592 4.156076 
1 1 1   17    9   12 o   53.657   2.9448   29.370   3.0577   28.907   4.9743   29.652   3.8766   53.199   4.6752   54.114   3.5819 -0.9156418 5.889645 
1 1 1   17    9   14 o   39.170   3.7354   15.055   2.7928   18.163   4.8879   13.549   3.4030   41.922   5.8298   36.419   4.6721 5.502861 7.470888 
1 1 1   17    9   16 o   28.006   5.2185   7.6152   2.8142   12.162   5.1561   5.6861   3.3585   33.031   7.8998   22.981   6.8207 10.04957 10.43694 
1 1 1   17    9   18 o   33.322   5.3475   12.540   3.4897   10.937   5.0059   14.056   4.8675   31.005   8.0159   35.640   7.0802 -4.635546 10.69507 
1 1 1   17    9   20 o   59.982   3.0792   37.146   3.6938   37.539   5.2487   36.761   5.1993   60.297   4.3524   59.667   4.3569 0.6302299 6.158388 
1 1 1   17    9   22 o   57.185   4.6671   34.912   4.3692   34.279   4.9288   37.236   9.4411   57.420   4.2919   56.950   8.2889 0.4692650 9.334141 
1 1 1   17    9   24 o   83.079   3.0530   72.491   4.1427   73.044   4.6861   70.510   8.8629   84.766   2.7642   81.392   5.4446 3.373940 6.106071 
1 1 1   17    9   26 o   15.317   4.7189   0.9056   2.3691   1.3812   2.6425  -1.0425   5.3482   14.372   5.8457   16.262   7.4096 -1.890105 9.437859 
1 1 1   17   10    1 o  112.382   1.9253  127.146   4.3023  127.240   5.7836  127.030   6.4376  112.468   2.5712  112.295   2.8664 0.1733856 3.850643 
1 1 1   17   10    3 o  117.621   2.3431  140.311   5.4284  143.494   7.1332  135.932   8.3676  119.318   2.9891  115.924   3.6091 3.394363 4.686175 
1 1 1   17   10    5 o  132.218   2.0056  176.159   5.2953  173.445   7.6709  178.629   7.3188  131.216   2.9230  133.220   2.7469 -2.003357 4.011152 
1 1 1   17   10    7 o   39.936   4.3665   17.080   3.3065   14.277   4.9931   19.269   4.4127   36.452   7.1023   43.419   5.0815 -6.967312 8.732903 
1 1 1   17   10    9 o  127.972   1.7700  163.797   4.4603  170.036   7.0023  159.537   5.7861  129.951   2.6942  125.993   2.2962 3.957680 3.539948 
1 1 1   17   10   11 o   63.995   2.5783   40.706   3.1744   44.257   5.3613   38.789   3.9392   66.007   4.0611   61.982   3.1777 4.024593 5.156607 
1 1 1   17   10   13 o   70.593   2.3423   49.949   3.1707   51.933   5.3446   48.871   3.9387   71.561   3.7343   69.626   2.8285 1.934685 4.684587 
1 1 1   17   10   15 o   80.615   2.1385   65.606   3.2692   66.051   5.6003   65.376   4.0264   80.681   3.4706   80.549   2.4994 0.1320572 4.276917 
1 1 1   17   10   17 o   97.955   2.4088   97.294   4.6227   95.884   5.9483   99.445   7.3454   97.227   3.0590   98.683   3.7217 -1.455421 4.817517 
1 1 1   17   10   19 o   24.587   5.5057   6.7428   3.0800   5.4091   4.4995   7.9187   4.2250   22.740   7.9772   26.434   7.5904 -3.694550 11.01133 
1 1 1   17   10   21 o   21.096   5.7610   4.2039   3.3987   5.9287   3.6863  -5.5723   8.7763   23.037   7.2097   19.155   8.9875 3.881979 11.52195 
1 1 1   17   10   23 o   46.188   8.7947   25.020   7.8318   25.020   7.8318  ?   ?    46.188   8.7947  ?   ?       ?      ? 
1 1 1   17   10   25 o   49.788   5.2037   30.126   4.7790   24.425   7.4257   34.156   6.2438   43.901   8.7676   55.675   5.6074 -11.77401 10.40735 
1 1 1   17   10   27 o   16.565   5.3550  -2.6345   4.1392  -7.6170   5.6077   3.3295   6.1352   13.145   6.4242   19.984   8.5693 -6.839067 10.70994 
1 1 1   17   11    0 o  116.136   2.5927  135.464   6.0155  135.464   6.0155  135.464   6.0155  116.136   2.5927  116.136   2.5927 0.000000 0.000000 
1 1 1   17   11    2 o   39.891   4.4918   16.653   3.4934   18.589   5.0312   14.851   4.8542   42.485   5.9212   37.296   6.7561 5.188915 8.983575 
1 1 1   17   11    4 o  154.446   1.7158  239.888   5.2952  235.916   7.6130  243.611   7.3700  153.188   2.4849  155.704   2.3667 -2.516769 3.431568 
1 1 1   17   11    6 o   99.541   2.5652   99.527   5.0494   95.455   6.6049  105.254   7.8331   97.183   3.3982  101.899   3.8435 -4.716080 5.130331 
1 1 1   17   11    8 o   59.928   2.7570   36.683   3.2375   35.236   5.0590   37.686   4.2133   58.825   4.3000   61.031   3.4517 -2.205647 5.514053 
1 1 1   17   11   10 o  147.400   2.1957  219.219   6.4415  219.445   9.5947  219.033   8.6914  147.404   3.2546  147.396   2.9483 0.7720947E-02 4.391446 
1 1 1   17   11   12 o  101.606   2.1603  104.275   4.3882  104.251   6.2953  104.298   6.1201  101.580   3.0987  101.632   3.0109 -0.5219269E-01 4.320572 
1 1 1   17   11   14 o   42.161   3.7953   18.679   3.1338   16.694   4.7788   20.177   4.1510   39.994   5.9745   44.328   4.6821 -4.334167 7.590563 
1 1 1   17   11   16 o   81.340   4.4197   70.156   7.1800   65.263   9.9842   75.396   10.333   78.312   6.3747   84.368   6.1237 -6.056580 8.839436 
1 1 1   17   11   18 o   21.603   6.2111   3.0519   3.4222   4.8074   8.0209   2.6612   3.7839   24.825   10.155   18.381   7.1544 6.444134 12.42229 
1 1 1   17   11   20 o   47.500   5.3892   24.933   4.6825   26.604   8.1928   24.123   5.7064   47.527   8.9473   47.473   6.0101 0.5424881E-01 10.77847 
1 1 1   17   11   22 o   37.260   6.8997   16.862   5.2152   19.257   7.6561   14.788   7.1234   39.788   9.6963   34.732   9.8186 5.055904 13.79940 
1 1 1   17   11   24 o   20.773   6.2143   2.9364   4.3682   5.5036   6.9837   1.2865   5.5987   23.072   9.4634   18.475   8.0570 4.597429 12.42862 
1 1 1   17   11   26 o   21.360   6.1439   5.2666   4.2019   2.9046   5.8120   7.8532   6.0821   19.051   8.2576   23.668   9.0996 -4.616896 12.28784 
1 1 1   17   12    1 o   76.635   3.9615   65.685   5.1793   72.017   6.1233   49.764   9.7094   84.335   3.6303   68.935   7.0424 15.40026 7.923065 
1 1 1   17   12    3 o  110.169   2.3445  122.616   5.1329  122.153   6.8761  123.200   7.7138  109.999   3.1255  110.339   3.4955 -0.3395996 4.689074 
1 1 1   17   12    5 o   21.041   6.4249  -0.7250   3.8456   5.4430   9.1557  -2.0463   4.2375   27.342   10.977   14.740   6.6802 12.60161 12.84971 
1 1 1   17   12    7 o  175.356   2.2044  310.427   7.7261  313.828   10.772  306.824   11.087  176.377   3.0538  174.334   3.1798 2.043076 4.408752 
1 1 1   17   12    9 o   39.819   4.5665   15.520   3.4706   19.930   6.1179   13.428   4.2143   43.596   7.0165   36.042   5.8464 7.554565 9.133021 
1 1 1   17   12   11 o   59.810   3.4870   39.472   3.6345   30.872   6.6693   43.105   4.3348   54.383   6.1317   65.236   3.3224 -10.85238 6.973980 
1 1 1   17   12   13 f   35.728   5.3723   12.606   3.2294   17.294   6.8977   11.289   3.6547   38.985   9.0187   32.470   5.8403 6.514603 10.74464 
1 1 1   17   12   15 o   45.676   6.8376   15.585   3.2407   38.593   13.829   14.248   3.3335   54.226   12.917   37.126   4.4894 17.10015 13.67526 
1 1 1   17   12   17 o  113.288   2.7070  129.477   4.8357  134.895   11.071  128.200   5.3757  113.891   4.8602  112.684   2.3853 1.206573 5.413962 
1 1 1   17   12   19 o   82.173   3.2808   73.527   4.1832   65.236   9.3243   75.616   4.6806   78.022   5.9754   86.323   2.7111 -8.301216 6.561661 
1 1 1   17   12   21 o   31.714   7.1199   12.227   5.3763   7.2095   7.8211   16.722   7.4027   26.499   10.292   36.930   9.8416 -10.43135 14.23990 
1 1 1   17   12   23 o   55.545   4.4668   33.511   4.8288   40.242   8.0191   29.683   6.0482   59.316   6.7596   51.774   5.8409 7.542034 8.933585 
1 1 1   17   12   25 o   33.700   5.6555   17.913   5.1454   1.3552   8.2945   28.271   6.5602   19.468   9.0060   47.932   6.8432 -28.46432 11.31095 
1 1 1   17   13    0 o   66.659   5.3484   45.874   7.0407   45.874   7.0407   45.874   7.0407   66.659   5.3484   66.659   5.3484 0.000000 0.000000 
1 1 1   17   13    2 o   38.799   5.4905   16.427   3.9597   15.415   6.7882   16.948   4.8751   37.116   9.1830   40.482   6.0213 -3.366024 10.98104 
1 1 1   17   13    4 o  143.150   3.1094  195.653   6.9573  230.273   16.609  188.286   7.6619  149.588   5.5517  136.712   2.8022 12.87640 6.218775 
1 1 1   17   13    6 o  110.290   2.4551  122.974   5.4127  119.430   7.5090  126.807   7.8094  108.644   3.4558  111.937   3.4883 -3.292595 4.910250 
1 1 1   17   13    8 o   62.450   3.3834   42.210   3.8744   33.744   6.5858   46.690   4.7913   57.040   5.7729   67.861   3.5302 -10.82036 6.766741 
1 1 1   17   13   10 o  121.693   2.1998  145.968   5.0608  161.659   8.9152  138.507   6.1472  126.188   3.5325  117.198   2.6226 8.989769 4.399600 
1 1 1   17   13   12 o  103.886   2.3606  107.493   4.4394  114.490   8.3897  104.772   5.2319  105.872   3.9622  101.901   2.5672 3.971001 4.721138 
1 1 1   17   13   14 o  104.603   2.8905  113.630   4.7196  110.977   10.755  114.263   5.2524  102.885   5.2267  106.321   2.4701 -3.435539 5.780960 
1 1 1   17   13   16 o  109.685   2.4232  126.599   4.5154  114.808   9.0181  130.545   5.2163  105.598   4.2700  113.772   2.2925 -8.174385 4.846488 
1 1 1   17   13   18 o   90.554   3.0371   91.095   4.2108   75.857   9.3827   94.939   4.7120   84.294   5.5654   96.813   2.4336 -12.51875 6.074209 
1 1 1   17   13   20 o   21.781   6.5077   1.0794   5.0011   6.6329   7.7015  -2.9696   6.5761   25.895   10.178   17.668   8.1119 8.226665 13.01535 
1 1 1   17   13   22 o   51.132   4.9302   29.846   4.8152   31.125   8.0999   29.147   5.9882   50.954   7.9482   51.309   5.8354 -0.3552742 9.860343 
1 1 1   17   13   24 o   27.906   6.4176   11.170   4.4906   18.283   6.7305   5.4635   6.0286   34.869   9.4258   20.943   8.7118 13.92622 12.83517 
1 1 1   17   14    1 o  109.527   2.2497  121.420   4.9179  112.815   6.9703  129.950   6.9397  105.613   3.2999  113.440   3.0587 -7.827492 4.499499 
1 1 1   17   14    3 o   24.118   6.3537   4.8898   3.9175   7.0402   6.8131   3.8277   4.7882   26.819   9.7747   21.416   8.1199 5.403456 12.70743 
1 1 1   17   14    5 o  142.748   2.0877  206.111   5.8940  203.927   9.0051  207.747   7.7957  141.975   3.1714  143.520   2.7159 -1.544907 4.175362 
1 1 1   17   14    7 o   28.263   5.9780   8.6609   3.5185   9.6452   5.9574   8.1336   4.3603   29.387   9.1590   27.140   7.6849 2.246702 11.95596 
1 1 1   17   14    9 o   68.492   3.5996   47.447   4.2391   50.503   8.6525   46.481   4.8627   69.363   6.2371   67.621   3.5956 1.741982 7.199250 
1 1 1   17   14   11 o   39.922   5.7550   20.341   3.6794   13.530   7.9475   22.199   4.1511   33.467   10.604   46.378   4.4753 -12.91127 11.51005 
1 1 1   17   14   13 o   76.354   3.5394   56.795   4.0575   67.515   10.158   54.760   4.4259   79.303   6.4049   73.405   3.0147 5.898308 7.078900 
1 1 1   17   14   15 o  113.662   2.4013  131.564   4.6561  131.475   9.4881  131.592   5.3437  113.103   4.1944  114.221   2.3392 -1.118713 4.802625 
1 1 1   17   14   17 o  107.536   2.2103   0.0000   0.0000  ?   ?   117.025   4.7538  ?   ?   107.536   2.2103      ?      ? 
1 1 1   17   14   19 o   29.790   7.1701   10.516   5.1647   13.955   7.7095   7.7170   6.9563   33.196   10.434   26.384   9.8375 6.812653 14.34021 
1 1 1   17   14   21 o   58.043   4.2801   36.395   4.7464   41.888   8.1904   33.617   5.8241   60.474   6.7719   55.613   5.2363 4.860676 8.560208 
1 1 1   17   14   23 o   20.514   6.0384   4.8939   4.1416   3.3679   5.9329   6.3445   5.7842   19.227   8.3385   21.801   8.7361 -2.573801 12.07690 
1 1 1   17   15    0 o  124.223   3.0941  155.499   7.6766  155.499   7.6766  155.499   7.6766  124.223   3.0941  124.223   3.0941 0.000000 0.000000 
1 1 1   17   15    2 o   41.815   5.3527   16.905   4.2018   30.681   7.2292   9.8772   5.1635   53.928   6.7027   29.702   8.3475 24.22544 10.70546 
1 1 1   17   15    4 o   57.646   3.9765   32.041   4.3397   42.608   7.8246   27.347   5.2154   63.808   6.1314   51.484   5.0651 12.32397 7.952910 
1 1 1   17   15    6 f   37.215   5.8354   15.658   4.2387   13.791   6.0737   17.430   5.9181   34.771   8.7375   39.659   7.7373 -4.888248 11.67087 
1 1 1   17   15    8 o   50.786   4.0013   27.482   3.8486   25.715   6.4494   28.459   4.7961   49.076   6.5708   52.496   4.5681 -3.419319 8.002664 
1 1 1   17   15   10 o   18.897   5.8177   0.8655   3.5496   0.1956   7.5547   1.0552   4.0211   20.964   9.2454   16.830   7.0644 4.134661 11.63541 
1 1 1   17   15   12 o   18.462   5.6303   0.7214   3.3234   1.5109   6.7007   0.4638   3.8274   20.995   8.9775   15.929   6.7974 5.065717 11.26057 
1 1 1   17   15   14 o   85.258   3.3449   77.807   4.3040   71.820   10.056   79.150   4.7622   82.107   6.1237   88.409   2.6933 -6.302750 6.689766 
1 1 1   17   15   16 o   18.138   5.5920   1.4216   2.7679   0.4845   7.8947   1.5530   2.9555   20.853   9.2963   15.422   6.2179 5.430202 11.18407 
1 1 1   17   15   18 o   20.673   5.9534   2.8282   2.7516   6.3127   7.8461   2.3396   2.9382   24.854   10.085   16.491   6.3291 8.362318 11.90671 
1 1 1   17   15   20 o   47.993   5.4359   28.645   4.7318   23.365   7.6583   31.906   6.0179   42.209   9.3213   53.777   5.5953 -11.56793 10.87172 
1 1 1   17   15   22 o   46.644   5.5522   28.478   4.8524   20.115   6.9319   36.514   6.7948   37.438   9.2901   55.851   6.0830 -18.41267 11.10442 
1 1 1   17   16    1 o   37.149   5.7741   16.754   4.1869   10.563   6.8428   20.460   5.2935   30.251   9.8619   44.047   6.0088 -13.79632 11.54828 
1 1 1   17   16    3 o   49.299   4.1420   25.937   4.0026   23.663   6.1230   27.633   5.2891   47.094   6.5008   51.503   5.1347 -4.408821 8.284081 
1 1 1   17   16    5 o   22.274   5.6850   4.4512   3.6565  -1.0365   5.7903   8.0909   4.7156   17.867   7.9634   26.682   8.1154 -8.814913 11.36997 
1 1 1   17   16    7 o   40.038   5.8421   17.752   4.0742   19.442   8.0688   17.173   4.7201   39.862   10.103   40.213   5.8689 -0.3500977 11.68414 
1 1 1   17   16    9 o   45.081   4.6729   22.650   3.7637   20.307   6.5326   23.814   4.6048   42.299   8.0128   47.864   4.8103 -5.564438 9.345861 
1 1 1   17   16   11 o   31.389   5.8080   9.3406   3.4193   17.062   6.7045   6.6262   3.9751   38.316   8.9096   24.461   7.4532 13.85479 11.61601 
1 1 1   17   16   13 o   82.577   3.0040   75.128   4.2903   62.043   8.0778   80.269   5.0636   76.378   5.2880   88.777   2.8519 -12.39822 6.008032 
1 1 1   17   16   15 o   34.805   5.7816   13.918   3.1965   13.743   7.8198   13.953   3.5025   33.077   10.523   36.532   4.7937 -3.454262 11.56322 
1 1 1   17   16   17 o   45.630   4.6960   19.849   2.6362   29.950   8.2666   18.705   2.7814   48.731   8.8043   42.530   3.2700 6.201759 9.391976 
1 1 1   17   16   19 o   33.822   6.6178   15.272   4.5044   18.485   7.4436   13.415   5.6579   35.903   10.001   31.742   8.6699 4.160965 13.23555 
1 1 1   17   16   21 o   27.459   9.2178   0.0000   0.0000  ?   ?    10.694   5.9782  ?   ?    27.459   9.2178      ?      ? 
1 1 1   17   17    0 o   66.308   5.9996   46.412   7.8336   46.412   7.8336   46.412   7.8336   66.308   5.9996   66.308   5.9996 0.000000 0.000000 
1 1 1   17   17    2 o   37.167   6.0496   15.058   4.2500   20.383   7.3267   12.357   5.2175   41.602   9.0578   32.732   8.0216 8.870079 12.09920 
1 1 1   17   17    4 o   54.183   4.4476   32.518   4.3544   28.262   7.7365   34.491   5.2680   50.668   7.6344   57.698   4.5651 -7.030090 8.895189 
1 1 1   17   17    6 o   16.094   5.2085  -2.5508   3.7396  -5.0233   6.1949  -1.1334   4.6906   16.126   7.5637   16.061   7.1627 0.6552887E-01 10.41704 
1 1 1   17   17    8 o   33.822   5.5769   13.858   3.7559   8.8272   6.3120   16.616   4.6734   27.973   9.4716   39.671   5.8902 -11.69770 11.15375 
1 1 1   17   17   10 o   24.911   6.2021   5.5780   3.6632   11.297   6.6999   3.1396   4.3750   30.326   9.7495   19.496   7.6688 10.83035 12.40414 
1 1 1   17   17   12 o   81.169   2.9248   69.155   4.3235   67.042   7.8699   70.068   5.1742   79.591   4.9440   82.747   3.1265 -3.156250 5.849629 
1 1 1   17   17   14 o   38.703   6.8575   18.335   5.2051   16.940   6.6631   20.518   8.3374   37.317   9.0155   40.089   10.335 -2.771088 13.71497 
1 1 1   17   17   16 o   67.109   3.5006   46.702   3.4195   51.194   8.6481   45.870   3.7229   67.303   6.4248   66.915   2.7818 0.3872757 7.001141 
1 1 1   17   17   18 o   24.150   7.0354   8.3812   5.4019   5.3095   6.9266   13.149   8.6299   21.153   9.0889   27.148   10.741 -5.995754 14.07077 
1 1 1   17   18    1 o   18.993   5.8789  -0.1331   4.2958   1.5678   5.5448  -2.6869   6.7941   19.647   8.2735   18.338   8.3543 1.309254 11.75780 
1 1 1   17   18    3 f   62.560   3.7873   40.924   4.7298   39.457   6.4552   42.623   6.9501   61.406   5.2562   63.714   5.4541 -2.307526 7.574625 
1 1 1   17   18    5 o   34.661   5.9826   14.284   4.2266   9.7858   6.0274   18.636   5.9284   28.789   9.2465   40.532   7.5939 -11.74299 11.96517 
1 1 1   17   18    7 o   25.543   6.4120   1.3664   5.6069   17.179   8.0639 -13.4330   7.8013   36.188   10.517   14.898   7.3374 21.28952 12.82400 
1 1 1   17   18    9 o   33.032   6.2149   13.236   4.1118   13.966   6.5829   12.769   5.2653   33.351   9.4422   32.714   8.0837 0.6365585 12.42988 
1 1 1   17   18   11 o   19.478   5.9940   0.3158   4.4267   2.6469   6.3326  -1.9119   6.1905   21.245   8.8888   17.712   8.0437 3.532999 11.98795 
1 1 1   17   18   13 o   27.615   5.6547   10.236   3.7945   3.3196   6.2980   14.177   4.7543   20.726   8.7770   34.503   7.1321 -13.77666 11.30940 
1 1 1   17   18   15 o   37.735   5.5829   17.548   3.3698   17.300   7.5147   17.610   3.7701   34.979   10.149   40.490   4.6556 -5.511272 11.16571 
1 1 1   17   18   17 o   22.289   5.4256   6.5041   2.6225   6.1170   6.3864   6.5827   2.8762   21.497   8.9560   23.081   6.1270 -1.583538 10.85127 
1 1 1   17   19    0 o   11.663   7.9733  -1.8910   5.5390  -1.8910   5.5390  -1.8910   5.5390   11.663   7.9733   11.663   7.9733 0.000000 0.000000 
1 1 1   17   19    2 o   28.088   7.0255   9.8381   4.9312   10.432   7.2888   9.3364   6.6964   28.683   10.144   27.494   9.7229 1.188931 14.05108 
1 1 1   17   19    4 o   28.350   6.2098   9.7335   3.8555   9.4065   6.0903   9.9522   4.9805   27.845   9.3038   28.855   8.2270 -1.009193 12.41950 
1 1 1   17   19    6 o   20.283   5.4607   1.9423   3.8784  -9.6682   6.8102   7.5155   4.7183   14.915   7.2419   25.651   8.1752 -10.73612 10.92148 
1 1 1   17   19    8 o   21.572   6.0608   3.0515   4.0440   7.3764   6.1838  -0.1803   5.3455   25.576   9.3133   17.568   7.7586 8.007896 12.12160 
1 1 1   17   19   10 o   20.353   5.8995   3.6121   3.6672   4.2029   6.3472   3.3161   4.4929   21.519   8.9444   19.188   7.6951 2.331036 11.79900 
1 1 1   17   19   12 o   17.631   5.5809   0.5171   3.7504  -5.1444   8.2005   2.0145   4.2173   17.774   8.4597   17.488   7.2812 0.2861671 11.16171 
1 1 1   17   19   14 o   14.467   4.8589  -2.3576   3.2530  -0.7664   6.4089  -2.9098   3.7756   16.806   7.8286   12.129   5.7575 4.676168 9.717856 
1 1 1   17   19   16 o   45.169   4.6329   24.353   3.2593   22.664   6.8150   24.853   3.7112   41.847   8.4386   48.491   3.8268 -6.643181 9.265776 
1 1 1   17   20    1 o   22.529   6.2587   4.6748   4.3923   0.0517   7.1075   7.5311   5.5867   19.760   8.8147   25.298   8.8875 -5.538189 12.51742 
1 1 1   17   20    3 o   25.572   6.9147   4.7920   4.9120   0.0819   5.8964   15.472   8.8791   18.153   8.0655   32.992   11.234 -14.83907 13.82934 
1 1 1   17   20    5 o   24.192   6.4049   7.0681   4.1924   7.9866   6.0606   6.2253   5.8056   25.197   9.2156   23.188   8.8973 2.008598 12.80975 
1 1 1   17   20    7 o   15.385   5.0266  -2.1172   3.5189  -1.6674   5.7620  -2.3848   4.4438   16.614   7.6133   14.157   6.5655 2.456622 10.05323 
1 1 1   17   20    9 o   29.167   5.7111   11.576   3.7459   5.9963   6.2254   14.742   4.6899   23.001   9.1160   35.332   6.8824 -12.33093 11.42228 
1 1 1   17   20   11 o   20.467   6.1022   4.4906   3.7901   6.4917   7.8124   3.8747   4.3343   22.196   9.5966   18.739   7.5402 3.457535 12.20446 
1 1 1   17   20   13 o   18.587   5.6135   1.6564   3.4307   6.5415   6.2990  -0.4039   4.0907   22.559   9.0847   14.615   6.5965 7.944007 11.22699 
1 1 1   17   21    0 o   14.671   9.2151   2.5208   5.5038   2.5208   5.5038   2.5208   5.5038   14.671   9.2151   14.671   9.2151 0.000000 0.000000 
1 1 1   17   21    2 o   19.856   5.7295   2.0271   3.8784   7.3391   5.7456  -2.4196   5.2568   24.331   8.9656   15.382   7.1364 8.948491 11.45908 
1 1 1   17   21    4 o   29.549   6.3092   10.980   4.5731   19.121   6.7760   4.1705   6.1972   38.001   9.0357   21.098   8.8080 16.90311 12.61845 
1 1 1   17   21    6 o   18.063   5.4419   1.8755   3.7733  -3.8395   6.2578   5.1404   4.7298   15.460   7.3706   20.667   8.0081 -5.207239 10.88372 
1 1 1   17   21    8 o   20.256   6.1493   4.5330   4.5382   1.9624   6.2511   7.3975   6.5988   18.128   8.1697   22.385   9.1931 -4.257130 12.29870 
1 1 1   17   21   10 o   18.204   5.7597   1.5703   3.8064  -1.1143   8.5166   2.2404   4.2551   19.085   8.9366   17.322   7.2689 1.763033 11.51950 
1 1 1   17   22    1 o   18.660   5.6306   3.0812   3.7415   1.6396   5.2658   4.5512   5.3173   17.387   7.6866   19.934   8.2299 -2.547073 11.26128 
1 1 1   17   22    3 o   14.415   4.8152  -3.4076   3.7046  -1.0092   5.2576  -5.7724   5.2207   15.687   7.2236   13.143   6.3690 2.543531 9.630402 
1 1 1   17   22    5 o   21.186   6.0212   4.5175   4.0154   1.5971   5.4603   7.9565   5.9253   18.051   7.9137   24.321   9.0772 -6.270109 12.04249 
1 1 1   18    0    0 o   79.987   4.1843   64.748   6.6551   64.748   6.6551   64.748   6.6551   79.987   4.1843   79.987   4.1843 0.000000 0.000000 
1 1 1   18    0    2 o   61.514   3.5697   38.433   4.3608   38.433   4.3608   38.433   4.3608   61.514   3.5697   61.514   3.5697 0.000000 0.000000 
1 1 1   18    0    4 f   83.085   2.8575   69.531   4.7361   69.531   4.7361   69.531   4.7361   83.085   2.8575   83.085   2.8575 0.000000 0.000000 
1 1 1   18    0    6 o   16.389   8.8636   4.0239   4.0034   4.0239   4.0034   4.0239   4.0034   16.389   8.8636   16.389   8.8636 0.000000 0.000000 
1 1 1   18    0    8 o  197.490   3.1701  392.026   12.514  392.026   12.514  392.026   12.514  197.490   3.1701  197.490   3.1701 0.000000 0.000000 
1 1 1   18    0   10 o  111.495   2.6132  124.883   5.8201  124.883   5.8201  124.883   5.8201  111.495   2.6132  111.495   2.6132 0.000000 0.000000 
1 1 1   18    0   12 o   64.819   4.5752   43.066   5.8717   43.066   5.8717   43.066   5.8717   64.819   4.5752   64.819   4.5752 0.000000 0.000000 
1 1 1   18    0   14 o   15.628   9.1632   3.2067   4.7251   3.2067   4.7251   3.2067   4.7251   15.628   9.1632   15.628   9.1632 0.000000 0.000000 
1 1 1   18    0   16 o   22.685   9.6347   7.5971   4.4088   7.5971   4.4088   7.5971   4.4088   22.685   9.6347   22.685   9.6347 0.000000 0.000000 
1 1 1   18    0   18 o   21.322   9.7542   6.9940   4.5018   6.9940   4.5018   6.9940   4.5018   21.322   9.7542   21.322   9.7542 0.000000 0.000000 
1 1 1   18    0   20 o   45.612   7.1472   22.757   6.1470   22.757   6.1470   22.757   6.1470   45.612   7.1472   45.612   7.1472 0.000000 0.000000 
1 1 1   18    0   22 o   14.304   8.9055   2.1283   5.0029   2.1283   5.0029   2.1283   5.0029   14.304   8.9055   14.304   8.9055 0.000000 0.000000 
1 1 1   18    0   24 o   89.086   3.5745   80.740   6.3465   80.740   6.3465   80.740   6.3465   89.086   3.5745   89.086   3.5745 0.000000 0.000000 
1 1 1   18    0   26 o   70.980   4.1026   52.282   5.7834   52.282   5.7834   52.282   5.7834   70.980   4.1026   70.980   4.1026 0.000000 0.000000 
1 1 1   18    1    1 o  147.018   1.6479  217.075   4.8438  221.347   6.9636  213.071   6.7422  148.413   2.3460  145.622   2.3150 2.791595 3.295899 
1 1 1   18    1    3 o  170.033   1.8222  290.590   6.0962  292.298   9.5273  289.406   7.9327  170.365   2.7961  169.700   2.3373 0.6651917 3.644341 
1 1 1   18    1    5 o   69.905   2.3151   49.596   3.2185   44.380   4.6075   54.566   4.4978   66.254   3.4771   73.555   3.0574 -7.301392 4.630164 
1 1 1   18    1    7 o   95.678   2.0465   91.203   3.8580   97.990   6.0841   86.639   4.9894   98.574   3.0861   92.783   2.6888 5.791191 4.093083 
1 1 1   18    1    9 o   54.326   2.8973   29.959   3.1445   30.528   4.3712   29.349   4.5267   54.882   3.9823   53.770   4.2093 1.111938 5.794596 
1 1 1   18    1   11 o   57.844   3.6599   32.597   3.8481   30.399   4.5102   38.477   7.3776   54.700   4.1227   60.989   6.0483 -6.289665 7.319702 
1 1 1   18    1   13 f  130.723   2.5708  173.603   6.6931  165.190   9.7729  181.033   9.1852  127.643   3.8282  133.804   3.4324 -6.160683 5.141634 
1 1 1   18    1   15 o   63.899   2.6686   41.287   3.4023   45.381   4.9814   37.707   4.6581   66.868   3.7248   60.930   3.8225 5.938549 5.337219 
1 1 1   18    1   17 o   52.646   3.2602   28.665   3.4038   25.303   4.9165   31.761   4.7172   49.552   4.9610   55.741   4.2313 -6.189857 6.520402 
1 1 1   18    1   19 o   26.645   5.6220   7.5405   3.4018   12.020   5.1343   4.0348   4.5418   32.318   7.9804   20.972   7.9210 11.34601 11.24405 
1 1 1   18    1   21 o   54.431   4.4128   30.349   4.7081   37.357   7.6460   26.069   5.9752   59.204   6.4574   49.659   6.0162 9.544159 8.825652 
1 1 1   18    1   23 o   41.459   4.3668   18.782   3.6191   19.482   5.2147   18.132   5.0268   42.201   6.1783   40.717   6.1729 1.484482 8.733591 
1 1 1   18    1   25 o   34.662   5.1727   14.426   4.0476   26.860   5.9246   3.5427   5.5428   49.009   6.0445   20.316   8.3960 28.69297 10.34544 
1 1 1   18    1   27 o   45.799   4.0007   24.778   3.5902   29.506   5.0584   19.978   5.0966   51.029   4.9564   40.569   6.2814 10.45955 8.001378 
1 1 1   18    2    0 o   77.663   2.9935   60.826   4.6346   60.826   4.6346   60.826   4.6346   77.663   2.9935   77.663   2.9935 0.000000 0.000000 
1 1 1   18    2    2 o   19.801   4.8294   2.5694   2.6783   6.9515   3.8996  -1.3430   3.6847   25.418   7.2902   14.183   6.3361 11.23562 9.658870 
1 1 1   18    2    4 o  122.622   1.9533  152.471   4.6698  146.446   7.4078  156.444   6.0155  120.496   3.0739  124.747   2.4111 -4.250504 3.906664 
1 1 1   18    2    6 o   66.746   2.5019   44.510   3.2828   47.913   5.2186   42.281   4.2230   68.776   3.7939   64.715   3.2627 4.060844 5.003888 
1 1 1   18    2    8 o   87.639   2.0234   77.205   3.5419   79.991   5.1730   74.746   4.8598   89.115   2.9024   86.162   2.8201 2.953384 4.046872 
1 1 1   18    2   10 o   83.304   2.4560   69.489   3.9987   67.202   5.0998   73.139   6.4429   81.625   3.1239   84.983   3.7907 -3.357483 4.912073 
1 1 1   18    2   12 o   57.079   2.8248   33.212   3.2020   31.948   4.7662   34.251   4.3228   56.027   4.2535   58.131   3.7182 -2.103733 5.649512 
1 1 1   18    2   14 o  105.177   2.4346  109.029   4.7506  119.620   8.6627  104.474   5.6811  108.529   3.9910  101.826   2.7896 6.702744 4.869265 
1 1 1   18    2   16 o   46.857   3.9053   22.936   3.6207   24.235   4.8753   21.338   5.4067   48.491   5.0270   45.222   5.9779 3.268562 7.810642 
1 1 1   18    2   18 o   14.778   4.8980  -4.8009   3.7024  -2.6983   5.2164  -6.9353   5.2556   15.916   7.2727   13.640   6.5628 2.275100 9.796036 
1 1 1   18    2   20 o   39.426   5.9570   16.764   4.6480   11.130   5.9612   25.501   7.4233   30.766   9.0755   48.085   7.7188 -17.31949 11.91404 
1 1 1   18    2   22 o   34.794   5.2658   9.0413   4.5834  -2.6274   5.6475   31.557   7.8450   16.385   7.5205   53.204   7.3726 -36.81882 10.53150 
1 1 1   18    2   24 o   19.543   5.8892  -0.1118   3.9215  -2.9479   4.7749   5.7645   6.8733   14.732   6.8219   24.354   9.6018 -9.622181 11.77850 
1 1 1   18    2   26 o   47.842   4.5814   25.810   4.1531   24.849   5.1001   27.702   7.1553   47.505   5.3679   48.178   7.4259 -0.6732864 9.162898 
1 1 1   18    3    1 o   33.979   4.6031   12.570   2.9975   10.126   4.5663   14.420   3.9734   30.461   7.5288   37.497   5.2983 -7.036369 9.206250 
1 1 1   18    3    3 o   27.186   4.9806   7.8733   2.7345   9.5543   4.1155   6.5447   3.6589   29.682   7.0318   24.689   7.0554 4.992699 9.961159 
1 1 1   18    3    5 o  132.358   1.8223  176.516   4.7387  174.696   7.4103  177.775   6.1637  131.704   2.8132  133.011   2.3170 -1.307266 3.644535 
1 1 1   18    3    7 o   38.172   4.5867   15.948   3.1654   13.562   5.3844   17.209   3.9129   35.263   7.8403   41.081   4.7624 -5.818764 9.173317 
1 1 1   18    3    9 o   50.637   3.4122   26.453   3.3887   27.943   4.4596   24.419   5.2128   52.454   4.2510   48.820   5.3388 3.634270 6.824479 
1 1 1   18    3   11 o   83.022   2.1173   69.340   3.4875   71.046   5.3049   68.042   4.6282   83.877   3.1623   82.167   2.8163 1.710045 4.234588 
1 1 1   18    3   13 o  109.336   1.9045  120.458   4.1373  119.500   6.2035  121.226   5.5525  108.901   2.8482  109.772   2.5291 -0.8714142 3.809022 
1 1 1   18    3   15 o   89.541   2.4715   82.658   4.2012   76.754   7.0223   85.950   5.2430   86.799   4.0451   92.283   2.8407 -5.484573 4.942936 
1 1 1   18    3   17 o  104.491   2.3584  110.810   4.9241  109.573   7.0938  111.961   6.8405  103.893   3.4140  105.090   3.2546 -1.197319 4.716774 
1 1 1   18    3   19 o   49.586   3.6764   25.736   3.5564   18.926   4.8571   33.607   5.2218   42.267   5.7457   56.904   4.5882 -14.63713 7.352857 
1 1 1   18    3   21 o   84.361   2.8125   73.102   4.7350   74.954   6.5402   71.063   6.8643   85.566   3.8217   83.155   4.1274 2.410774 5.625010 
1 1 1   18    3   23 o   39.715   5.1781   18.767   3.8657   12.727   5.8386   23.481   5.1583   32.471   8.7798   46.959   5.4923 -14.48773 10.35621 
1 1 1   18    3   25 o   19.486   5.6151   3.1506   3.5188   1.2860   5.3463   4.5757   4.6739   18.174   7.8992   20.799   7.9824 -2.625141 11.23019 
1 1 1   18    3   27 f   45.789   3.8457   24.006   3.5034   20.990   4.8015   27.441   5.1231   42.489   5.6504   49.089   5.2182 -6.600277 7.691322 
1 1 1   18    4    0 f   75.022   3.1288   56.826   4.6769   56.826   4.6769   56.826   4.6769   75.022   3.1288   75.022   3.1288 0.000000 0.000000 
1 1 1   18    4    2 o   55.254   2.9615   31.310   3.2145   29.282   4.9427   32.796   4.2318   53.598   4.6109   56.911   3.7179 -3.313198 5.923077 
1 1 1   18    4    4 f   36.269   4.4762   15.767   2.9395   6.8296   4.4714   22.569   3.9010   25.390   7.9393   47.147   4.1370 -21.75648 8.952497 
1 1 1   18    4    6 o  151.320   1.6770  229.901   5.0627  232.786   7.4460  227.421   6.9042  152.179   2.4465  150.462   2.2943 1.716934 3.353970 
1 1 1   18    4    8 o   27.188   5.2008   8.5510   3.0943   3.6346   5.1737   11.289   3.8609   21.790   8.3895   32.586   6.1490 -10.79650 10.40160 
1 1 1   18    4   10 o   91.666   2.3254   84.888   4.1258   84.957   6.7415   84.847   5.2169   91.576   3.6808   91.756   2.8428 -0.1798935 4.650800 
1 1 1   18    4   12 o   83.033   2.1631   69.001   3.5519   73.137   5.5119   66.064   4.6450   85.099   3.2385   80.966   2.8685 4.133698 4.326214 
1 1 1   18    4   14 o   67.374   2.8961   46.162   3.8978   43.118   5.4304   49.398   5.5982   65.062   4.1732   69.686   4.0167 -4.623459 5.792232 
1 1 1   18    4   16 o   13.057   4.4509  -6.0499   3.2189  -6.2858   5.4817  -5.9258   3.9767   14.453   6.8925   11.661   5.6336 2.792197 8.901884 
1 1 1   18    4   18 o   73.044   2.6054   55.232   3.7509   49.657   5.6179   59.716   5.0385   69.511   4.0410   76.576   3.2899 -7.064453 5.210866 
1 1 1   18    4   20 o   25.812   5.9050   7.2682   3.3883   8.0882   5.5807   6.7894   4.2643   26.875   8.9061   24.750   7.7560 2.124531 11.80991 
1 1 1   18    4   22 o   24.507   5.8779   6.5965   3.5527   9.9537   5.2916   3.8410   4.7939   28.535   8.5803   20.479   8.0360 8.056469 11.75582 
1 1 1   18    4   24 o   51.173   5.4089   32.214   4.9353   24.971   8.0545   36.568   6.2450   44.229   9.3893   58.116   5.3729 -13.88686 10.81789 
1 1 1   18    4   26 o   34.536   5.5338   17.251   3.9174   9.6651   6.5047   21.569   4.9071   25.607   9.5198   43.466   5.6448 -17.85891 11.06752 
1 1 1   18    5    1 o   92.839   1.9466   86.529   3.6082   93.749   5.2507   80.069   4.9668   96.506   2.7204   89.173   2.7849 7.332878 3.893111 
1 1 1   18    5    3 o   94.712   2.7064   88.782   4.3502   94.851   9.0887   86.978   4.9546   96.452   4.7115   92.972   2.6646 3.480324 5.412792 
1 1 1   18    5    5 o   55.016   2.7599   30.626   3.0248   31.084   4.4957   30.247   4.0885   55.362   4.0603   54.669   3.7393 0.6929703 5.519825 
1 1 1   18    5    7 o  123.190   1.7501  152.725   4.2997  150.145   6.2933  154.983   5.8882  122.187   2.5753  124.193   2.3706 -2.006432 3.500245 
1 1 1   18    5    9 o   64.353   2.4643   41.426   3.1401   45.117   4.8659   38.792   4.1106   66.747   3.6451   61.958   3.3172 4.788586 4.928522 
1 1 1   18    5   11 f   80.289   2.3404   65.503   3.7347   60.759   5.4640   69.662   5.1164   77.490   3.5256   83.089   3.0789 -5.598778 4.680770 
1 1 1   18    5   13 o   26.648   5.9794   7.1317   3.6224   10.451   5.6304   4.7871   4.7316   30.685   8.7468   22.611   8.1552 8.073574 11.95884 
1 1 1   18    5   15 o   75.038   3.1610   61.495   4.0101   50.215   7.8121   65.531   4.6727   69.537   5.6173   80.539   2.9009 -11.00203 6.322087 
1 1 1   18    5   17 o   15.270   4.9075  -3.8182   3.1812   1.3719   5.4077  -6.5648   3.9338   19.335   8.1576   11.205   5.4578 8.129820 9.815009 
1 1 1   18    5   19 o   65.195   4.6071   38.982   4.4408   56.667   11.783   36.054   4.7943   71.178   8.2771   59.212   4.0484 11.96650 9.214149 
1 1 1   18    5   21 o   87.766   3.3598   80.200   5.6986   81.917   9.3698   79.193   7.1789   88.019   5.3226   87.513   4.1016 0.5063934 6.719597 
1 1 1   18    5   23 f   43.388   4.3595   19.899   3.7520   23.456   5.7343   17.235   4.9614   46.740   6.1343   40.037   6.1960 6.702553 8.718925 
1 1 1   18    5   25 o   29.112   5.7315   11.093   3.6841   6.7924   5.6416   14.290   4.8645   23.726   8.8567   34.498   7.2771 -10.77201 11.46292 
1 1 1   18    5   27 o   19.318   5.3791   3.4135   3.0859   1.4328   4.0303   6.2200   4.7974   16.316   6.9692   22.321   8.1957 -6.005039 10.75823 
1 1 1   18    6    0 o   54.476   4.0280   30.364   4.3408   30.364   4.3408   30.364   4.3408   54.476   4.0280   54.476   4.0280 0.000000 0.000000 
1 1 1   18    6    2 o   64.782   2.9180   42.670   3.6089   42.284   6.0686   42.881   4.4889   64.413   4.7107   65.152   3.4450 -0.7383957 5.835930 
1 1 1   18    6    4 o  134.703   1.7211  181.910   4.6187  187.331   6.8827  177.468   6.2297  136.500   2.5211  132.907   2.3436 3.593246 3.442189 
1 1 1   18    6    6 o   28.969   4.8966   9.2388   2.8172   7.3046   4.2072   10.811   3.7932   26.076   7.6028   31.862   6.1727 -5.785780 9.793140 
1 1 1   18    6    8 o  158.665   1.8220  252.637   5.7642  244.640   7.8042  262.237   8.5505  155.939   2.5023  161.392   2.6490 -5.452606 3.644014 
1 1 1   18    6   10 o   39.085   4.4451   16.069   3.3903   14.658   4.7683   17.512   4.8214   36.992   6.6905   41.179   5.8542 -4.187252 8.890154 
1 1 1   18    6   12 o   95.196   2.0101   91.519   3.7436   90.555   5.9288   92.158   4.8277   94.697   3.1304   95.694   2.5225 -0.9972839 4.020218 
1 1 1   18    6   14 o   59.597   2.7945   35.492   3.2371   39.116   5.3414   33.388   4.0697   61.848   4.3182   57.346   3.5484 4.501453 5.589048 
1 1 1   18    6   16 o   49.221   3.3794   24.571   3.2627   27.266   5.2468   22.872   4.1661   51.269   5.1170   47.174   4.4157 4.095070 6.758881 
1 1 1   18    6   18 o   28.232   5.7287   10.499   3.6397   1.1670   8.0463   12.900   4.0811   22.132   9.6555   34.332   6.1678 -12.19954 11.45731 
1 1 1   18    6   20 o   32.143   5.1465   12.636   3.3012   7.0546   5.4709   15.832   4.1398   25.425   8.8079   38.862   5.3263 -13.43754 10.29309 
1 1 1   18    6   22 o   39.459   4.8851   18.039   3.6157   13.262   5.4621   21.765   4.8240   33.568   8.1957   45.349   5.3187 -11.78070 9.770284 
1 1 1   18    6   24 o   21.954   5.7832   5.4500   3.4225   4.7113   4.9746   6.1138   4.7159   21.145   8.2088   22.762   8.1483 -1.617445 11.56632 
1 1 1   18    6   26 f   26.969   5.6070   9.9001   3.1820   8.8518   4.1295   11.432   4.9923   25.576   7.5564   28.363   8.2857 -2.787258 11.21397 
1 1 1   18    7    1 o   74.341   2.4525   55.818   3.6378   55.616   4.9724   56.050   5.3360   74.222   3.3497   74.460   3.5832 -0.2382965 4.905062 
1 1 1   18    7    3 f   20.749   5.3942   3.1791   2.9765   5.9444   4.7057   1.3348   3.8429   24.263   8.1781   17.235   7.0362 7.028637 10.78842 
1 1 1   18    7    5 o   33.029   4.5788   11.664   2.9219   10.673   4.4843   12.395   3.8519   31.335   7.2867   34.723   5.5466 -3.388500 9.157570 
1 1 1   18    7    7 o   75.939   2.2304   58.333   3.3584   57.434   5.0710   59.035   4.4823   75.366   3.3642   76.511   2.9292 -1.145332 4.460758 
1 1 1   18    7    9 o   57.221   2.8143   32.842   3.1724   35.448   5.0086   31.096   4.0995   59.037   4.2420   55.405   3.6996 3.631393 5.628611 
1 1 1   18    7   11 o   91.337   2.0758   83.235   3.7116   88.501   5.9648   79.907   4.7413   93.599   3.1864   89.074   2.6614 4.524551 4.151652 
1 1 1   18    7   13 o   36.710   4.2429   13.325   2.9524   18.169   5.0322   10.782   3.6459   41.720   6.0310   31.700   5.9695 10.01952 8.485719 
1 1 1   18    7   15 o   54.850   4.1152   32.541   3.5174   29.646   7.8490   33.268   3.9346   52.482   7.4778   57.219   3.4382 -4.736744 8.230348 
1 1 1   18    7   17 o   14.720   4.7498  -2.0263   3.0824  -6.3561   5.5508  -0.0959   3.7064   14.338   6.8609   15.101   6.5706 -0.7631426 9.499693 
1 1 1   18    7   19 o   37.304   4.6300   13.996   3.2612   19.227   5.6561   11.391   3.9915   42.373   6.6742   32.235   6.4189 10.13810 9.259976 
1 1 1   18    7   21 o   30.510   5.7923   11.171   3.6492   9.0704   5.0449   13.477   5.2850   27.404   8.4059   33.616   7.9714 -6.212326 11.58456 
1 1 1   18    7   23 o   36.050   5.3591   15.785   3.7027   16.125   4.8628   15.316   5.7118   37.145   6.7988   34.955   8.2859 2.190868 10.71821 
1 1 1   18    7   25 o   45.842   3.8232   23.711   3.4244   17.839   4.5999   31.011   5.1289   39.006   5.8964   52.677   4.8683 -13.67109 7.646408 
1 1 1   18    8    0 o   43.973   4.9237   20.261   4.2363   20.261   4.2363   20.261   4.2363   43.973   4.9237   43.973   4.9237 0.000000 0.000000 
1 1 1   18    8    2 o   80.560   2.3306   65.750   3.7422   68.643   5.1608   62.542   5.4344   82.475   3.1287   78.646   3.4550 3.828850 4.661125 
1 1 1   18    8    4 o   65.224   2.7011   43.046   3.5115   41.978   4.7491   44.334   5.2158   64.365   3.6892   66.084   3.9463 -1.719223 5.402224 
1 1 1   18    8    6 o   46.686   3.4662   22.383   3.2012   26.540   4.5852   18.430   4.4715   51.015   4.4939   42.356   5.2784 8.659466 6.932333 
1 1 1   18    8    8 o   28.944   5.0467   8.7540   2.8728   11.351   4.5807   7.0700   3.6884   32.308   7.2658   25.580   7.0060 6.727522 10.09333 
1 1 1   18    8   10 o   23.862   5.4611   5.9786   2.9643   5.4122   4.6260   6.3732   3.8613   23.341   8.0980   24.383   7.3291 -1.041691 10.92212 
1 1 1   18    8   12 o   38.044   4.1206   14.100   2.9455   21.175   4.9761   10.284   3.6545   45.194   5.5052   30.893   6.1327 14.30081 8.241220 
1 1 1   18    8   14 f   14.975   4.9260  -2.9141   2.9935  -2.0017   6.1127  -3.2019   3.4333   17.913   8.0755   12.038   5.6433 5.875032 9.851922 
1 1 1   18    8   16 o   82.301   2.4478   70.522   3.7494   65.358   6.5057   73.090   4.5879   79.663   4.0832   84.939   2.7007 -5.276558 4.895577 
1 1 1   18    8   18 o   51.333   3.4334   27.927   3.3679   25.048   5.4748   29.679   4.2719   48.852   5.6035   53.814   3.9691 -4.961967 6.866815 
1 1 1   18    8   20 o   20.455   5.5121   4.0647   3.0709   4.2760   4.9480   3.9323   3.9164   21.079   8.1861   19.831   7.3840 1.248529 11.02429 
1 1 1   18    8   22 o   65.467   3.2389   43.410   4.1501   35.754   5.2634   55.994   6.7476   58.200   4.5218   72.734   4.6386 -14.53318 6.477872 
1 1 1   18    8   24 o   90.176   2.3244   82.226   4.1195   71.819   5.2625   98.697   6.6202   83.156   3.1643   97.197   3.4056 -14.04073 4.648726 
1 1 1   18    9    1 f  120.537   1.9220  145.189   4.5883  154.384   7.0815  138.536   6.0238  123.754   2.8611  117.321   2.5672 6.432587 3.844034 
1 1 1   18    9    3 o   69.746   2.7169   49.925   3.6792   46.740   5.8526   52.006   4.7310   67.755   4.3190   71.737   3.2974 -3.982185 5.433832 
1 1 1   18    9    5 o   97.660   2.1473   95.927   4.1811   92.884   5.6577   99.588   6.2061   95.984   2.9472   99.337   3.1238 -3.353645 4.294637 
1 1 1   18    9    7 o   33.801   4.9312   12.427   3.2223   11.002   4.6488   13.746   4.4705   31.740   7.4441   35.863   6.4694 -4.122683 9.862460 
1 1 1   18    9    9 o   90.992   2.7524   85.056   4.7528   87.144   5.9039   81.212   8.0114   92.841   3.1796   89.143   4.4936 3.698105 5.504720 
1 1 1   18    9   11 o   20.565   5.3850   3.7366   2.8624   3.8207   4.7825   3.6896   3.5731   21.308   8.1045   19.822   7.0929 1.485928 10.76997 
1 1 1   18    9   13 o   62.298   3.2654   42.108   3.4827   35.573   6.7217   44.506   4.0719   58.315   5.7633   66.281   3.0717 -7.965820 6.530769 
1 1 1   18    9   15 o   76.183   2.5679   60.943   3.5228   55.722   6.4457   63.166   4.2067   73.390   4.3914   78.977   2.6632 -5.586723 5.135897 
1 1 1   18    9   17 o  103.901   2.0019  110.348   4.0356  104.885   6.4622  113.840   5.1670  101.603   3.1801  106.199   2.4327 -4.596474 4.003897 
1 1 1   18    9   19 o   41.191   4.2639   19.499   3.2003   15.175   5.0784   22.348   4.1217   36.225   7.2657   46.158   4.4648 -9.932968 8.527862 
1 1 1   18    9   21 o   23.285   6.2720   5.7719   3.9601   7.2879   4.4117  -0.5161   8.9848   25.033   7.8976   21.538   9.7458 3.495514 12.54404 
1 1 1   18    9   23 o   64.763   4.0676   41.524   4.0093   38.883   4.3762   55.321   10.002   61.049   3.5842   68.477   7.3031 -7.428413 8.135246 
1 1 1   18    9   25 o   18.360   5.7758   1.9365   2.7528   1.9215   2.8775   2.0983   9.4551   15.364   6.1597   21.356   9.7722 -5.991657 11.55158 
1 1 1   18   10    0 o  174.125   2.4264  304.212   8.4463  304.212   8.4463  304.212   8.4463  174.125   2.4264  174.125   2.4264 0.000000 0.000000 
1 1 1   18   10    2 o   78.776   2.5036   62.973   3.9087   64.247   5.2207   61.348   5.8962   79.752   3.2731   77.799   3.7893 1.952454 5.007225 
1 1 1   18   10    4 o  121.605   1.8643  149.024   4.5179  146.980   6.6525  150.774   6.1549  120.794   2.7537  122.417   2.5139 -1.623146 3.728605 
1 1 1   18   10    6 o   55.409   2.9775   31.117   3.2811   32.644   4.9533   29.922   4.3797   56.574   4.3777   54.244   4.0371 2.330418 5.955009 
1 1 1   18   10    8 o   60.019   3.0707   36.814   3.6853   36.600   5.1560   37.037   5.2696   59.851   4.3074   60.186   4.3777 -0.3352814 6.141490 
1 1 1   18   10   10 f  102.378   2.0380  105.572   4.1347  108.136   6.3205  103.653   5.4667  103.397   3.0564  101.359   2.6967 2.038589 4.076025 
1 1 1   18   10   12 o   30.998   4.9391   6.4993   3.0937   21.642   6.3936   1.8699   3.5351   44.873   7.1241   17.123   6.8429 27.75051 9.878111 
1 1 1   18   10   14 o   82.118   2.7509   69.732   3.7706   68.374   7.8707   70.136   4.2956   80.985   4.8594   83.250   2.5799 -2.264832 5.501757 
1 1 1   18   10   16 o  104.870   1.9801  111.701   3.9456  110.165   6.6954  112.518   4.8837  104.112   3.2155  105.629   2.3117 -1.517174 3.960249 
1 1 1   18   10   18 o   39.157   4.2591   17.011   3.1769   15.840   4.9146   17.851   4.1638   37.325   6.8383   40.989   5.0792 -3.664238 8.518249 
1 1 1   18   10   20 o   22.865   6.2539   4.1411   3.5873   2.8648   4.1216   8.1285   7.2850   18.870   7.4367   26.860   10.057 -7.990055 12.50779 
1 1 1   18   10   22 o   33.335   6.3879   15.166   4.5557   10.661   7.0614   18.379   5.9626   27.997   9.9759   38.674   7.9812 -10.67655 12.77573 
1 1 1   18   10   24 o   25.293   6.8635   6.3394   4.8002   18.812   8.8736   1.1798   5.7073   32.901   11.230   17.685   7.8935 15.21682 13.72690 
1 1 1   18   11    1 o   81.952   2.8570   67.685   4.4266   70.279   7.6832   66.396   5.4158   82.898   4.6342   81.007   3.3428 1.890793 5.713994 
1 1 1   18   11    3 f   97.613   2.2158   96.554   4.2354   95.069   6.6797   97.552   5.4773   96.875   3.4476   98.352   2.7846 -1.476837 4.431643 
1 1 1   18   11    5 o  122.806   1.8600  151.793   4.5428  154.263   6.8179  149.821   6.0922  123.654   2.7569  121.957   2.4977 1.697113 3.720027 
1 1 1   18   11    7 o   59.828   2.8740   36.163   3.4075   39.060   5.2551   34.061   4.4761   61.821   4.2502   57.836   3.8696 3.984493 5.747932 
1 1 1   18   11    9 o   92.927   2.0874   86.971   3.8096   89.161   6.0145   85.503   4.9231   93.808   3.2058   92.046   2.6742 1.761650 4.174742 
1 1 1   18   11   11 o   21.918   5.5224   4.4117   3.0539   6.9171   4.8334   2.7469   3.9400   25.088   8.2884   18.748   7.2999 6.339792 11.04473 
1 1 1   18   11   13 o   87.581   2.3115   76.159   3.8846   85.263   6.6366   71.415   4.7911   91.265   3.6359   83.897   2.8554 7.367134 4.623081 
1 1 1   18   11   15 o   43.503   3.4489   18.270   2.8737   24.738   5.0336   15.142   3.5002   48.720   5.1658   38.286   4.5711 10.43386 6.897860 
1 1 1   18   11   17 o   52.843   3.0721   30.725   3.0520   20.520   4.5227   39.257   4.1356   43.881   5.1534   61.805   3.3457 -17.92424 6.144198 
1 1 1   18   11   19 o   37.225   5.5307   19.354   4.0135   7.0213   7.1699   24.981   4.8435   25.719   9.8821   48.731   4.9696 -23.01129 11.06136 
1 1 1   18   11   21 o   30.554   6.3484   12.745   4.4844   7.2498   6.9975   16.575   5.8416   24.604   9.6920   36.503   8.2022 -11.89903 12.69689 
1 1 1   18   11   23 o   20.195   5.9406   4.5290   4.0005   2.9471   5.6168   6.1577   5.6993   18.731   8.1184   21.659   8.6749 -2.927736 11.88116 
1 1 1   18   12    0 o   26.112   10.214   9.7536   5.0778   9.7536   5.0778   9.7536   5.0778   26.112   10.214   26.112   10.214 0.000000 0.000000 
1 1 1   18   12    2 o  133.720   2.0807  180.894   5.5490  177.868   8.1182  183.548   7.6022  132.612   3.0609  134.829   2.8192 -2.216125 4.161341 
1 1 1   18   12    4 o   38.033   5.6624   15.711   3.9650   16.303   7.1314   15.446   4.7703   37.662   9.4700   38.405   6.2105 -0.7426834 11.32480 
1 1 1   18   12    6 o  156.428   2.4020  250.974   6.9885  240.751   12.270  255.882   8.5023  153.612   3.9939  159.243   2.6696 -5.631577 4.803933 
1 1 1   18   12    8 o   56.669   4.2541   33.718   4.2609   34.048   8.2079   33.596   4.9853   56.174   7.3058   57.163   4.3606 -0.9887657 8.508196 
1 1 1   18   12   10 o   38.102   5.4220   17.678   3.6253   12.984   6.7488   19.582   4.2980   32.880   9.6429   43.324   4.9603 -10.44428 10.84391 
1 1 1   18   12   12 o   34.119   6.0605   10.826   3.4287   19.425   8.0293   8.9088   3.7918   40.015   10.041   28.224   6.7900 11.79157 12.12094 
1 1 1   18   12   14 o   44.685   5.7857   26.438   3.5983   16.553   8.6267   28.520   3.9592   36.573   10.947   52.797   3.7494 -16.22429 11.57143 
1 1 1   18   12   16 o   62.851   3.8166   42.195   3.5786   42.630   8.6080   42.105   3.9347   61.577   6.9896   64.125   3.0680 -2.547409 7.633261 
1 1 1   18   12   18 o   61.683   3.9151   39.626   4.1305   42.718   8.4699   38.661   4.7312   62.205   6.8081   61.160   3.8679 1.044891 7.830108 
1 1 1   18   12   20 o   20.739   5.9587   3.5223   4.1586  -1.1649   6.5751   6.6474   5.3688   17.918   8.1783   23.561   8.6682 -5.642275 11.91733 
1 1 1   18   12   22 o   21.527   6.2330   5.9244   4.2662   7.6252   6.3413   4.5180   5.7662   23.000   9.1736   20.055   8.4407 2.944841 12.46601 
1 1 1   18   13    1 o   56.844   3.5174   33.452   3.9879   32.069   5.7760   34.712   5.5126   55.637   5.1908   58.050   4.7482 -2.412659 7.034876 
1 1 1   18   13    3 o  143.182   2.3297  207.414   6.4479  210.884   10.608  205.380   8.1201  143.858   3.6870  142.505   2.8491 1.353622 4.659486 
1 1 1   18   13    5 f   16.792   5.1806  -0.8362   3.4698  -5.0584   5.4985   1.9577   4.4728   14.987   7.0514   18.597   7.5915 -3.609516 10.36111 
1 1 1   18   13    7 o  109.487   3.6335  122.614   7.9564  122.614   7.9564  ?   ?   109.487   3.6335  ?   ?       ?      ? 
1 1 1   18   13    9 o   52.842   4.4609   31.119   4.0490   27.217   7.7830   32.567   4.7410   49.504   7.8610   56.180   4.2195 -6.675388 8.921826 
1 1 1   18   13   11 o   29.428   5.8481   9.6593   3.3412   10.314   6.3309   9.4066   3.9337   29.798   9.4669   29.057   6.8689 0.7413788 11.69629 
1 1 1   18   13   13 o   19.139   5.9317  -0.2823   3.2653   4.6677   8.0376  -1.2608   3.5735   24.542   10.124   13.737   6.1847 10.80486 11.86341 
1 1 1   18   13   15 o   55.461   3.5195   31.701   3.3678   34.360   6.8407   30.851   3.8692   56.188   6.0873   54.734   3.5346 1.453991 7.039059 
1 1 1   18   13   17 o   97.266   2.9077  102.966   4.7731   90.445   9.4796  107.218   5.5246   91.956   5.1544  102.576   2.6929 -10.62019 5.815444 
1 1 1   18   13   19 o   23.575   6.2143   5.3423   3.2183   10.338   7.4845   4.2091   3.5647   27.528   10.216   19.622   7.0783 7.906317 12.42860 
1 1 1   18   13   21 o   31.931   6.4229   15.011   4.3356   13.105   6.1497   16.895   6.1133   29.405   9.3293   34.457   8.8305 -5.052380 12.84577 
1 1 1   18   14    0 o   37.446   8.1557   16.478   5.3463   16.478   5.3463   16.478   5.3463   37.446   8.1557   37.446   8.1557 0.000000 0.000000 
1 1 1   18   14    2 f   55.940   3.6589   33.175   4.0279   27.340   5.7989   38.615   5.5989   50.856   5.7013   61.023   4.5875 -10.16763 7.317798 
1 1 1   18   14    4 o   53.676   4.1040   29.689   4.2128   33.573   7.2498   27.708   5.1764   55.869   6.4882   51.483   5.0272 4.385540 8.207951 
1 1 1   18   14    6 o   24.468   5.8849   6.6455   3.5006   4.3570   5.7805   7.9708   4.3989   22.462   8.8215   26.475   7.7918 -4.012733 11.76987 
1 1 1   18   14    8 o   21.302   6.0497   3.3979   3.6460   2.6215   7.0549   3.6808   4.2588   22.293   9.3574   20.311   7.6706 1.981524 12.09949 
1 1 1   18   14   10 o   22.705   5.9491   3.9325   3.3923   8.3417   6.2406   2.0833   4.0415   27.337   9.4132   18.072   7.2774 9.264446 11.89823 
1 1 1   18   14   12 o   50.590   3.9820   27.598   3.5288   27.205   6.8206   27.741   4.1236   49.467   6.8940   51.712   3.9870 -2.245010 7.963933 
1 1 1   18   14   14 o   23.233   5.8041   5.8092   3.1428   4.2463   6.5108   6.2840   3.5886   22.818   9.2167   23.647   7.0570 -0.8292370 11.60811 
1 1 1   18   14   16 o   38.907   6.6709   19.237   5.1083   15.342   6.6063   25.028   8.0561   34.017   9.4026   43.797   9.4655 -9.780308 13.34184 
1 1 1   18   14   18 o   30.943   5.7012   12.206   3.1163   11.295   7.4105   12.402   3.4347   28.171   10.201   33.715   5.0937 -5.544704 11.40240 
1 1 1   18   14   20 o   25.469   6.4347   9.3444   4.2476   6.9778   6.1066   11.563   5.9122   22.814   9.0328   28.124   9.1668 -5.310246 12.86940 
1 1 1   18   15    1 o   20.883   5.6142   2.5032   3.5669   7.4827   5.2530  -1.7566   4.8586   25.913   8.6407   15.853   7.1705 10.05943 11.22842 
1 1 1   18   15    3 o   27.244   6.2052   8.7283   4.1569   2.8194   7.2940   11.571   5.0588   22.686   9.5182   31.802   7.9637 -9.115671 12.41036 
1 1 1   18   15    5 o   41.204   5.6064   20.488   4.0818   15.093   7.3014   22.940   4.9230   35.525   9.9076   46.883   5.2503 -11.35850 11.21278 
1 1 1   18   15    7 o   71.833   3.3180   53.646   4.7497   49.467   6.7961   57.636   6.6408   68.960   4.9276   74.706   4.4446 -5.746262 6.635949 
1 1 1   18   15    9 o   18.881   5.6690   1.2653   3.5002   3.1642   6.1928   0.3739   4.2429   21.401   8.8614   16.361   7.0730 5.039867 11.33805 
1 1 1   18   15   11 o   11.980   4.1672  -7.8264   3.2931 -14.1317   6.2421  -5.3947   3.8764   12.472   6.2159   11.488   5.5519 0.9840946 8.334311 
1 1 1   18   15   13 o   25.428   5.3800   7.6143   3.5964  -0.8462   6.1194   12.079   4.4451   18.245   8.1577   32.611   7.0165 -14.36605 10.76007 
1 1 1   18   15   15 o   25.770   5.4750   8.7442   3.0355   5.0698   6.4025   9.8096   3.4476   22.329   9.0935   29.211   6.1001 -6.881514 10.95005 
1 1 1   18   15   17 o   17.092   5.2271   1.9090   2.7920   0.3049   6.6412   2.2534   3.0771   18.176   8.2750   16.007   6.3885 2.169683 10.45414 
1 1 1   18   15   19 f   18.343   5.8291   0.7526   4.4602   1.8107   6.6167  -0.1286   6.0382   19.250   8.5496   17.437   7.9256 1.812479 11.65812 
1 1 1   18   16    0 o   12.207   8.3779  -2.7028   6.2471  -2.7028   6.2471  -2.7028   6.2471   12.207   8.3779   12.207   8.3779 0.000000 0.000000 
1 1 1   18   16    2 f   60.539   5.1841   34.071   5.6849   56.914   11.423   26.551   6.5542   71.456   7.9929   49.622   6.6041 21.83413 10.36826 
1 1 1   18   16    4 o   20.760   5.8586   3.0419   3.6846   5.4044   5.6361   1.2786   4.8692   23.290   8.8156   18.230   7.7186 5.059607 11.71716 
1 1 1   18   16    6 o   23.657   6.0219   6.2062   3.6021   6.2389   5.6603   6.1838   4.6697   23.896   8.8811   23.418   8.1350 0.4784203 12.04374 
1 1 1   18   16    8 o   42.478   4.8776   20.917   3.7752   18.162   6.2690   22.486   4.7288   38.983   8.2893   45.973   5.1430 -6.990387 9.755118 
1 1 1   18   16   10 o   32.226   5.7379   12.663   3.6276   9.8053   6.3571   14.042   4.4174   28.796   9.5054   35.655   6.4296 -6.858633 11.47572 
1 1 1   18   16   12 o   72.511   3.5858   52.460   4.5478   66.261   9.3501   48.184   5.2049   77.134   6.0610   67.888   3.8335 9.245644 7.171542 
1 1 1   18   16   14 o   17.536   5.3858  -0.5280   3.1364   5.4320   6.1967  -2.5807   3.6366   22.563   9.0421   12.508   5.8539 10.05502 10.77160 
1 1 1   18   16   16 o   19.053   5.2199   4.4431   3.1109  -1.8317   6.5362   6.2808   3.5372   16.264   7.6627   21.843   7.0902 -5.578173 10.43971 
1 1 1   18   17    1 o   16.399   5.2098  -2.3365   3.7756  -6.7772   5.3653   2.0197   5.3140   13.591   6.5615   19.206   8.0943 -5.615403 10.41970 
1 1 1   18   17    3 o   15.764   5.1259  -2.4007   3.6925  -3.5683   5.6229  -1.5154   4.8961   15.696   7.3201   15.832   7.1774 -0.1352272 10.25175 
1 1 1   18   17    5 o   45.852   4.3836   22.600   3.9701   22.802   6.1087   22.452   5.2237   45.771   6.6731   45.933   5.6863 -0.1616898 8.767271 
1 1 1   18   17    7 o   23.058   5.9539   5.0228   3.9008   0.4692   5.8314   8.7104   5.2478   18.847   8.2209   27.269   8.6146 -8.422131 11.90778 
1 1 1   18   17    9 o   31.835   6.7869   13.230   4.6899   10.694   6.2320   16.543   7.1218   28.543   9.4115   35.126   9.7813 -6.582779 13.57386 
1 1 1   18   17   11 f   20.041   5.9989   2.9512   4.0662  -0.2614   7.6220   4.2292   4.8075   19.572   8.8984   20.510   8.0475 -0.9373131 11.99771 
1 1 1   18   17   13 f   59.437   4.3505   43.668   4.0777   34.460   8.3260   46.573   4.6770   52.295   7.9606   66.580   3.5123 -14.28524 8.701016 
1 1 1   18   17   15 o   47.864   7.4114   0.0000   0.0000  ?   ?    28.848   7.0948  ?   ?    47.864   7.4114      ?      ? 
1 1 1   18   18    0 o   12.524   8.3351  -0.2725   5.3651  -0.2725   5.3651  -0.2725   5.3651   12.524   8.3351   12.524   8.3351 0.000000 0.000000 
1 1 1   18   18    2 o   26.107   5.9953   7.4321   3.8721   12.919   5.8098   3.0473   5.1938   32.246   8.7757   19.968   8.1707 12.27772 11.99056 
1 1 1   18   18    4 o   22.512   5.8568   3.7568   4.0949   11.128   5.9087  -3.0559   5.6802   29.275   9.1210   15.749   7.3496 13.52542 11.71361 
1 1 1   18   18    6 o   27.121   6.1990   8.7762   4.0978   14.512   6.1911   4.3041   5.4665   33.250   9.0637   20.993   8.4593 12.25733 12.39799 
1 1 1   18   18    8 o   27.295   6.5278   9.6326   4.2895   11.763   6.1543   7.6200   5.9820   29.776   9.3150   24.814   9.1478 4.962265 13.05570 
1 1 1   18   18   10 o   23.441   6.1156   6.5007   3.6024   9.3715   6.3121   5.1139   4.3871   25.983   9.4144   20.899   7.8085 5.084133 12.23126 
1 1 1   18   18   12 o   46.848   4.4495   27.309   3.7045   23.651   6.2644   29.276   4.5938   42.254   7.6977   51.443   4.4650 -9.188484 8.898959 
1 1 1   18   19    1 o   20.856   6.5065   2.2442   5.1877  -1.9730   9.6746   3.9461   6.1460   20.521   9.5824   21.190   8.8043 -0.6690693 13.01300 
1 1 1   18   19    3 o   30.755   6.3190   11.193   4.0903   18.118   6.9420   7.5109   5.0624   36.955   9.3742   24.555   8.4759 12.40010 12.63794 
1 1 1   18   19    5 o   26.751   5.9824   9.5948   3.6996   7.0990   5.9572   11.162   4.7201   23.786   9.0458   29.715   7.8312 -5.929092 11.96471 
1 1 1   18   19    7 o   15.472   5.0561  -1.1566   3.4889   0.5873   5.8211  -2.1342   4.3584   17.267   7.8274   13.677   6.4024 3.590014 10.11228 
1 1 1   18   19    9 o   25.732   6.0732   9.6555   3.6152   9.8958   6.0054   9.5189   4.5274   25.317   9.1820   26.148   7.9516 -0.8305264 12.14645 
1 1 1   18   20    0 o   23.096   12.224   11.541   7.4853   11.541   7.4853   11.541   7.4853   23.096   12.224   23.096   12.224 0.000000 0.000000 
1 1 1   18   20    2 o   14.690   4.8684  -1.8839   3.6176  -2.3479   5.2694  -1.4703   4.9754   14.623   6.8867   14.756   6.8832 -0.1330109 9.736801 
1 1 1   18   20    4 o   42.912   4.9337   23.999   3.8421   16.614   5.8600   29.567   5.0885   34.479   8.5330   51.345   4.9552 -16.86553 9.867404 
1 1 1   18   20    6 o   15.215   4.9624  -1.4674   3.4139  -0.6151   5.5546  -1.9848   4.3278   16.516   7.5322   13.913   6.4628 2.602524 9.924797 
1 1 1   19    0    1 o   42.086   5.0139   18.666   4.1199   18.666   4.1199   18.666   4.1199   42.086   5.0139   42.086   5.0139 0.000000 0.000000 
1 1 1   19    0    3 o   80.547   3.0710   65.458   4.9315   65.458   4.9315   65.458   4.9315   80.547   3.0710   80.547   3.0710 0.000000 0.000000 
1 1 1   19    0    5 o   9.2199   6.6538  -7.8203   5.5016  -7.8203   5.5016  -7.8203   5.5016   9.2199   6.6538   9.2199   6.6538 0.000000 0.000000 
1 1 1   19    0    7 o   15.246   8.6599   3.2812   4.0405   3.2812   4.0405   3.2812   4.0405   15.246   8.6599   15.246   8.6599 0.000000 0.000000 
1 1 1   19    0    9 o   88.376   3.0429   78.769   5.3643   78.769   5.3643   78.769   5.3643   88.376   3.0429   88.376   3.0429 0.000000 0.000000 
1 1 1   19    0   11 o  106.035   3.1322  113.398   6.6297  113.398   6.6297  113.398   6.6297  106.035   3.1322  106.035   3.1322 0.000000 0.000000 
1 1 1   19    0   13 o   42.181   6.4504   19.118   5.1669   19.118   5.1669   19.118   5.1669   42.181   6.4504   42.181   6.4504 0.000000 0.000000 
1 1 1   19    0   15 o   49.528   5.8756   26.275   5.6826   26.275   5.6826   26.275   5.6826   49.528   5.8756   49.528   5.8756 0.000000 0.000000 
1 1 1   19    0   17 o   42.048   5.6891   18.549   4.7194   18.549   4.7194   18.549   4.7194   42.048   5.6891   42.048   5.6891 0.000000 0.000000 
1 1 1   19    0   19 o   88.990   3.2040   80.482   5.6864   80.482   5.6864   80.482   5.6864   88.990   3.2040   88.990   3.2040 0.000000 0.000000 
1 1 1   19    0   21 f   93.301   3.5040   88.610   6.5184   88.610   6.5184   88.610   6.5184   93.301   3.5040   93.301   3.5040 0.000000 0.000000 
1 1 1   19    0   23 o   27.845   10.955   12.093   5.8291   12.093   5.8291   12.093   5.8291   27.845   10.955   27.845   10.955 0.000000 0.000000 
1 1 1   19    0   25 o   77.854   3.7943   62.801   5.8782   62.801   5.8782   62.801   5.8782   77.854   3.7943   77.854   3.7943 0.000000 0.000000 
1 1 1   19    1    0 o   46.155   4.5983   22.145   4.1680   22.145   4.1680   22.145   4.1680   46.155   4.5983   46.155   4.5983 0.000000 0.000000 
1 1 1   19    1    2 o   63.745   2.5488   41.135   3.2389   45.703   4.6510   36.835   4.5131   67.210   3.4600   60.279   3.7435 6.931137 5.097579 
1 1 1   19    1    4 o   76.202   2.6174   58.624   3.9803   55.842   5.4146   61.896   5.8710   74.256   3.6459   78.148   3.7563 -3.891525 5.234738 
1 1 1   19    1    6 o   38.287   4.8203   15.504   3.5343   15.655   5.5736   15.403   4.5709   37.958   7.6100   38.615   5.9186 -0.6562996 9.640639 
1 1 1   19    1    8 o   77.675   2.2700   61.112   3.5176   57.574   5.0499   64.447   4.9027   75.451   3.3465   79.899   3.0681 -4.448318 4.540022 
1 1 1   19    1   10 o  126.956   1.9550  163.030   4.9420  167.476   6.7364  157.849   7.2725  128.895   2.6131  125.017   2.9086 3.878433 3.910055 
1 1 1   19    1   12 o  201.602   1.9378  410.845   7.6941  406.658   11.936  413.821   10.064  200.555   2.9757  202.650   2.4831 -2.094299 3.875661 
1 1 1   19    1   14 o   98.416   2.1004   98.356   4.1268   96.273   5.9799  100.251   5.7022   97.372   3.0706   99.461   2.8666 -2.088272 4.200730 
1 1 1   19    1   16 o   78.011   2.4821   62.028   3.8635   64.031   5.6964   60.322   5.2576   79.133   3.5992   76.890   3.4189 2.243279 4.964236 
1 1 1   19    1   18 o   57.992   3.6161   35.116   4.1883   33.525   5.7414   36.925   6.1233   56.613   5.0707   59.371   5.1568 -2.757504 7.232211 
1 1 1   19    1   20 o   18.307   5.2635   1.0358   3.4361   4.9323   4.4193  -4.9202   5.4638   21.823   7.8804   14.792   6.9797 7.031027 10.52695 
1 1 1   19    1   22 o   56.109   5.4591   32.104   4.8698   28.765   5.3592   47.926   11.665   51.429   5.2103   60.789   9.5947 -9.360825 10.91815 
1 1 1   19    1   24 o   22.062   5.4677   6.0043   3.3414   10.827   4.8242   1.5576   4.6325   27.597   8.1713   16.527   7.2671 11.06939 10.93536 
1 1 1   19    2    1 o   39.974   3.9084   16.185   3.0955   19.570   4.7078   13.607   4.1086   43.622   5.3961   36.325   5.6554 7.297146 7.816741 
1 1 1   19    2    3 o   48.019   3.7402   23.909   3.5543   26.346   4.8742   21.140   5.1940   50.770   4.8003   45.268   5.7369 5.501522 7.480329 
1 1 1   19    2    5 o   87.749   2.0770   77.455   3.6401   80.793   5.3208   74.519   4.9907   89.514   2.9721   85.984   2.9021 3.529495 4.153936 
1 1 1   19    2    7 f  106.417   2.1157  113.811   4.4899  119.658   6.6618  108.945   6.0778  108.891   3.0589  103.943   2.9236 4.948074 4.231372 
1 1 1   19    2    9 o   60.597   3.7147   38.516   4.1795   35.948   7.2884   39.773   5.1017   58.707   6.2075   62.487   4.0822 -3.780571 7.429492 
1 1 1   19    2   11 o   91.896   2.0788   85.321   3.8171   85.770   5.5260   84.912   5.2787   92.107   2.9998   91.684   2.8788 0.4224777 4.157653 
1 1 1   19    2   13 o   44.371   3.6915   20.766   3.2174   18.187   4.8178   22.842   4.3224   41.657   5.7827   47.085   4.5900 -5.428253 7.382977 
1 1 1   19    2   15 o   52.103   3.3117   28.067   3.4287   29.534   5.2003   26.938   4.5602   53.214   4.8863   50.992   4.4715 2.221649 6.623441 
1 1 1   19    2   17 f   29.953   5.0772   10.237   3.2758   4.9380   4.8148   14.804   4.4697   22.469   8.2144   37.437   5.9696 -14.96819 10.15446 
1 1 1   19    2   19 f   62.821   3.0572   41.149   3.8239   36.092   5.2434   46.894   5.5889   58.616   4.4726   67.026   4.1692 -8.409637 6.114436 
1 1 1   19    2   21 f   16.684   5.2449  -0.6177   3.5654  -2.3059   5.1702   0.9130   4.9233   15.663   7.1917   17.706   7.6363 -2.043857 10.48975 
1 1 1   19    2   23 o   53.087   4.0395   31.730   4.2259   28.038   6.2320   34.872   5.7497   49.630   6.2785   56.544   5.0843 -6.914135 8.078925 
1 1 1   19    2   25 o   17.814   5.2339   1.8908   3.2549   4.7657   4.5547  -1.1099   4.6533   20.516   7.8782   15.112   6.8926 5.403739 10.46773 
1 1 1   19    3    0 f   12.540   7.8325   1.2690   3.9076   1.2690   3.9076   1.2690   3.9076   12.540   7.8325   12.540   7.8325 0.000000 0.000000 
1 1 1   19    3    2 o   44.030   4.0328   19.847   3.5152   16.246   4.7771   24.100   5.1912   39.626   6.0277   48.434   5.3590 -8.808163 8.065539 
1 1 1   19    3    4 f   40.597   3.7329   16.846   3.0200   17.687   4.5036   16.158   4.0710   41.485   5.4279   39.709   5.1260 1.775970 7.465843 
1 1 1   19    3    6 o  113.277   1.9643  128.328   4.3949  135.130   6.8445  123.556   5.7328  115.757   2.9564  110.798   2.5871 4.959534 3.928528 
1 1 1   19    3    8 o   24.893   5.6168   6.4093   3.1089   7.7493   4.9129   5.5143   4.0150   26.739   8.3142   23.047   7.5541 3.691841 11.23350 
1 1 1   19    3   10 o   62.867   2.6344   40.343   3.2918   38.575   4.8693   41.832   4.4672   61.527   3.9571   64.208   3.4787 -2.681244 5.268767 
1 1 1   19    3   12 o  118.616   2.4986  142.235   5.2486  144.666   10.160  141.350   6.1298  118.860   4.2741  118.371   2.5892 0.4894562 4.997221 
1 1 1   19    3   14 o   55.399   3.4010   31.366   3.6443   34.127   6.0683   29.808   4.5578   57.034   5.3199   53.765   4.2387 3.269638 6.802006 
1 1 1   19    3   16 o   27.414   5.5265   8.3316   3.1993   10.663   4.8139   6.4874   4.2816   30.564   7.8381   24.264   7.7932 6.299801 11.05303 
1 1 1   19    3   18 o   61.550   2.9839   39.896   3.6030   34.690   5.4034   44.064   4.8347   57.622   4.6887   65.478   3.6919 -7.855522 5.967702 
1 1 1   19    3   20 o   78.842   2.4588   63.229   3.8619   67.634   5.7820   59.681   5.1890   81.266   3.5575   76.418   3.3951 4.847328 4.917555 
1 1 1   19    3   22 o   45.457   4.5773   23.175   4.1357   20.048   5.5866   26.967   6.1518   41.939   6.6604   48.974   6.2806 -7.035690 9.154615 
1 1 1   19    3   24 o   26.849   5.7515   10.233   3.3749   9.1445   4.7929   11.303   4.7530   25.241   8.2536   28.458   8.0123 -3.217344 11.50299 
1 1 1   19    4    1 o   38.445   4.5646   15.518   3.4344   14.473   4.7289   16.686   4.9959   36.767   6.6771   40.123   6.2258 -3.355530 9.129289 
1 1 1   19    4    3 o   94.730   2.0192   90.187   3.8193   94.579   5.6013   86.371   5.2214   96.871   2.8911   92.590   2.8196 4.280998 4.038421 
1 1 1   19    4    5 o  122.059   1.9345  150.681   4.6669  145.830   7.1050  154.363   6.1892  120.251   2.9542  123.868   2.4983 -3.616592 3.869003 
1 1 1   19    4    7 o   39.488   4.4666   16.749   3.3730   14.298   5.0115   18.778   4.5605   36.288   7.1602   42.688   5.3418 -6.399731 8.933241 
1 1 1   19    4    9 o   37.880   4.1548   14.755   3.0392   18.478   4.7102   12.099   3.9780   42.202   5.5806   33.559   6.1567 8.643345 8.309532 
1 1 1   19    4   11 o   84.505   2.1968   72.399   3.6669   71.493   5.6261   73.068   4.8349   83.962   3.3504   85.048   2.8424 -1.086441 4.393696 
1 1 1   19    4   13 o   93.051   2.2840   88.028   4.2491   84.738   5.9503   91.451   6.0697   91.263   3.2600   94.839   3.2000 -3.575653 4.568091 
1 1 1   19    4   15 o   54.731   3.1075   30.708   3.3652   32.736   5.2134   29.260   4.4061   56.164   4.6413   53.299   4.1334 2.864460 6.215021 
1 1 1   19    4   17 o   59.076   3.6343   36.868   3.9205   35.372   7.0796   37.530   4.7083   57.661   6.1390   60.490   3.8918 -2.828957 7.268655 
1 1 1   19    4   19 o   51.150   4.1710   28.501   4.2233   30.751   5.7589   25.883   6.2122   53.684   5.3638   48.617   6.3889 5.066727 8.341958 
1 1 1   19    4   21 o   16.103   5.1938  -1.8821   3.7900   0.9464   5.2954  -4.8524   5.4266   17.849   7.8094   14.358   6.8495 3.491246 10.38763 
1 1 1   19    4   23 o   61.112   3.5120   41.368   4.1809   41.715   6.6885   41.145   5.3564   60.616   5.5171   61.609   4.3471 -0.9925652 7.023942 
1 1 1   19    5    0 o   80.024   4.5047   65.256   7.1618   65.256   7.1618   65.256   7.1618   80.024   4.5047   80.024   4.5047 0.000000 0.000000 
1 1 1   19    5    2 o   54.708   2.8891   30.473   3.1512   29.474   4.5956   31.360   4.3292   53.821   4.2694   55.596   3.8934 -1.775574 5.778110 
1 1 1   19    5    4 o   58.747   3.2401   35.481   3.7761   39.729   5.2695   30.997   5.4139   62.480   4.2169   55.015   4.9203 7.464573 6.480155 
1 1 1   19    5    6 o  113.983   2.0138  130.420   4.5124  134.523   7.1133  127.657   5.8371  115.391   3.0823  112.575   2.5925 2.815475 4.027618 
1 1 1   19    5    8 o  101.604   2.0502  104.285   4.1657  103.549   5.9222  105.007   5.8608  101.240   2.9248  101.968   2.8738 -0.7282639 4.100430 
1 1 1   19    5   10 o  131.002   1.8381  172.491   4.7871  178.099   7.2221  168.097   6.3934  132.844   2.7183  129.161   2.4750 3.683533 3.676207 
1 1 1   19    5   12 o   18.079   5.3390   1.3612   3.0818   1.7369   5.2734   1.1663   3.7979   19.477   8.1277   16.680   6.9252 2.796297 10.67793 
1 1 1   19    5   14 o   39.523   4.5523   17.256   3.4392   14.534   5.0701   19.575   4.6806   35.927   7.3100   43.120   5.4275 -7.192451 9.104593 
1 1 1   19    5   16 o   45.270   4.5628   21.916   3.9296   28.745   5.8201   16.194   5.3272   52.348   5.5590   38.191   7.2371 14.15706 9.125678 
1 1 1   19    5   18 o   24.368   5.6307   6.7946   3.1120   8.0489   4.9043   5.9492   4.0265   25.922   8.3422   22.815   7.5649 3.106487 11.26142 
1 1 1   19    5   20 o   21.806   5.7304   4.8676   3.2465   5.1750   5.4452   4.6980   4.0438   22.550   8.6271   21.061   7.5448 1.488934 11.46085 
1 1 1   19    5   22 f   40.383   4.6417   18.893   3.6316   17.735   5.3409   19.889   4.9529   38.541   7.1962   42.225   5.8648 -3.684273 9.283399 
1 1 1   19    5   24 o   49.451   4.4116   28.866   4.1199   26.395   6.7925   30.305   5.1819   46.457   7.3105   52.445   4.9403 -5.987591 8.823278 
1 1 1   19    6    1 o   95.352   2.0486   91.788   3.8999   89.927   5.6515   93.480   5.3885   94.401   2.9933   96.302   2.7977 -1.901329 4.097215 
1 1 1   19    6    3 o  143.024   2.3113  209.686   6.4512  221.667   8.4063  192.520   10.062  148.259   2.8350  137.788   3.6512 10.47095 4.622640 
1 1 1   19    6    5 o   78.259   2.6081   61.999   4.0751   65.415   5.9816   59.041   5.5668   80.252   3.7268   76.266   3.6496 3.985779 5.216149 
1 1 1   19    6    7 o  150.407   1.7540  226.967   5.2466  236.448   7.9137  219.532   7.0080  153.150   2.5836  147.663   2.3730 5.487259 3.508035 
1 1 1   19    6    9 o   85.652   2.1928   73.925   3.7251   76.655   5.6879   71.874   4.9294   86.974   3.2699   84.330   2.9227 2.643867 4.385654 
1 1 1   19    6   11 o   90.206   2.1878   82.730   3.8924   81.561   6.0006   83.579   5.1143   89.542   3.3507   90.871   2.8141 -1.328400 4.375645 
1 1 1   19    6   13 o   49.311   3.2906   25.396   3.1795   24.544   4.9685   25.987   4.1377   48.407   5.1320   50.216   4.1199 -1.808594 6.581114 
1 1 1   19    6   15 o  135.828   2.1531  187.312   5.8026  186.279   8.7595  188.121   7.7459  135.367   3.2355  136.289   2.8417 -0.9218903 4.306231 
1 1 1   19    6   17 o   37.230   4.4201   15.098   3.1695   16.378   5.0002   14.238   4.0979   38.045   6.8184   36.415   5.6266 1.629570 8.840161 
1 1 1   19    6   19 o   23.819   5.7558   6.2438   3.3023   5.7516   4.8775   6.6603   4.4871   23.270   8.2911   24.368   7.9859 -1.098190 11.51157 
1 1 1   19    6   21 o   44.223   5.5417   25.434   4.2440   18.203   7.4212   28.949   5.1735   36.635   9.8952   51.811   4.9927 -15.17590 11.08343 
1 1 1   19    6   23 o   15.777   4.9836   0.5927   3.2339  -0.3920   4.5706   1.5799   4.5761   15.002   6.8393   16.551   7.2505 -1.549092 9.967191 
1 1 1   19    7    0 o  155.089   2.5086  241.564   7.7766  241.564   7.7766  241.564   7.7766  155.089   2.5086  155.089   2.5086 0.000000 0.000000 
1 1 1   19    7    2 o   18.967   5.4004   1.9088   3.2376   3.6749   4.3208  -0.3524   4.8890   20.668   7.7439   17.266   7.5294 3.402044 10.80089 
1 1 1   19    7    4 o   60.495   3.2225   38.077   3.8348   31.933   5.6045   43.484   5.2584   55.675   5.0332   65.315   4.0254 -9.639915 6.444923 
1 1 1   19    7    6 o  113.063   1.9890  128.646   4.4894  122.231   6.1254  136.092   6.5989  110.039   2.7833  116.087   2.8422 -6.048584 3.978044 
1 1 1   19    7    8 o  137.352   1.8993  190.377   5.2171  186.992   7.3471  193.820   7.4095  136.114   2.6989  138.589   2.6732 -2.475113 3.798664 
1 1 1   19    7   10 o   87.680   2.2321   78.827   3.8376   73.862   5.9382   82.387   5.0287   85.138   3.4874   90.222   2.7869 -5.083549 4.464147 
1 1 1   19    7   12 o  102.051   2.4813  106.718   5.0492  101.903   7.3185  111.092   6.9752   99.745   3.6686  104.356   3.3420 -4.610580 4.962638 
1 1 1   19    7   14 o  162.156   2.0258  266.116   6.4747  268.043   10.061  264.754   8.4594  162.481   3.0960  161.832   2.6136 0.6490326 4.051665 
1 1 1   19    7   16 o   97.343   2.4232   96.998   4.6267   97.874   7.3004   96.410   5.9813   97.478   3.7447   97.208   3.0765 0.2697678 4.846407 
1 1 1   19    7   18 o   34.760   5.3066   12.630   3.3562   17.376   6.2068   10.669   3.9898   38.652   8.2695   30.868   6.6526 7.784138 10.61325 
1 1 1   19    7   20 o   24.844   5.5312   7.0092   3.2910   11.639   4.9430   3.3227   4.4106   30.556   7.9962   19.132   7.6445 11.42392 11.06242 
1 1 1   19    7   22 o   20.511   5.4035   5.4838   3.0130   6.3351   3.9928   4.3582   4.5916   21.766   7.5261   19.256   7.7556 2.510090 10.80699 
1 1 1   19    8    1 o   79.930   3.1358   65.739   4.8076   66.613   6.0307   64.216   7.9634   80.937   3.7255   78.923   5.0450 2.013840 6.271534 
1 1 1   19    8    3 o   66.905   2.7875   44.555   3.6863   37.620   4.8153   54.373   5.7294   60.755   3.9629   73.055   3.9213 -12.30018 5.575027 
1 1 1   19    8    5 o  204.090   1.7699  417.809   7.1918  439.425   10.793  400.548   9.6449  208.764   2.5850  199.417   2.4183 9.346664 3.539820 
1 1 1   19    8    7 o   87.177   2.1892   76.748   3.7980   79.277   5.6986   74.727   5.0944   88.418   3.2225   85.935   2.9641 2.483192 4.378407 
1 1 1   19    8    9 o   87.286   2.3640   77.491   4.1241   80.131   5.9650   75.074   5.7083   88.699   3.3625   85.873   3.3237 2.826248 4.727921 
1 1 1   19    8   11 o   78.863   2.5382   63.608   4.0023   64.703   5.7438   62.575   5.5800   79.511   3.6120   78.214   3.5671 1.296066 5.076480 
1 1 1   19    8   13 o   56.229   3.5337   32.267   3.9291   37.052   6.1472   28.961   5.1089   59.620   5.1553   52.839   4.8344 6.780491 7.067466 
1 1 1   19    8   15 o   47.685   3.5367   24.063   3.3013   23.114   5.1597   24.721   4.2955   46.620   5.5338   48.749   4.4058 -2.128696 7.073424 
1 1 1   19    8   17 o   57.946   5.1832   46.568   4.3491   19.877   7.7931   58.641   5.2412   40.220   9.7708   75.673   3.4631 -35.45248 10.36639 
1 1 1   19    8   19 o   27.907   6.3201   10.102   3.9131   10.053   4.8604   10.192   6.5975   28.243   8.1514   27.570   9.6607 0.6737347 12.64016 
1 1 1   19    8   21 o   33.820   5.7052   15.203   3.6950   15.376   4.5775   14.880   6.2601   35.539   6.6856   32.101   9.2465 3.438175 11.41031 
1 1 1   19    9    0 o   30.879   9.9221   12.526   5.3891   12.526   5.3891   12.526   5.3891   30.879   9.9221   30.879   9.9221 0.000000 0.000000 
1 1 1   19    9    2 f   16.279   4.9165  -0.6459   3.0469  -4.2536   4.4528   2.5305   4.1782   13.578   6.3764   18.980   7.4852 -5.401984 9.832952 
1 1 1   19    9    4 f   98.990   2.0572   98.846   4.0628  102.571   6.0010   95.693   5.5203  100.680   2.9802   97.300   2.8368 3.380432 4.114465 
1 1 1   19    9    6 o   32.609   4.8411   11.698   3.0294   12.054   4.6474   11.434   3.9947   32.871   7.2633   32.348   6.4023 0.5224686 9.682202 
1 1 1   19    9    8 o   65.911   2.7726   44.796   3.6373   41.667   5.2773   47.628   5.0201   63.607   4.1483   68.216   3.6796 -4.608578 5.545106 
1 1 1   19    9   10 o   93.555   2.0967   88.680   3.8523   90.023   6.0672   87.772   4.9864   94.015   3.2267   93.096   2.6781 0.9194260 4.193340 
1 1 1   19    9   12 o   60.252   3.4939   33.773   3.8477   48.003   7.5184   28.724   4.4786   67.653   5.5566   52.850   4.2371 14.80334 6.987753 
1 1 1   19    9   14 o   31.390   4.8729   10.993   2.8352   11.711   4.9543   10.643   3.4573   31.641   7.8553   31.138   5.7683 0.5027981 9.745742 
1 1 1   19    9   16 o  140.384   1.8125  200.370   4.9916  196.198   7.8164  203.243   6.4864  138.957   2.8125  141.811   2.2870 -2.854019 3.625016 
1 1 1   19    9   18 o   34.004   5.0154   13.430   3.2856   16.893   5.0590   10.905   4.3208   37.932   6.9257   30.076   7.2561 7.855698 10.03077 
1 1 1   19    9   20 o   13.160   4.3403  -2.2847   2.8008  -2.0291   4.0691  -2.5148   3.8608   13.514   6.2731   12.806   6.0002 0.7074490 8.680633 
1 1 1   19    9   22 o   56.841   3.0709   33.599   3.4030   30.137   4.2780   39.564   5.6155   53.259   4.0162   60.424   4.6467 -7.165424 6.141866 
1 1 1   19   10    1 o   42.672   3.9667   18.934   3.3561   20.134   5.1503   18.048   4.4245   43.740   5.8874   41.603   5.3175 2.136711 7.933327 
1 1 1   19   10    3 o  117.671   2.4820  141.959   5.1981  139.363   9.8889  142.950   6.1104  116.400   4.2478  118.942   2.5687 -2.541832 4.964047 
1 1 1   19   10    5 f   19.734   5.3524   1.0914   3.2308   7.3782   5.2336  -2.7793   4.1066   25.755   8.6247   13.712   6.3409 12.04250 10.70478 
1 1 1   19   10    7 o   49.765   3.2618   25.517   3.2061   26.959   4.9928   24.504   4.1823   50.830   4.9112   48.700   4.2939 2.130211 6.523640 
1 1 1   19   10    9 o   43.901   3.6808   20.207   3.1311   19.969   5.0708   20.354   3.9807   43.442   5.8363   44.360   4.4867 -0.9180946 7.361562 
1 1 1   19   10   11 o   14.881   4.8526  -3.3393   3.2214  -0.7313   5.3183  -4.8506   4.0486   17.438   7.7150   12.324   5.8880 5.114083 9.705154 
1 1 1   19   10   13 o   53.303   3.0539   30.145   3.0784   27.829   5.1580   31.426   3.8365   51.300   5.0274   55.307   3.4684 -4.007206 6.107716 
1 1 1   19   10   15 o   95.759   2.0582   94.484   3.7706   88.713   6.2175   97.841   4.7421   93.168   3.3367   98.351   2.4108 -5.183212 4.116494 
1 1 1   19   10   17 o   56.719   3.0064   34.378   3.3612   31.253   5.0392   36.882   4.5114   54.060   4.6607   59.377   3.7989 -5.316994 6.012865 
1 1 1   19   10   19 o   17.213   5.0758   2.0729   2.9280   1.2097   4.2241   2.8712   4.0622   16.435   7.0806   17.991   7.2747 -1.555563 10.15161 
1 1 1   19   10   21 o   23.325   5.8471   6.3185   3.0895   5.2708   3.5830   9.3553   6.1001   20.848   7.1362   25.803   9.2643 -4.955023 11.69411 
1 1 1   19   11    0 o   12.668   8.0220   1.1662   4.2635   1.1662   4.2635   1.1662   4.2635   12.668   8.0220   12.668   8.0220 0.000000 0.000000 
1 1 1   19   11    2 o   20.188   5.3215   3.4654   3.0236   1.0263   4.3421   5.7614   4.2128   17.312   7.3074   23.064   7.7380 -5.751749 10.64301 
1 1 1   19   11    4 o   20.365   5.3879   3.6754   2.9840   5.1759   4.4178   2.4163   4.0467   22.330   7.8973   18.399   7.3315 3.931410 10.77583 
1 1 1   19   11    6 o   83.026   2.2416   69.959   3.6992   71.724   5.5780   68.574   4.9423   83.887   3.3247   82.166   3.0075 1.721672 4.483159 
1 1 1   19   11    8 o   46.389   4.3855   25.111   3.5493   16.260   5.6674   30.822   4.5527   38.011   7.7236   54.767   4.1564 -16.75608 8.770947 
1 1 1   19   11   10 o   23.496   6.3733   5.0722   4.2680   3.2910   6.2421   6.6360   5.8487   21.921   8.9616   25.070   9.0644 -3.148891 12.74653 
1 1 1   19   11   12 o   34.576   5.1068   16.139   3.1271   8.6367   6.0558   18.867   3.6517   26.686   9.2646   42.467   4.2994 -15.78141 10.21363 
1 1 1   19   11   14 o   27.367   5.8798   8.9184   3.2396   6.4306   7.2219   9.5451   3.6247   25.442   9.8879   29.291   6.3654 -3.848793 11.75958 
1 1 1   19   11   16 o   27.594   5.2574   9.6365   3.0705   6.7372   4.7652   11.695   4.0152   23.545   8.2141   31.644   6.5643 -8.098969 10.51482 
1 1 1   19   11   18 o   39.892   3.7089   17.550   2.9485   19.595   4.2690   15.684   4.0772   42.247   5.0524   37.536   5.4310 4.710754 7.417731 
1 1 1   19   11   20 o   18.702   5.5232   2.0529   3.3392   6.4096   5.7478  -0.1666   4.1025   22.510   8.8062   14.894   6.6690 7.615350 11.04645 
1 1 1   19   12    1 o   16.678   5.1244   0.0670   3.1642  -0.2796   4.7833   0.3367   4.2192   16.881   7.4037   16.475   7.0867 0.4059620 10.24871 
1 1 1   19   12    3 o  107.657   2.2654  117.593   4.8662  121.759   7.1776  114.050   6.6198  109.373   3.2813  105.941   3.1243 3.432373 4.530755 
1 1 1   19   12    5 o   31.278   5.3082   11.033   3.2828   11.806   4.6664   10.276   4.6192   32.431   7.3611   30.125   7.6499 2.306704 10.61635 
1 1 1   19   12    7 o   84.373   2.4895   72.903   4.1767   69.759   6.1650   75.570   5.6785   82.581   3.7327   86.165   3.2952 -3.583748 4.979039 
1 1 1   19   12    9 o   41.950   6.0881   21.619   4.6932   23.500   5.7327   17.799   8.1725   46.640   6.1457   37.260   10.512 9.380207 12.17626 
1 1 1   19   12   11 f   23.345   5.8763   6.0949   3.3067   5.2327   6.1801   6.4407   3.9141   23.064   9.1011   23.626   7.4361 -0.5619678 11.75269 
1 1 1   19   12   13 o   20.919   5.2588   4.3404   3.1687  -2.7790   5.9894   7.1076   3.7341   16.850   7.7384   24.989   7.1232 -8.139349 10.51768 
1 1 1   19   12   15 o   46.855   4.0720   24.126   3.4778   24.629   6.3517   23.911   4.1562   46.251   6.8666   47.460   4.3787 -1.209419 8.143925 
1 1 1   19   12   17 o   45.721   4.7163   21.122   3.4872   32.007   8.2076   18.724   3.8522   49.994   8.2086   41.448   4.6470 8.546162 9.432681 
1 1 1   19   12   19 o   16.936   5.0956   1.4417   3.2184  -3.1552   5.6067   3.7007   3.9304   15.130   7.1192   18.742   7.2923 -3.612074 10.19123 
1 1 1   19   13    0 o   12.071   8.0088  -0.4093   4.8890  -0.4093   4.8890  -0.4093   4.8890   12.071   8.0088   12.071   8.0088 0.000000 0.000000 
1 1 1   19   13    2 o   33.134   5.5574   12.559   3.6958   8.9797   5.1800   16.270   5.2746   28.006   8.5032   38.263   7.1577 -10.25740 11.11471 
1 1 1   19   13    4 o   84.907   2.9413   73.911   4.7374   75.640   8.1274   73.021   5.8303   85.256   4.7665   84.558   3.4475 0.6981277 5.882573 
1 1 1   19   13    6 o   67.177   3.2015   48.106   4.1604   42.336   6.5226   52.064   5.4020   63.290   5.1530   71.064   3.8008 -7.773968 6.403045 
1 1 1   19   13    8 o   56.487   4.2887   35.792   4.4895   31.944   7.6729   37.795   5.5361   53.102   7.2246   59.871   4.6233 -6.768913 8.577346 
1 1 1   19   13   10 f   36.540   5.1836   16.263   3.4678   11.307   5.9406   18.825   4.2711   30.734   9.0578   42.345   5.0431 -11.61112 10.36712 
1 1 1   19   13   12 o   41.905   4.8210   20.069   3.4927   19.541   6.5191   20.281   4.1365   40.075   8.4027   43.735   4.7291 -3.659554 9.642078 
1 1 1   19   13   14 o   31.865   5.5475   11.992   3.2375   13.746   6.1836   11.330   3.7999   32.355   9.1485   31.375   6.2774 0.9797516 11.09508 
1 1 1   19   13   16 o   15.125   4.8633  -0.8365   2.9408   2.3916   5.3397  -2.2419   3.5233   18.093   7.8796   12.157   5.7025 5.935175 9.726571 
1 1 1   19   13   18 o   55.102   3.8566   36.030   3.7360   27.781   6.5868   39.943   4.5363   48.589   6.7780   61.615   3.6812 -13.02593 7.713147 
1 1 1   19   14    1 o   25.267   6.2805   7.6603   4.3434  -0.3461   8.4384   10.546   5.0660   20.965   9.4679   29.570   8.2547 -8.605125 12.56106 
1 1 1   19   14    3 o   34.076   5.5901   13.773   3.7415   15.626   5.4887   12.165   5.1139   36.343   7.7771   31.809   8.0321 4.534288 11.18020 
1 1 1   19   14    5 o  116.374   2.2763  138.865   5.2422  138.889   8.0092  138.846   6.9338  116.172   3.4471  116.576   2.9739 -0.4045181 4.552692 
1 1 1   19   14    7 o   38.592   7.0411   15.552   4.7787   25.387   10.178   12.771   5.4123   44.187   11.433   32.997   8.2216 11.18989 14.08212 
1 1 1   19   14    9 o   72.620   3.8679   54.671   5.4323   62.525   9.1229   50.356   6.7618   76.091   5.9947   69.148   4.8894 6.942802 7.735807 
1 1 1   19   14   11 o   46.777   4.8805   22.612   4.1747   32.556   8.1306   19.053   4.8650   52.158   7.7942   41.397   5.8760 10.76142 9.760988 
1 1 1   19   14   13 f   33.689   5.3069   14.200   3.2718   12.360   6.1038   14.942   3.8757   30.377   9.2317   37.001   5.2372 -6.624086 10.61378 
1 1 1   19   14   15 o   28.507   5.0605   11.631   3.1450   6.7941   5.1863   14.443   3.9552   21.908   8.4084   35.106   5.6332 -13.19770 10.12104 
1 1 1   19   15    0 o   26.954   10.169   10.450   5.1122   10.450   5.1122   10.450   5.1122   26.954   10.169   26.954   10.169 0.000000 0.000000 
1 1 1   19   15    2 o   45.807   4.6950   22.709   4.2699   22.432   5.6990   23.063   6.4472   45.699   6.2353   45.915   7.0208 -0.2157097 9.389935 
1 1 1   19   15    4 o   37.089   5.6359   15.908   4.0576   15.609   5.6182   16.233   5.8663   36.778   7.8670   37.400   8.0723 -0.6222076 11.27175 
1 1 1   19   15    6 o   23.026   6.5672   4.7594   4.7350   2.6979   6.6861   6.8334   6.7066   21.185   9.0104   24.866   9.5565 -3.680607 13.13446 
1 1 1   19   15    8 o   24.142   6.4910   7.0098   4.2204   6.6175   7.4169   7.1977   5.1323   24.118   9.7990   24.166   8.5155 -0.4734993E-01 12.98208 
1 1 1   19   15   10 o   56.450   3.5764   36.179   3.7284   28.552   6.1532   40.604   4.6868   50.556   6.0855   62.344   3.7588 -11.78791 7.152780 
1 1 1   19   15   12 o   33.811   5.1884   15.881   3.4243   9.5806   5.7556   19.333   4.2604   25.954   9.0300   41.668   5.1124 -15.71358 10.37676 
1 1 1   19   15   14 o   40.154   4.6620   19.773   3.4276   18.298   5.6980   20.610   4.2908   37.353   7.8734   42.955   4.9945 -5.601662 9.323911 
1 1 1   19   16    1 o   39.340   5.2593   19.089   3.9542   12.387   5.7312   25.178   5.4625   30.916   8.8286   47.764   5.7182 -16.84818 10.51869 
1 1 1   19   16    3 o   69.136   3.1280   50.812   4.3089   50.968   6.3728   50.680   5.8482   69.053   4.6144   69.220   4.2244 -0.1665497 6.256059 
1 1 1   19   16    5 o   20.001   6.0494   2.0586   4.3110   5.1864   6.6199  -0.2446   5.6807   22.580   9.2296   17.421   7.8228 5.159149 12.09880 
1 1 1   19   16    7 o   43.913   4.8795   22.935   4.0107   17.004   5.8433   28.218   5.5150   37.048   8.1087   50.779   5.4304 -13.73098 9.759097 
1 1 1   19   16    9 o   24.221   6.0044   6.8684   4.0454   1.4041   5.6093   12.791   5.8399   18.053   7.9634   30.388   8.9886 -12.33485 12.00881 
1 1 1   19   16   11 o   13.725   4.5890  -2.3553   3.2279  -3.4372   5.3346  -1.7304   4.0543   14.152   6.7608   13.297   6.2069 0.8544130 9.177910 
1 1 1   19   17    0 o   68.035   5.9817   50.052   8.0196   50.052   8.0196   50.052   8.0196   68.035   5.9817   68.035   5.9817 0.000000 0.000000 
1 1 1   19   17    2 o   37.450   5.6732   18.412   4.3264   25.576   5.9175   10.186   6.3412   47.499   6.2291   27.402   9.4836 20.09694 11.34641 
1 1 1   19   17    4 o   31.027   6.5077   13.001   4.4347   17.755   6.7035   9.3017   5.9137   35.989   9.2610   26.065   9.1451 9.924250 13.01539 
1 1 1   19   17    6 o   19.130   5.5827   3.4824   3.5054   6.1238   5.2540   1.3631   4.7060   21.592   8.4251   16.668   7.3269 4.924126 11.16532 
1 1 1   19   17    8 o   23.451   5.8470   7.6644   3.3914   9.3111   5.2124   6.4556   4.4660   25.125   8.6071   21.777   7.9162 3.347839 11.69396 
1 1 1   19   17   10 o   29.939   6.2244   12.763   3.9365   10.340   7.7244   13.614   4.5751   26.530   10.243   33.348   7.0744 -6.818027 12.44887 
1 1 1   19   18    1 o   29.349   5.9713   12.356   3.6918   12.472   5.3239   12.248   5.1239   29.358   8.5501   29.341   8.3379 0.1713943E-01 11.94256 
1 1 1   19   18    3 o   21.621   6.2335   5.9461   4.0667   6.7204   7.2501   5.5907   4.9123   22.331   9.4349   20.910   8.1490 1.421085 12.46696 
1 1 1   19   18    5 o   18.222   5.4984   1.5976   3.5390   5.5320   5.6698  -0.9136   4.5297   21.521   8.6388   14.923   6.8046 6.597712 10.99686 
1 1 1   20    0    0 o   14.132   9.1658   0.3018   5.9670   0.3018   5.9670   0.3018   5.9670   14.132   9.1658   14.132   9.1658 0.000000 0.000000 
1 1 1   20    0    2 o  128.543   2.8817  166.374   7.4002  166.374   7.4002  166.374   7.4002  128.543   2.8817  128.543   2.8817 0.000000 0.000000 
1 1 1   20    0    4 o   44.000   5.0024   20.424   4.3045   20.424   4.3045   20.424   4.3045   44.000   5.0024   44.000   5.0024 0.000000 0.000000 
1 1 1   20    0    6 o   76.855   3.2600   59.875   4.9915   59.875   4.9915   59.875   4.9915   76.855   3.2600   76.855   3.2600 0.000000 0.000000 
1 1 1   20    0    8 o   66.426   4.5017   45.505   5.9248   45.505   5.9248   45.505   5.9248   66.426   4.5017   66.426   4.5017 0.000000 0.000000 
1 1 1   20    0   10 o   78.002   4.2332   62.322   6.5630   62.322   6.5630   62.322   6.5630   78.002   4.2332   78.002   4.2332 0.000000 0.000000 
1 1 1   20    0   12 o   25.132   9.4350   8.9028   4.4123   8.9028   4.4123   8.9028   4.4123   25.132   9.4350   25.132   9.4350 0.000000 0.000000 
1 1 1   20    0   14 o   42.109   5.6630   19.281   4.6346   19.281   4.6346   19.281   4.6346   42.109   5.6630   42.109   5.6630 0.000000 0.000000 
1 1 1   20    0   16 o   11.029   7.5323  -1.8894   4.9159  -1.8894   4.9159  -1.8894   4.9159   11.029   7.5323   11.029   7.5323 0.000000 0.000000 
1 1 1   20    0   18 o   16.390   9.1098   4.4818   4.3494   4.4818   4.3494   4.4818   4.3494   16.390   9.1098   16.390   9.1098 0.000000 0.000000 
1 1 1   20    0   20 f   12.590   8.5076  -0.4671   6.0449  -0.4671   6.0449  -0.4671   6.0449   12.590   8.5076   12.590   8.5076 0.000000 0.000000 
1 1 1   20    1    1 o   46.936   3.6038   22.939   3.3364   21.600   5.0643   23.965   4.4349   45.573   5.5562   48.299   4.5911 -2.725796 7.207632 
1 1 1   20    1    3 o   24.202   5.1203   6.0657   3.0845   10.339   4.1693   0.8992   4.5846   30.618   6.9639   17.787   7.5081 12.83106 10.24052 
1 1 1   20    1    5 o   45.087   3.4343   21.033   3.0957   21.371   4.4517   20.716   4.3079   45.424   4.9001   44.750   4.8133 0.6744995 6.868694 
1 1 1   20    1    7 o   43.333   5.0767   21.711   3.7685   23.215   4.4956   18.155   6.9109   47.286   4.7537   39.381   8.9718 7.905533 10.15331 
1 1 1   20    1    9 o   34.414   4.9382   13.665   3.2820   9.8798   4.9883   16.555   4.3581   29.204   8.2038   39.624   5.4993 -10.42006 9.876440 
1 1 1   20    1   11 o   87.923   2.5154   80.286   4.2243   73.880   6.9445   84.048   5.3221   84.802   4.0946   91.045   2.9228 -6.243919 5.030710 
1 1 1   20    1   13 o   26.448   5.2156   7.8839   3.1542   3.3102   4.5805   12.008   4.3499   20.107   7.8623   32.790   6.8553 -12.68318 10.43120 
1 1 1   20    1   15 o   36.584   5.4374   14.740   3.7146   19.847   6.3945   12.139   4.5636   40.883   8.1087   32.285   7.2463 8.598419 10.87473 
1 1 1   20    1   17 o   67.939   3.0061   48.276   3.9538   47.642   6.4163   48.664   5.0201   67.211   4.7732   68.668   3.6554 -1.457092 6.012117 
1 1 1   20    1   19 o   17.666   5.0282   1.2923   3.1240  -3.6839   4.6495   5.3875   4.2179   13.700   6.4569   21.632   7.7098 -7.932117 10.05647 
1 1 1   20    1   21 o   19.688   5.4497   4.2092   3.1474   7.2812   4.9290   2.0942   4.0897   22.799   8.3136   16.577   7.0485 6.222399 10.89943 
1 1 1   20    2    0 o   73.351   3.6952   54.694   5.3917   54.694   5.3917   54.694   5.3917   73.351   3.6952   73.351   3.6952 0.000000 0.000000 
1 1 1   20    2    2 o   55.928   2.9300   32.342   3.2092   24.773   4.5083   40.118   4.5694   49.077   4.5931   62.779   3.6393 -13.70146 5.860098 
1 1 1   20    2    4 o   22.158   5.5733   4.8830   3.1260   5.6353   4.2642   4.0090   4.5961   23.126   7.7850   21.189   7.9773 1.937222 11.14650 
1 1 1   20    2    6 f   61.940   3.6975   41.214   4.0921   42.839   4.8743   37.336   7.5316   64.705   3.7666   59.175   6.3638 5.530033 7.394964 
1 1 1   20    2    8 o   34.235   4.6626   13.291   3.0743   8.6441   4.4310   17.604   4.2689   27.497   7.7344   40.973   5.2094 -13.47621 9.325182 
1 1 1   20    2   10 o   25.926   5.2359   7.6428   2.9715   4.9819   4.3794   9.9130   4.0452   22.097   7.8580   29.755   6.9218 -7.657988 10.47181 
1 1 1   20    2   12 f   77.109   2.3789   60.859   3.6473   56.243   5.3129   64.974   5.0160   74.238   3.5783   79.979   3.1358 -5.740990 4.757895 
1 1 1   20    2   14 o   57.106   4.1217   36.934   4.0247   31.481   7.7076   38.979   4.7192   52.854   7.2915   61.359   3.8456 -8.505608 8.243426 
1 1 1   20    2   16 o   18.650   5.5740   1.4151   3.5609   0.2879   5.6166   2.1726   4.6046   18.490   8.0666   18.811   7.6947 -0.3218365 11.14802 
1 1 1   20    2   18 f   51.595   3.3229   28.338   3.3975   29.831   5.2147   27.236   4.4786   52.574   4.9594   50.616   4.4240 1.957741 6.645855 
1 1 1   20    2   20 f   30.922   5.3644   12.439   3.2983   11.184   4.5506   13.828   4.7875   29.097   7.6991   32.747   7.4720 -3.650389 10.72877 
1 1 1   20    3    1 o   74.139   2.5152   55.657   3.7031   53.669   4.9160   58.266   5.6305   72.678   3.3820   75.600   3.7239 -2.921715 5.030446 
1 1 1   20    3    3 o   47.613   3.3558   23.640   3.1593   20.091   4.5342   26.988   4.4045   43.969   5.1561   51.257   4.2965 -7.287537 6.711622 
1 1 1   20    3    5 o   57.539   4.6599   33.775   4.2096   32.762   4.6621   38.244   9.7952   56.464   4.1284   58.615   8.3556 -2.150669 9.319817 
1 1 1   20    3    7 o   62.703   2.6889   40.238   3.3677   42.039   4.9177   38.648   4.6213   64.005   3.8416   61.401   3.7632 2.603725 5.377742 
1 1 1   20    3    9 o   79.875   2.4604   64.881   3.8587   66.635   6.0965   63.709   4.9841   80.621   3.7810   79.129   3.1493 1.491776 4.920750 
1 1 1   20    3   11 o   15.878   4.9847  -0.8520   3.1384  -2.4851   5.1371   0.1205   3.9642   15.888   7.2452   15.869   6.8481 0.1925945E-01 9.969419 
1 1 1   20    3   13 o   64.495   2.6921   42.723   3.4565   43.857   5.1687   41.806   4.6490   65.189   3.9644   63.801   3.6434 1.388134 5.384281 
1 1 1   20    3   15 o   23.312   5.4260   5.9542   3.1620   2.5487   4.6915   8.7890   4.2803   19.146   7.7885   27.479   7.5567 -8.332624 10.85192 
1 1 1   20    3   17 o   19.512   5.4328   3.2878   3.2131   1.2469   4.6140   5.2094   4.4772   17.362   7.4377   21.661   7.9210 -4.299398 10.86556 
1 1 1   20    3   19 o   44.708   4.1057   22.513   3.5925   17.845   5.1101   27.076   5.0515   39.518   6.4656   49.898   5.0618 -10.38065 8.211312 
1 1 1   20    3   21 o   34.590   5.8364   17.852   4.0036   11.755   7.5900   20.202   4.7125   27.120   10.241   42.060   5.6021 -14.93990 11.67280 
1 1 1   20    4    0 f   16.795   9.0023   4.3847   4.0998   4.3847   4.0998   4.3847   4.0998   16.795   9.0023   16.795   9.0023 0.000000 0.000000 
1 1 1   20    4    2 o  104.434   2.0004  110.201   4.1739  117.058   6.0491  103.969   5.7666  107.537   2.8126  101.332   2.8454 6.204430 4.000846 
1 1 1   20    4    4 o   59.949   6.1034   46.520   4.6512   49.375   5.0848   31.890   11.511   69.504   3.6580   50.395   11.646 19.10849 12.20687 
1 1 1   20    4    6 o   90.400   2.1197   83.082   3.8273   81.753   5.5303   84.304   5.3021   89.664   3.0839   91.136   2.9089 -1.471901 4.239328 
1 1 1   20    4    8 o   55.506   2.9516   31.647   3.2674   35.150   4.7669   28.543   4.4873   58.430   4.0792   52.582   4.2670 5.848225 5.903119 
1 1 1   20    4   10 o  117.155   2.3249  139.266   5.0004  140.546   9.1039  138.713   5.9837  117.143   3.8858  117.166   2.5535 -0.2291107E-01 4.649750 
1 1 1   20    4   12 o   23.020   5.3703   5.7873   3.0302   2.8651   4.7255   7.8282   3.9491   19.755   7.9046   26.285   7.2716 -6.529949 10.74052 
1 1 1   20    4   14 o   15.796   4.9584  -0.4298   3.1215  -2.2723   5.1169   0.6623   3.9395   15.591   7.1571   16.002   6.8643 -0.4104900 9.916780 
1 1 1   20    4   16 o   87.030   2.2620   77.122   3.9150   80.605   5.9076   74.394   5.2279   88.693   3.3303   85.366   3.0620 3.326996 4.524066 
1 1 1   20    4   18 o   31.396   5.1954   12.137   3.2055   10.133   4.9125   13.622   4.2301   28.400   8.1945   34.393   6.3889 -5.992712 10.39077 
1 1 1   20    4   20 o   17.250   5.2616   2.3317   3.3363   1.3267   4.8617   3.2263   4.5867   16.527   7.3360   17.973   7.5446 -1.445976 10.52325 
1 1 1   20    5    1 o   35.450   4.4707   13.634   3.0848   12.192   4.3868   15.045   4.3387   33.134   6.8522   37.766   5.7442 -4.631180 8.941356 
1 1 1   20    5    3 o   17.347   5.4184  -0.1868   3.4828   0.7856   4.0985  -2.7136   6.6066   16.707   7.0779   17.987   8.2060 -1.279699 10.83678 
1 1 1   20    5    5 o   51.554   3.5456   27.361   3.5932   25.643   4.6154   30.004   5.7251   49.688   4.6444   53.420   5.3586 -3.731419 7.091197 
1 1 1   20    5    7 o   30.426   4.5192   9.6348   3.3039  -0.2103   4.5423   20.694   4.8142   16.505   7.2271   44.347   5.4279 -27.84205 9.038418 
1 1 1   20    5    9 o   49.977   3.4505   25.965   3.3630   25.798   5.3681   26.072   4.3146   49.634   5.4077   50.321   4.2871 -0.6862335 6.900921 
1 1 1   20    5   11 o   77.609   2.3643   60.890   3.6299   64.771   5.6280   58.126   4.7498   79.622   3.5342   75.596   3.1416 4.026718 4.728647 
1 1 1   20    5   13 o   73.017   2.6319   56.008   3.6825   52.028   6.0178   58.391   4.6561   70.523   4.2665   75.511   3.0831 -4.987450 5.263890 
1 1 1   20    5   15 o  134.007   1.8906  182.668   5.0187  177.359   7.5769  186.818   6.6990  132.129   2.8672  135.885   2.4650 -3.755524 3.781135 
1 1 1   20    5   17 o   49.600   3.5168   26.705   3.4576   24.949   5.1181   28.179   4.6896   47.801   5.3535   51.398   4.5620 -3.596405 7.033626 
1 1 1   20    5   19 f   19.922   5.6970   4.4707   3.5176   4.0863   4.8717   4.8894   5.0843   19.452   7.9288   20.392   8.1827 -0.9398804 11.39396 
1 1 1   20    6    0 o   30.105   8.6643   11.500   4.5192   11.500   4.5192   11.500   4.5192   30.105   8.6643   30.105   8.6643 0.000000 0.000000 
1 1 1   20    6    2 o   67.959   3.6699   47.297   4.9880   47.297   4.9880  ?   ?    67.959   3.6699  ?   ?       ?      ? 
1 1 1   20    6    4 f   98.688   2.0255   98.899   3.9944   96.764   5.7297  100.918   5.5714   97.615   2.9349   99.760   2.7924 -2.145088 4.051046 
1 1 1   20    6    6 o   60.507   2.9030   37.701   3.5114   36.607   4.9820   38.781   4.9500   59.603   4.1793   61.411   4.0302 -1.808361 5.805936 
1 1 1   20    6    8 o   23.444   5.8382   5.7248   3.4175   4.6747   5.2204   6.5123   4.5208   22.468   8.4903   24.419   8.0158 -1.950994 11.67644 
1 1 1   20    6   10 o   57.921   3.3461   35.005   3.8199   33.792   5.8586   35.902   5.0380   56.844   5.1533   58.998   4.2696 -2.154469 6.692214 
1 1 1   20    6   12 o   19.377   5.2911   3.2854   3.0792  -0.4005   5.2741   5.1914   3.7927   17.140   7.6208   21.615   7.3420 -4.474953 10.58218 
1 1 1   20    6   14 o  171.697   1.8260  298.253   6.2245  300.929   9.4038  296.166   8.3039  172.255   2.7296  171.138   2.4261 1.117142 3.651933 
1 1 1   20    6   16 o   42.720   3.7328   19.931   3.1599   19.546   4.7619   20.234   4.2239   42.089   5.6570   43.350   4.8719 -1.261642 7.465670 
1 1 1   20    6   18 o   22.771   5.5875   6.4659   3.2275   4.2266   4.8531   8.2418   4.3218   20.121   8.0253   25.422   7.7766 -5.300831 11.17501 
1 1 1   20    6   20 o   21.502   5.2008   5.4941   2.8155   3.1375   3.9022   8.0531   4.0664   17.968   7.1858   25.037   7.5204 -7.068745 10.40154 
1 1 1   20    7    1 o  117.121   2.2571  140.451   5.2505  123.245   7.4905  157.072   7.3619  109.883   3.4084  124.360   2.9599 -14.47709 4.514250 
1 1 1   20    7    3 o  127.704   1.8612  164.883   4.7498  169.532   6.8862  160.664   6.5602  129.402   2.6608  126.006   2.6031 3.396492 3.722378 
1 1 1   20    7    5 o   33.356   4.7227   11.927   3.0968   18.228   4.6894   7.0551   4.1239   41.601   5.6361   25.111   7.5795 16.48985 9.445371 
1 1 1   20    7    7 f  135.532   1.9709  186.512   5.2213  183.165   8.2710  188.731   6.7323  134.337   3.0785  136.727   2.4620 -2.389618 3.941857 
1 1 1   20    7    9 o   42.992   4.0392   20.561   3.2091   15.949   4.9673   23.865   4.2043   37.947   6.7905   48.036   4.3762 -10.08915 8.078498 
1 1 1   20    7   11 o   44.426   3.9753   21.251   3.3393   21.400   5.7147   21.173   4.1150   44.001   6.4937   44.850   4.5875 -0.8490295 7.950686 
1 1 1   20    7   13 o  152.306   1.9546  235.229   5.9515  240.274   8.5687  230.527   8.2726  153.866   2.7845  150.745   2.7439 3.121170 3.909246 
1 1 1   20    7   15 o   38.518   5.6408   16.529   4.0445   12.452   4.9147   25.082   7.1188   31.833   7.7757   45.204   8.1739 -13.37119 11.28157 
1 1 1   20    7   17 o   55.716   4.1923   34.895   4.5621   35.385   5.9073   34.172   7.1811   56.904   5.1906   54.528   6.5848 2.376350 8.384632 
1 1 1   20    7   19 o   15.542   4.8868   0.5054   2.9833   0.0689   3.8222   1.1857   4.7723   14.468   6.4588   16.616   7.3352 -2.147189 9.773502 
1 1 1   20    8    0 o  112.438   2.6962  127.401   6.0553  127.401   6.0553  127.401   6.0553  112.438   2.6962  112.438   2.6962 0.000000 0.000000 
1 1 1   20    8    2 o   69.120   2.8091   48.501   3.8456   39.920   5.1832   59.010   5.7356   62.304   4.1595   75.935   3.7766 -13.63062 5.618249 
1 1 1   20    8    4 o  137.675   2.0299  188.537   5.4267  206.367   8.9678  178.236   6.8164  142.538   3.1458  132.812   2.5662 9.726578 4.059709 
1 1 1   20    8    6 o   49.720   3.6477   26.048   3.5420   24.360   5.5294   27.223   4.6127   48.092   5.7488   51.347   4.4917 -3.255070 7.295437 
1 1 1   20    8    8 o   58.155   3.0181   35.744   3.4203   30.867   5.2245   39.402   4.5246   54.343   4.8070   61.968   3.6508 -7.625237 6.036205 
1 1 1   20    8   10 o   37.565   5.1206   17.066   3.3480   14.118   6.2232   18.267   3.9717   33.580   9.0575   41.550   4.7794 -7.970112 10.24117 
1 1 1   20    8   12 o   90.752   2.2897   83.754   4.1454   87.440   6.1281   80.644   5.6287   92.547   3.3108   88.957   3.1637 3.590408 4.579357 
1 1 1   20    8   14 o   19.506   5.6023   3.2816   3.4107   3.4633   4.6350   3.0670   5.0370   19.530   7.8227   19.483   8.0217 0.4691696E-01 11.20452 
1 1 1   20    8   16 o   61.697   2.8799   40.663   3.4999   35.911   5.1982   44.604   4.7336   58.019   4.4797   65.375   3.6204 -7.355793 5.759761 
1 1 1   20    8   18 o   15.984   4.6302   0.2641   2.7881  -4.9479   3.9299   5.5462   3.9563   11.298   5.4908   20.670   7.4569 -9.372158 9.260362 
1 1 1   20    9    1 o  110.955   2.1701  125.061   4.7499  125.601   6.2349  124.313   7.3326  111.379   2.7990  110.532   3.3170 0.8474884 4.340120 
1 1 1   20    9    3 o   35.283   5.1354   13.902   3.4994   14.438   5.0596   13.410   4.8451   35.939   7.2931   34.627   7.2317 1.312313 10.27071 
1 1 1   20    9    5 o  146.043   1.8299  215.648   5.3218  218.515   7.9248  213.293   7.1823  146.849   2.6983  145.237   2.4726 1.612366 3.659848 
1 1 1   20    9    7 o   74.326   2.8150   58.835   3.9246   52.124   6.6034   62.501   4.8800   70.457   4.6861   78.195   3.1204 -7.738342 5.629972 
1 1 1   20    9    9 o   72.353   2.7917   55.063   3.8115   52.010   6.4619   56.692   4.7200   70.323   4.5944   74.383   3.1727 -4.059479 5.583455 
1 1 1   20    9   11 o   65.628   2.6514   43.748   3.4072   46.601   5.4698   41.939   4.3554   67.203   4.0696   64.052   3.3999 3.151329 5.302887 
1 1 1   20    9   13 o   67.083   2.9181   47.361   3.9113   45.307   5.3894   49.647   5.6852   65.564   4.1101   68.603   4.1436 -3.039619 5.836251 
1 1 1   20    9   15 o   42.511   3.7467   19.765   3.1392   19.721   4.8471   19.797   4.1199   42.147   5.7503   42.875   4.8046 -0.7285881 7.493328 
1 1 1   20    9   17 o   15.095   4.8756  -0.6865   3.1367   1.8530   5.2454  -2.1001   3.9135   17.353   7.6716   12.837   6.0194 4.515419 9.751243 
1 1 1   20   10    0 o   45.003   5.0701   21.512   4.4636   21.512   4.4636   21.512   4.4636   45.003   5.0701   45.003   5.0701 0.000000 0.000000 
1 1 1   20   10    2 o  111.909   1.9402  126.850   4.3356  133.147   6.3560  121.370   5.9291  114.479   2.7761  109.338   2.7113 5.140762 3.880449 
1 1 1   20   10    4 o   20.371   5.4190   3.8818   3.1706   0.7552   5.0655   5.8959   4.0655   17.863   7.7253   22.879   7.6015 -5.016008 10.83807 
1 1 1   20   10    6 o   55.721   3.3359   32.368   3.6926   37.238   5.6157   28.658   4.9013   59.356   4.7305   52.086   4.7050 7.269779 6.671892 
1 1 1   20   10    8 o   35.594   4.6890   14.777   3.1289   10.651   4.8585   17.701   4.0901   30.159   7.9437   41.029   4.9843 -10.86985 9.377976 
1 1 1   20   10   10 o   32.031   5.0478   12.640   3.0784   8.4444   5.3931   14.668   3.7492   26.772   8.7551   37.291   5.0269 -10.51991 10.09557 
1 1 1   20   10   12 o   33.170   5.2954   13.358   3.4392   11.613   4.8214   15.165   4.9073   30.612   7.8404   35.728   7.1200 -5.115587 10.59083 
1 1 1   20   10   14 o   30.629   5.3332   11.339   3.1541   12.579   5.2449   10.637   3.9477   31.374   8.2490   29.885   6.7620 1.489326 10.66633 
1 1 1   20   10   16 o   14.999   4.8912  -0.6220   3.2772  -1.6882   5.7339  -0.1048   3.9938   15.567   7.2968   14.431   6.5155 1.135833 9.782372 
1 1 1   20   11    1 o   33.401   4.8851   12.206   3.2168   8.0287   4.1918   18.190   5.0171   26.063   7.5856   40.739   6.1576 -14.67564 9.770213 
1 1 1   20   11    3 o   22.086   5.4348   5.3198   3.0412   3.2733   4.5088   7.0279   4.1193   19.613   7.7628   24.559   7.6084 -4.946587 10.86960 
1 1 1   20   11    5 o   24.860   5.9306   6.9924   3.3500   6.2010   6.2603   7.3099   3.9655   24.455   9.2809   25.266   7.3858 -0.8110771 11.86112 
1 1 1   20   11    7 o   26.071   5.3882   7.5095   3.0248   10.159   4.5929   5.4803   4.0197   29.673   7.6812   22.468   7.5586 7.204504 10.77648 
1 1 1   20   11    9 o   42.813   3.6557   19.184   3.0584   22.303   5.0036   17.323   3.8644   45.301   5.5225   40.325   4.7915 4.976311 7.311449 
1 1 1   20   11   11 o   24.377   5.4220   6.8675   2.9219   9.3529   4.6768   5.2764   3.7422   27.393   8.0253   21.362   7.2929 6.031147 10.84402 
1 1 1   20   11   13 o   35.432   4.3444   14.844   2.8909   12.758   4.5210   16.288   3.7601   32.221   7.1989   38.643   4.8652 -6.422134 8.688744 
1 1 1   20   11   15 o   44.240   4.0016   23.154   3.3457   20.523   5.4496   24.747   4.2385   41.029   6.6410   47.450   4.4662 -6.420822 8.003145 
1 1 1   20   12    0 o   7.7033   5.5777  -6.4346   4.1157  -6.4346   4.1157  -6.4346   4.1157   7.7033   5.5777   7.7033   5.5777 0.000000 0.000000 
1 1 1   20   12    2 o   26.069   5.4869   7.8914   3.2304   4.7985   4.9082   10.255   4.2908   22.124   8.2606   30.015   7.2242 -7.891680 10.97387 
1 1 1   20   12    4 o   44.389   3.5627   20.714   3.1400   21.030   4.7437   20.467   4.1892   44.561   5.3228   44.218   4.7369 0.3429718 7.125328 
1 1 1   20   12    6 o   35.491   4.7955   14.486   3.2781   15.497   4.6991   13.528   4.5751   36.825   6.6213   34.157   6.9387 2.668163 9.591024 
1 1 1   20   12    8 o   21.268   5.5484   4.9709   3.1171   6.1518   4.6881   4.0352   4.1732   22.762   8.1267   19.774   7.5561 2.988211 11.09673 
1 1 1   20   12   10 o   43.836   6.3629   21.710   5.5785   21.710   5.5785  ?   ?    43.836   6.3629  ?   ?       ?      ? 
1 1 1   20   12   12 o   35.241   4.3985   14.918   2.9826   11.977   4.2326   17.817   4.2035   30.807   7.0232   39.676   5.2974 -8.868689 8.796982 
1 1 1   20   12   14 o   46.203   3.9963   25.052   3.5112   20.851   5.5264   27.896   4.5468   41.800   6.6105   50.605   4.4925 -8.805302 7.992583 
1 1 1   20   13    1 o   20.124   5.8823   2.7459   4.2376   6.1431   4.9793  -6.1773   8.0699   22.938   8.3567   17.310   8.2807 5.627775 11.76453 
1 1 1   20   13    3 o   30.250   6.1713   11.741   3.9390   10.410   5.3474   13.320   5.8243   28.439   8.6404   32.060   8.8140 -3.621735 12.34269 
1 1 1   20   13    5 o   68.653   3.0663   49.818   4.1462   50.881   6.4658   49.075   5.4035   68.943   4.6893   68.363   3.9520 0.5794525 6.132515 
1 1 1   20   13    7 o   26.632   5.9628   8.8067   3.4547   9.4959   5.8710   8.4417   4.2728   27.034   9.1348   26.230   7.6664 0.8046799 11.92552 
1 1 1   20   13    9 o   22.128   5.7721   4.8160   3.6335   10.311   5.5590   0.7173   4.8010   27.535   8.8835   16.720   7.3724 10.81520 11.54427 
1 1 1   20   13   11 o   36.092   6.0070   18.540   4.2344   18.802   5.5707   18.181   6.5165   37.524   7.6876   34.660   9.2324 2.863941 12.01400 
1 1 1   20   13   13 o   52.165   3.5545   30.047   3.6045   28.845   5.7175   30.839   4.6435   50.696   5.6390   53.634   4.3289 -2.937836 7.109008 
1 1 1   20   14    0 o   14.976   9.1567   3.0911   5.1055   3.0911   5.1055   3.0911   5.1055   14.976   9.1567   14.976   9.1567 0.000000 0.000000 
1 1 1   20   14    2 o   32.987   5.5850   13.463   3.6475   12.115   5.1565   14.814   5.1602   31.046   8.1867   34.928   7.5990 -3.881592 11.16991 
1 1 1   20   14    4 o   33.279   5.5928   13.531   3.6597   16.519   5.5984   11.302   4.8360   36.544   7.8844   30.015   7.9344 6.528412 11.18562 
1 1 1   20   14    6 o   28.420   6.2413   11.115   3.9219   11.676   5.5221   10.543   5.5711   29.212   8.7614   27.629   8.8912 1.583054 12.48262 
1 1 1   20   14    8 o   12.719   4.3834  -5.8772   3.6035  -6.2087   5.2879  -5.5898   4.9238   12.847   6.2701   12.590   6.1273 0.2564354 8.766852 
1 1 1   20   14   10 o   34.925   5.7019   16.163   3.9305   13.478   5.5446   18.874   5.5726   31.236   8.6052   38.613   7.4830 -7.376854 11.40372 
1 1 1   20   15    1 o   16.249   5.3118  -0.6014   3.9687  -0.3303   5.0056  -1.0604   6.5123   15.670   7.1476   16.828   7.8595 -1.157880 10.62353 
1 1 1   20   15    3 o   14.261   4.8276  -5.1115   3.8869  -9.1578   5.1270   0.3570   5.9603   11.576   5.7504   16.945   7.7560 -5.369468 9.655231 
1 1 1   20   15    5 o   42.762   4.6498   23.010   3.6653   15.754   5.2524   29.898   5.1174   34.111   7.8559   51.412   4.9769 -17.30114 9.299694 
1 1 1   20   15    7 o   14.974   4.8295  -3.0908   3.3402   3.0582   5.1495  -7.5570   4.3887   18.804   7.9484   11.143   5.4880 7.660872 9.658926 
1 1 1   20   16    0 o   11.607   7.9756  -1.6680   5.6987  -1.6680   5.6987  -1.6680   5.6987   11.607   7.9756   11.607   7.9756 0.000000 0.000000 
1 1 1   20   16    2 o   20.631   5.7225   3.2947   3.8243   9.0821   5.6262  -1.6759   5.2141   25.770   8.9316   15.491   7.1564 10.27882 11.44498 
1 1 1   21    0    1 o   58.288   4.6954   35.253   5.4043   35.253   5.4043   35.253   5.4043   58.288   4.6954   58.288   4.6954 0.000000 0.000000 
1 1 1   21    0    3 o   10.104   6.8833  -1.5771   4.0689  -1.5771   4.0689  -1.5771   4.0689   10.104   6.8833   10.104   6.8833 0.000000 0.000000 
1 1 1   21    0    5 o   34.015   11.371   16.108   6.8778   16.108   6.8778   16.108   6.8778   34.015   11.371   34.015   11.371 0.000000 0.000000 
1 1 1   21    0    7 o   20.855   9.3421   6.8298   4.1245   6.8298   4.1245   6.8298   4.1245   20.855   9.3421   20.855   9.3421 0.000000 0.000000 
1 1 1   21    0    9 o   16.727   9.0208   4.4706   4.1374   4.4706   4.1374   4.4706   4.1374   16.727   9.0208   16.727   9.0208 0.000000 0.000000 
1 1 1   21    0   11 o   12.224   7.8042   0.9913   4.1081   0.9913   4.1081   0.9913   4.1081   12.224   7.8042   12.224   7.8042 0.000000 0.000000 
1 1 1   21    0   13 o   15.326   9.6556   2.7923   6.0986   2.7923   6.0986   2.7923   6.0986   15.326   9.6556   15.326   9.6556 0.000000 0.000000 
1 1 1   21    0   15 o   26.833   10.383   11.131   5.2695   11.131   5.2695   11.131   5.2695   26.833   10.383   26.833   10.383 0.000000 0.000000 
1 1 1   21    0   17 o   15.030   8.7576   3.8721   4.2734   3.8721   4.2734   3.8721   4.2734   15.030   8.7576   15.030   8.7576 0.000000 0.000000 
1 1 1   21    1    0 o   44.236   5.7107   20.414   5.0618   20.414   5.0618   20.414   5.0618   44.236   5.7107   44.236   5.7107 0.000000 0.000000 
1 1 1   21    1    2 o   46.952   3.6046   23.019   3.3773   22.569   4.6066   23.543   4.9660   46.514   4.9519   47.390   5.2395 -0.8764992 7.209295 
1 1 1   21    1    4 o   30.882   6.0855   11.047   3.6337   10.854   4.2650   11.558   6.9402   30.955   7.0452   30.809   9.9246 0.1453896 12.17098 
1 1 1   21    1    6 o   67.706   3.4426   50.929   4.1695   41.886   7.4157   55.109   5.0419   62.184   5.9627   73.227   3.4426 -11.04279 6.885188 
1 1 1   21    1    8 o   32.562   4.6999   12.066   2.9543   12.193   4.2275   11.945   4.1301   32.706   6.6939   32.418   6.5991 0.2872314 9.399850 
1 1 1   21    1   10 o   19.998   5.2837   3.2255   3.0189   6.0384   4.2928   0.4732   4.2463   23.429   7.8111   16.566   7.1172 6.863132 10.56732 
1 1 1   21    1   12 o   21.189   5.5574   4.3304   3.5095   8.0024   4.6649  -0.4583   5.3272   25.489   8.1293   16.888   7.5798 8.600679 11.11480 
1 1 1   21    1   14 o   42.834   3.9605   20.221   3.3471   16.490   4.6705   24.161   4.7990   38.413   6.0794   47.255   5.0778 -8.842266 7.921013 
1 1 1   21    1   16 o   21.139   5.6369   5.6849   3.2173   7.9645   5.0961   4.1743   4.1485   23.446   8.4627   18.832   7.4486 4.613646 11.27385 
1 1 1   21    2    1 o   26.760   5.4427   8.2464   3.2263   10.902   4.3683   5.0598   4.7856   31.077   7.1692   22.444   8.1910 8.633148 10.88531 
1 1 1   21    2    3 o   73.898   2.7675   56.711   4.0094   59.060   5.2494   53.421   6.2115   75.985   3.4542   71.811   4.3249 4.173798 5.534990 
1 1 1   21    2    5 o   28.854   5.2055   9.6581   3.0256   10.777   4.3067   8.5680   4.2516   30.599   7.1576   27.109   7.5603 3.489721 10.41103 
1 1 1   21    2    7 o   37.980   4.8272   16.547   3.4560   15.290   5.5243   17.356   4.4300   35.825   7.9213   40.134   5.5190 -4.309708 9.654346 
1 1 1   21    2    9 o   37.997   4.6960   14.371   3.3660   6.0227   4.2005   29.350   5.6266   23.305   7.7266   52.689   5.3395 -29.38360 9.392073 
1 1 1   21    2   11 o   45.577   3.4784   21.729   3.1243   27.393   4.6690   17.137   4.2043   51.067   4.5715   40.087   5.2439 10.97912 6.956812 
1 1 1   21    2   13 o   20.484   5.4162   4.5287   2.9920   4.2903   4.3586   4.7412   4.1145   20.256   7.7274   20.712   7.5914 -0.4560223 10.83247 
1 1 1   21    2   15 o   21.466   5.5271   5.5834   3.1435   3.9905   4.5936   6.9863   4.3110   19.556   7.8053   23.377   7.8276 -3.820925 11.05418 
1 1 1   21    2   17 o   29.409   5.6080   11.738   3.4832   8.8330   5.1356   14.212   4.7401   25.255   8.5436   33.562   7.2669 -8.306812 11.21606 
1 1 1   21    3    0 o   83.880   3.1688   71.335   5.2994   71.335   5.2994   71.335   5.2994   83.880   3.1688   83.880   3.1688 0.000000 0.000000 
1 1 1   21    3    2 o   68.053   3.0968   47.251   3.9993   45.496   4.8969   50.768   6.9307   66.557   3.6787   69.548   4.9826 -2.991020 6.193503 
1 1 1   21    3    4 o   81.776   2.2559   68.435   3.6848   64.339   5.1998   72.568   5.2226   79.264   3.2800   84.287   3.0981 -5.023155 4.511855 
1 1 1   21    3    6 o   88.912   2.5990   81.881   4.5779   80.821   6.9358   82.700   6.0939   88.188   3.9324   89.636   3.3993 -1.447739 5.197967 
1 1 1   21    3    8 o   67.568   3.2273   47.723   4.3589   46.694   6.2160   48.718   6.1142   66.794   4.6531   68.342   4.4732 -1.547874 6.454509 
1 1 1   21    3   10 o   79.998   2.3188   65.424   3.7078   65.389   5.3345   65.458   5.1574   79.946   3.3363   80.049   3.2214 -0.1031342 4.637662 
1 1 1   21    3   12 o   17.965   5.1173   2.2073   3.0004  -0.6459   4.3845   4.7203   4.1148   15.279   6.8664   20.650   7.5895 -5.371327 10.23469 
1 1 1   21    3   14 o   27.743   5.4654   9.5821   3.2924   12.897   4.6793   6.3322   4.6334   32.596   7.3526   22.890   8.0884 9.705929 10.93085 
1 1 1   21    3   16 o   15.754   4.9428   0.7961   3.1597   2.1462   4.2558  -0.8621   4.7165   16.693   7.1468   14.816   6.8299 1.877019 9.885589 
1 1 1   21    4    1 o   31.722   4.8604   12.375   3.3273   19.264   4.4679   3.7993   4.9854   42.626   5.2408   20.817   8.1870 21.80901 9.720738 
1 1 1   21    4    3 o   23.032   5.4396   5.9162   2.9942   7.4631   4.2470   4.3876   4.2219   25.278   7.7043   20.786   7.6811 4.491180 10.87912 
1 1 1   21    4    5 o   97.537   2.0761   97.350   4.0442   93.208   5.7842  101.311   5.6566   95.437   3.0304   99.638   2.8386 -4.201294 4.152206 
1 1 1   21    4    7 o   36.903   5.0042   15.354   3.6116   13.721   5.1078   16.986   5.1073   34.370   7.6315   39.437   6.4753 -5.067200 10.00845 
1 1 1   21    4    9 o   45.617   4.1509   22.847   3.6580   17.922   5.4589   26.861   4.9282   40.569   6.7279   50.664   4.8635 -10.09512 8.301721 
1 1 1   21    4   11 o   17.031   5.1361   1.3787   3.0540   0.8153   4.8184   1.7571   3.9484   17.154   7.4779   16.907   7.0427 0.2477665 10.27219 
1 1 1   21    4   13 o   15.219   4.7833  -1.1220   3.1532  -6.2392   5.1112   2.0223   4.0065   13.186   6.3732   17.252   7.1345 -4.065829 9.566530 
1 1 1   21    4   15 o   19.795   5.2669   4.6465   3.0156   1.9107   4.3533   7.1702   4.1812   16.640   7.1786   22.951   7.7089 -6.310751 10.53374 
1 1 1   21    5    0 o   34.220   7.2641   13.759   4.3697   13.759   4.3697   13.759   4.3697   34.220   7.2641   34.220   7.2641 0.000000 0.000000 
1 1 1   21    5    2 o   23.921   5.6691   6.7053   3.2902   4.5191   5.1760   8.1877   4.2621   21.542   8.3711   26.300   7.6471 -4.758341 11.33815 
1 1 1   21    5    4 o   63.037   2.6837   40.937   3.3638   47.563   4.9459   35.234   4.5886   67.841   3.6452   58.232   3.9399 9.609322 5.367496 
1 1 1   21    5    6 o   31.844   5.1087   12.033   3.2974   15.434   4.3972   7.6635   4.9844   37.956   5.7924   25.732   8.4168 12.22470 10.21735 
1 1 1   21    5    8 o   70.706   2.5279   50.929   3.5514   53.920   5.3941   48.641   4.7184   72.454   3.7224   68.957   3.4213 3.496635 5.055824 
1 1 1   21    5   10 o   26.708   5.8762   9.3777   3.7019   5.0164   6.4541   11.516   4.5192   22.467   9.1365   30.949   7.3919 -8.482523 11.75231 
1 1 1   21    5   12 o   37.321   5.0980   17.572   3.5952   11.008   5.5240   22.396   4.7354   29.219   8.7629   45.422   5.2126 -16.20325 10.19607 
1 1 1   21    5   14 o   46.336   3.8873   24.262   3.5471   23.590   4.6165   25.231   5.5423   46.024   5.0153   46.648   5.9406 -0.6241112 7.774593 
1 1 1   21    5   16 o   32.074   4.6883   12.319   2.9637   9.9586   4.0717   14.978   4.3220   28.098   7.2101   36.049   5.9947 -7.950575 9.376678 
1 1 1   21    6    1 o   44.115   3.5433   20.628   3.1202   22.426   4.4916   18.951   4.3377   46.038   4.8782   42.193   5.1403 3.844574 7.086609 
1 1 1   21    6    3 o   27.567   5.8952   9.0692   3.5205   8.7016   5.2733   9.3647   4.7287   27.020   8.6457   28.114   8.0165 -1.093763 11.79036 
1 1 1   21    6    5 o   77.799   2.6065   62.350   4.0307   64.271   5.4616   60.052   5.9732   79.248   3.4459   76.351   3.9117 2.896950 5.212995 
1 1 1   21    6    7 o   52.607   3.1594   28.394   3.2978   33.782   4.9895   24.215   4.3946   57.018   4.3754   48.197   4.5590 8.821709 6.318892 
1 1 1   21    6    9 o   90.867   2.3502   86.289   4.1436   81.146   6.5993   89.636   5.3240   88.211   3.7406   93.523   2.8463 -5.312408 4.700420 
1 1 1   21    6   11 o   65.515   2.9247   43.134   3.6378   52.068   6.4370   38.942   4.4095   69.864   4.6068   61.166   3.6045 8.697712 5.849389 
1 1 1   21    6   13 o   84.744   2.2365   74.804   3.7458   74.779   5.7455   74.822   4.9400   84.467   3.4010   85.021   2.9052 -0.5537949 4.472933 
1 1 1   21    6   15 o   59.286   2.8169   37.799   3.3313   34.822   4.7067   40.787   4.7157   56.775   4.1451   61.797   3.8155 -5.022724 5.633798 
1 1 1   21    7    0 o  147.960   2.5531  220.533   7.5501  220.533   7.5501  220.533   7.5501  147.960   2.5531  147.960   2.5531 0.000000 0.000000 
1 1 1   21    7    2 o   58.149   2.8491   34.890   3.3120   34.193   4.7184   35.568   4.6501   57.544   4.0998   58.753   3.9573 -1.208797 5.698099 
1 1 1   21    7    4 o   59.626   3.0921   36.275   3.6520   32.819   4.7771   41.135   5.6650   56.325   4.2406   62.926   4.5013 -6.600700 6.184258 
1 1 1   21    7    6 o   77.698   2.6697   62.798   3.9794   60.771   6.5664   63.974   5.0027   76.329   4.3014   79.068   3.1635 -2.738907 5.339468 
1 1 1   21    7    8 o   52.743   4.1543   0.0000   0.0000  ?   ?    29.348   4.3822  ?   ?    52.743   4.1543      ?      ? 
1 1 1   21    7   10 f   68.104   2.6434   49.113   3.5386   43.136   5.2899   53.953   4.7604   63.980   4.1340   72.229   3.2954 -8.248753 5.286729 
1 1 1   21    7   12 o   54.400   3.1238   32.300   3.3075   30.155   5.1907   33.766   4.2915   52.338   4.9588   56.461   3.8004 -4.122757 6.247615 
1 1 1   21    7   14 o   61.758   2.7626   40.812   3.4028   43.346   5.0461   38.698   4.6082   63.430   3.9777   60.085   3.8347 3.344711 5.525114 
1 1 1   21    8    1 o  117.001   1.9026  138.983   4.4517  136.186   6.2755  141.816   6.3160  115.803   2.7095  118.198   2.6718 -2.394379 3.805281 
1 1 1   21    8    3 o   95.626   2.0987   93.258   4.0099   99.134   5.7515   87.700   5.5935   98.587   2.9169   92.664   3.0182 5.923492 4.197360 
1 1 1   21    8    5 o   38.379   4.3914   15.881   3.2278   21.234   5.1505   12.419   4.1420   43.922   5.8632   32.835   6.5392 11.08686 8.782835 
1 1 1   21    8    7 o   58.545   2.9838   37.344   3.3550   26.994   4.8773   46.640   4.6223   50.072   4.8703   67.018   3.4486 -16.94522 5.967582 
1 1 1   21    8    9 o   15.021   4.8612  -1.4244   3.0921  -0.8042   5.3572  -1.7342   3.7865   16.613   7.5210   13.429   6.1612 3.184650 9.722432 
1 1 1   21    8   11 o   16.336   4.8794   0.9888   3.0396  -3.9806   4.9166   4.0632   3.8672   13.623   6.5040   19.049   7.2753 -5.425395 9.758735 
1 1 1   21    8   13 o   29.292   4.9703   11.338   2.9095   8.7430   4.4864   13.222   3.8222   25.266   7.9629   33.318   5.9505 -8.051472 9.940646 
1 1 1   21    9    0 o   52.397   4.3556   28.805   4.5034   28.805   4.5034   28.805   4.5034   52.397   4.3556   52.397   4.3556 0.000000 0.000000 
1 1 1   21    9    2 o   43.992   3.6388   20.967   3.1795   24.123   4.5766   18.022   4.4204   47.395   4.8281   40.588   5.4454 6.807564 7.277608 
1 1 1   21    9    4 o   39.044   4.6494   17.531   3.5458   17.390   5.1624   17.656   4.8787   38.428   6.9741   39.661   6.1505 -1.233887 9.298717 
1 1 1   21    9    6 o   41.187   4.0395   18.682   3.2933   15.533   4.5584   22.120   4.7632   37.281   6.1137   45.094   5.2814 -7.813087 8.079031 
1 1 1   21    9    8 o   20.165   5.8106   3.5837   3.3333   4.6397   6.5792   3.2190   3.8662   21.912   9.1070   18.419   7.2190 3.492647 11.62113 
1 1 1   21    9   10 o   44.712   3.5440   22.385   3.1329   22.843   4.8096   22.047   4.1291   44.741   5.3749   44.682   4.6205 0.5894470E-01 7.087952 
1 1 1   21    9   12 o   19.048   5.1749   3.6784   2.8861   6.4762   4.2887   1.3625   3.9019   22.256   7.7899   15.840   6.8144 6.416451 10.34980 
1 1 1   21   10    1 o   31.206   5.2436   11.711   3.1887   12.147   4.9715   11.407   4.1562   31.331   7.9243   31.082   6.8693 0.2492714 10.48722 
1 1 1   21   10    3 o  152.639   1.9740  237.844   5.9780  232.052   7.9265  245.484   9.1034  150.698   2.6299  154.581   2.9445 -3.882462 3.948010 
1 1 1   21   10    5 o   22.256   5.4094   5.7734   2.9116   6.9823   4.3705   4.8088   3.9040   23.867   7.8815   20.645   7.4114 3.222322 10.81885 
1 1 1   21   10    7 f   27.270   6.4131   9.2310   4.1420   15.878   6.8496   5.3989   5.2006   33.135   9.7136   21.405   8.3759 11.73090 12.82615 
1 1 1   21   10    9 o   36.846   4.5377   16.668   3.2742   17.548   4.7408   15.866   4.5273   38.085   6.2239   35.607   6.6051 2.478210 9.075468 
1 1 1   21   10   11 o   18.532   5.1674   3.4779   2.8560   2.3886   4.1727   4.4380   3.9173   17.393   7.2423   19.671   7.3728 -2.278133 10.33483 
1 1 1   21   11    0 o   51.861   4.4776   28.438   4.5781   28.438   4.5781   28.438   4.5781   51.861   4.4776   51.861   4.4776 0.000000 0.000000 
1 1 1   21   11    2 o   33.753   4.8682   13.778   3.2109   15.592   4.3792   11.668   4.7219   37.141   5.8955   30.364   7.7486 6.776468 9.736355 
1 1 1   21   11    4 o   28.147   5.3043   10.079   3.1829   6.5186   4.3429   14.210   4.6782   22.510   7.8428   33.784   7.1439 -11.27418 10.60870 
1 1 1   21   11    6 o   26.068   5.1635   9.1960   2.9824   5.7763   4.2678   12.460   4.1694   20.882   7.7215   31.253   6.8574 -10.37080 10.32693 
1 1 1   21   11    8 o   49.194   3.8084   28.041   3.6488   24.733   5.5615   30.541   4.8348   45.773   6.0751   52.615   4.5946 -6.842178 7.616875 
1 1 1   21   12    1 o   17.867   5.1325   3.4336   2.8702   3.7479   4.0420   3.1139   4.0763   18.217   7.3017   17.516   7.2149 0.7010956 10.26497 
1 1 1   21   12    3 o   18.297   5.3432   3.5596   3.1716   3.6833   4.2423   3.4029   4.7757   18.283   7.4171   18.312   7.6932 -0.2904129E-01 10.68633 
1 1 1   21   12    5 o   22.867   5.8893   6.6474   3.4488   4.7510   4.3847   9.7237   5.5847   19.903   7.7108   25.831   8.9038 -5.927835 11.77856 
1 1 1   21   12    7 o   52.665   3.5520   30.021   3.7027   33.694   5.7601   27.435   4.8336   55.181   5.2193   50.150   4.8192 5.031452 7.103940 
1 1 1   21   13    0 o   11.748   7.9026  -0.4789   5.1101  -0.4789   5.1101  -0.4789   5.1101   11.748   7.9026   11.748   7.9026 0.000000 0.000000 
1 1 1   21   13    2 o   32.297   6.0796   14.366   4.0860   16.494   5.3335   11.343   6.3572   36.363   7.5824   28.232   9.5055 8.130875 12.15930 
1 1 1   22    0    0 o   64.355   5.3090   43.168   6.7430   43.168   6.7430   43.168   6.7430   64.355   5.3090   64.355   5.3090 0.000000 0.000000 
1 1 1   22    0    2 o   9.3257   6.7513  -8.0483   5.8973  -8.0483   5.8973  -8.0483   5.8973   9.3257   6.7513   9.3257   6.7513 0.000000 0.000000 
1 1 1   22    0    4 o   17.486   9.2047   5.1595   4.2266   5.1595   4.2266   5.1595   4.2266   17.486   9.2047   17.486   9.2047 0.000000 0.000000 
1 1 1   22    0    6 f   7.7808   5.6246  -5.5530   4.0164  -5.5530   4.0164  -5.5530   4.0164   7.7808   5.6246   7.7808   5.6246 0.000000 0.000000 
1 1 1   22    0    8 o   44.290   4.9797   21.317   4.3147   21.317   4.3147   21.317   4.3147   44.290   4.9797   44.290   4.9797 0.000000 0.000000 
1 1 1   22    0   10 o   72.636   3.9514   55.413   5.7045   55.413   5.7045   55.413   5.7045   72.636   3.9514   72.636   3.9514 0.000000 0.000000 
1 1 1   22    0   12 o   12.245   7.8514   1.2857   4.1972   1.2857   4.1972   1.2857   4.1972   12.245   7.8514   12.245   7.8514 0.000000 0.000000 
1 1 1   22    1    1 o   19.898   5.9010   2.9792   3.7924   2.7372   4.6533   3.4578   6.5445   18.738   7.7118   21.059   8.9339 -2.320789 11.80197 
1 1 1   22    1    3 o   24.143   5.2017   6.4122   3.6852  -3.8443   5.9365   12.842   4.7005   15.621   7.3428   32.665   7.3699 -17.04472 10.40347 
1 1 1   22    1    5 o   55.094   2.9746   32.041   3.2668   28.767   4.5526   35.516   4.6903   52.077   4.3710   58.110   4.0357 -6.033096 5.949180 
1 1 1   22    1    7 o   42.578   3.8123   19.555   3.2053   16.156   4.1993   24.299   4.9615   38.166   5.5013   46.990   5.2793 -8.823963 7.624620 
1 1 1   22    1    9 o   34.440   4.8111   14.732   3.1835   17.064   4.8082   12.911   4.2480   36.956   6.7566   31.924   6.8509 5.031960 9.622237 
1 1 1   22    1   11 o   14.764   4.7398  -1.4265   3.0386  -3.8684   3.9472   2.1259   4.7609   12.014   5.7575   17.515   7.5309 -5.501513 9.479630 
1 1 1   22    2    0 o   60.642   5.6884   39.561   6.7860   39.561   6.7860   39.561   6.7860   60.642   5.6884   60.642   5.6884 0.000000 0.000000 
1 1 1   22    2    2 o   70.995   2.7021   53.068   3.7932   49.937   5.6994   55.558   5.0822   68.830   4.1402   73.159   3.4734 -4.328293 5.404254 
1 1 1   22    2    4 o   26.478   5.4476   8.7107   3.1320   10.399   4.2670   6.7388   4.6116   29.353   7.2919   23.603   8.0953 5.750290 10.89522 
1 1 1   22    2    6 o   54.894   2.9721   32.137   3.2378   35.655   4.5133   28.408   4.6474   58.242   3.8746   51.546   4.5080 6.696400 5.944299 
1 1 1   22    2    8 o   48.764   3.5131   26.793   3.3586   29.358   4.5088   23.595   5.0341   52.011   4.3345   45.518   5.5298 6.492607 7.026120 
1 1 1   22    2   10 o   30.306   4.9442   11.868   2.9503   13.426   4.1224   10.232   4.2242   32.933   6.4898   27.679   7.4607 5.254053 9.888372 
1 1 1   22    3    1 o   37.998   5.3432   18.914   3.6924   12.588   6.3583   22.133   4.5356   30.701   9.4408   45.294   5.0068 -14.59322 10.68632 
1 1 1   22    3    3 o   65.667   2.9383   46.097   3.7676   42.010   5.8269   49.034   4.9390   62.705   4.6462   68.630   3.5983 -5.924660 5.876670 
1 1 1   22    3    5 o   19.979   5.2841   4.0126   3.0492   6.5045   4.1133   0.9725   4.5433   23.139   7.6460   16.818   7.2955 6.321058 10.56813 
1 1 1   22    3    7 o   14.384   4.6644  -1.2461   3.0129  -1.8646   4.0158  -0.4495   4.5572   13.458   6.2413   15.310   6.9335 -1.851551 9.328853 
1 1 1   22    3    9 o   88.463   2.3397   82.920   4.0827   82.658   6.2955   83.110   5.3636   87.920   3.5802   89.006   3.0130 -1.086037 4.679359 
1 1 1   22    3   11 o   50.263   5.7305   31.857   4.0637   32.009   4.4819   31.156   9.6346   54.757   4.0925   45.768   10.705 8.988338 11.46092 
1 1 1   22    4    0 o   74.417   3.4593   56.788   5.1248   56.788   5.1248   56.788   5.1248   74.417   3.4593   74.417   3.4593 0.000000 0.000000 
1 1 1   22    4    2 o   61.349   3.0201   39.582   3.6375   41.337   5.7611   38.418   4.6908   62.169   4.6335   60.528   3.8749 1.640358 6.040181 
1 1 1   22    4    4 o  100.821   2.7381  107.496   4.9690  105.333   9.2309  108.378   5.8962   98.987   4.6627  102.655   2.8719 -3.667557 5.476130 
1 1 1   22    4    6 f   15.644   4.8702   0.2840   3.0273   2.1079   4.2525  -1.5902   4.3106   17.155   7.2358   14.133   6.5205 3.022520 9.740313 
1 1 1   22    4    8 o   50.846   3.1436   28.703   3.1747   25.206   4.4915   32.194   4.4878   47.407   4.7372   54.284   4.1336 -6.876720 6.287101 
1 1 1   22    4   10 o   28.691   5.0272   9.4286   3.1200   4.2124   3.9902   17.635   5.0048   19.318   7.3866   38.064   6.8213 -18.74618 10.05448 
1 1 1   22    5    1 o   41.607   3.7782   19.028   3.1158   22.232   4.4879   16.047   4.3291   45.250   4.9590   37.964   5.7016 7.285492 7.556457 
1 1 1   22    5    3 o   23.892   4.6751   5.7979   2.9581   13.272   4.3044  -0.8909   4.0721   33.376   6.6844   14.408   6.5380 18.96765 9.350226 
1 1 1   22    5    5 o   19.095   5.3931   3.9289   3.0727   3.7501   4.9407   4.0417   3.9239   19.235   7.9364   18.954   7.3045 0.2811413 10.78620 
1 1 1   22    5    7 o   31.433   5.4265   13.475   3.3934   12.246   4.9581   14.559   4.6542   29.422   8.1509   33.443   7.1658 -4.020639 10.85292 
1 1 1   22    5    9 o   14.844   4.7586  -1.0681   3.0374  -2.8894   3.9606   1.5329   4.7329   12.641   5.9581   17.047   7.4213 -4.406952 9.517116 
1 1 1   22    6    0 o   30.386   9.0671   12.606   4.7899   12.606   4.7899   12.606   4.7899   30.386   9.0671   30.386   9.0671 0.000000 0.000000 
1 1 1   22    6    2 o   41.487   3.6990   19.330   3.0650   18.400   4.3518   20.246   4.3176   40.355   5.3920   42.620   5.0652 -2.265038 7.397947 
1 1 1   22    6    4 o   82.304   2.4262   70.983   3.9461   77.135   6.1599   66.702   5.1391   85.027   3.6223   79.582   3.2288 5.444656 4.852463 
1 1 1   22    6    6 f   21.511   5.4381   6.2478   2.9601   6.1069   4.4032   6.3640   3.9985   21.275   7.8478   21.746   7.5302 -0.4702091 10.87623 
1 1 1   22    6    8 o   42.574   4.4688   20.063   3.6933   16.386   4.5991   26.740   6.1977   37.579   6.1193   47.570   6.5143 -9.991352 8.937668 
1 1 1   22    7    1 o   68.832   2.6945   51.022   3.6769   50.604   4.8874   51.568   5.5812   68.838   3.5499   68.827   4.0545 0.1052094E-01 5.388975 
1 1 1   22    7    3 o   58.360   3.0347   37.151   3.5144   39.790   5.3762   35.181   4.6439   59.911   4.4869   56.810   4.0872 3.100437 6.069402 
1 1 1   22    7    5 o   76.974   2.9718   67.589   4.2488   52.488   6.8848   76.878   5.3997   68.327   5.0381   85.621   3.1533 -17.29376 5.943534 
1 1 1   22    7    7 o   45.834   3.7937   23.482   3.3998   23.783   4.4079   23.040   5.3414   46.735   4.7158   44.932   5.9438 1.803043 7.587347 
1 1 1   22    8    0 o  153.542   3.6168  243.514   11.093  243.514   11.093  243.514   11.093  153.542   3.6168  153.542   3.6168 0.000000 0.000000 
1 1 1   22    8    2 o   80.608   2.2940   68.135   3.6886   61.990   5.1609   74.552   5.2739   76.754   3.3620   84.461   3.1221 -7.707619 4.588079 
1 1 1   22    8    4 o   41.247   3.9442   19.274   3.0569   13.674   4.1774   25.730   4.4854   33.878   6.3989   48.616   4.6130 -14.73869 7.888352 
#END OF REFLECTIONS
